LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.27393 -514.27393 7947.1703 -1003.3476 -1003.3476 25848.206 -514.27393 0 100 -515.54765 -515.54765 395.69319 272.76838 499.85549 414.45572 -515.54765 0 200 -515.55841 -515.55841 -53.862147 -68.777244 -177.57293 84.76373 -515.55841 0 300 -515.56011 -515.56011 -16.23484 64.419366 23.260538 -136.38442 -515.56011 0 400 -515.56021 -515.56021 0.63846366 -16.411917 0.12617248 18.201135 -515.56021 0 500 -515.56022 -515.56022 -2.1048718 -0.33476216 -4.7577045 -1.2221488 -515.56022 0 600 -515.99999 -515.99999 -430.44937 -190.38494 757.70228 -1858.6654 -515.99999 0 700 -516.0857 -516.0857 52.423429 1221.0939 -1047.2587 -16.564918 -516.0857 0 800 -516.11653 -516.11653 535.58148 857.96394 542.74961 206.03089 -516.11653 0 900 -516.1359 -516.1359 -127.96149 -12.3878 15.348761 -386.84542 -516.1359 0 1000 -516.14916 -516.14916 -45.24358 47.951847 -91.693396 -91.989191 -516.14916 0 1100 -516.1512 -516.1512 170.35866 -9.0474535 497.6763 22.44713 -516.1512 0 1200 -516.15591 -516.15591 -49.814352 79.852758 10.035231 -239.33105 -516.15591 0 1300 -516.1567 -516.1567 -9.0458627 59.673377 -54.813509 -31.997456 -516.1567 0 1400 -516.15706 -516.15706 7.9284246 11.152932 12.739138 -0.10679574 -516.15706 0 1500 -516.15723 -516.15723 -6.4142835 -1.4348011 -1.5763551 -16.231694 -516.15723 0 1600 -516.15732 -516.15732 -3.0406947 -4.1136419 8.4861113 -13.494554 -516.15732 0 1700 -516.15735 -516.15735 -2.3822 -5.9435352 -2.9800494 1.7769846 -516.15735 0 1800 -516.15737 -516.15737 1.4425556 -0.39085946 12.285459 -7.5669329 -516.15737 0 1900 -516.15741 -516.15741 2.2166333 3.7958643 3.1732102 -0.31917461 -516.15741 0 2000 -516.15742 -516.15742 1.5820606 3.3511548 0.43058156 0.96444546 -516.15742 0 2100 -516.15742 -516.15742 0.64142406 1.1289215 -0.03164089 0.82699152 -516.15742 0 2200 -516.15742 -516.15742 0.077336617 0.59804206 0.04951895 -0.41555116 -516.15742 0 2300 -516.15742 -516.15742 0.11461285 0.051232175 0.061604559 0.23100181 -516.15742 0 2400 -516.15742 -516.15742 0.075369756 0.10481964 0.14992242 -0.028632799 -516.15742 0 2500 -516.15742 -516.15742 0.046180235 -0.29766107 0.33570845 0.10049332 -516.15742 0 2589 -516.15742 -516.15742 0.11704032 0.022370834 0.12759463 0.20115549 -516.15742 0 Loop time of 2.9653 on 1 procs for 2589 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 = -514.273932251 -516.157415777 -516.157415777 Force two-norm initial, final = 22.7611 0.000198049 Force max component initial, final = 20.4055 0.000158781 Final line search alpha, max atom move = 1 0.000158781 Iterations, force evaluations = 2589 5180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1588 | 2.1588 | 2.1588 | 0.0 | 72.80 Neigh | 0.48122 | 0.48122 | 0.48122 | 0.0 | 16.23 Comm | 0.1058 | 0.1058 | 0.1058 | 0.0 | 3.57 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.219 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 1001 Dangerous builds = 562 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2589 -514.39841 -514.39841 7165.6384 3792.1136 -5565.226 23270.028 -514.39841 0 2600 -515.32949 -515.32949 -7227.0826 -7901.1684 -8513.625 -5266.4544 -515.32949 0 2700 -515.47973 -515.47973 -168.05508 475.39272 -819.6727 -159.88526 -515.47973 0 2800 -515.49399 -515.49399 98.256011 7.9019526 488.59531 -201.72923 -515.49399 0 2900 -515.96234 -515.96234 -149.68908 -273.86045 77.426107 -252.6329 -515.96234 0 3000 -516.10335 -516.10335 -103.41298 -208.40576 -505.51078 403.67759 -516.10335 0 3100 -516.14696 -516.14696 252.56805 540.74471 -201.77854 418.73797 -516.14696 0 3200 -516.16631 -516.16631 -60.000561 -89.337117 -139.34001 48.675445 -516.16631 0 3300 -516.17455 -516.17455 30.674364 11.879057 42.400507 37.743527 -516.17455 0 3400 -516.18058 -516.18058 22.752435 17.444208 28.307561 22.505536 -516.18058 0 3500 -516.19014 -516.19014 -63.504562 -130.63159 -63.431146 3.5490481 -516.19014 0 3600 -516.19063 -516.19063 2.3802133 11.655418 -13.217082 8.7023035 -516.19063 0 3700 -516.19063 -516.19063 5.5411267 7.0436531 4.496271 5.083456 -516.19063 0 3800 -516.19064 -516.19064 3.9577028 2.021556 1.304775 8.5467773 -516.19064 0 3900 -516.19064 -516.19064 -0.4369434 -1.2705806 0.13089874 -0.17114836 -516.19064 0 4000 -516.19064 -516.19064 -0.71560502 0.049730797 -0.51000338 -1.6865425 -516.19064 0 4100 -516.19064 -516.19064 0.069621359 -0.52400691 0.24083489 0.4920361 -516.19064 0 4200 -516.19064 -516.19064 -0.1056022 -0.16437156 -0.12655374 -0.025881314 -516.19064 0 4300 -516.19064 -516.19064 -0.0582446 -0.17542584 -0.011124244 0.011816287 -516.19064 0 4400 -516.19064 -516.19064 0.0012106387 -0.0016089659 0.0033112474 0.0019296347 -516.19064 0 4476 -516.19064 -516.19064 -0.00075328576 -0.0051738836 -0.0079699714 0.010883998 -516.19064 0 Loop time of 2.38009 on 1 procs for 1887 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 = -514.398405998 -516.190642118 -516.190642118 Force two-norm initial, final = 21.1215 1.14839e-05 Force max component initial, final = 18.3764 8.5953e-06 Final line search alpha, max atom move = 1 8.5953e-06 Iterations, force evaluations = 1887 3773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7906 | 1.7906 | 1.7906 | 0.0 | 75.23 Neigh | 0.33417 | 0.33417 | 0.33417 | 0.0 | 14.04 Comm | 0.071912 | 0.071912 | 0.071912 | 0.0 | 3.02 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1831 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 638 Dangerous builds = 357 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4476 -516.19064 -516.19064 -0.00075328582 -0.0051738836 -0.0079699715 0.010883998 -516.19064 0 4500 -516.19064 -516.19064 1.1962992e-05 -4.7541537e-05 -0.00016281356 0.00024624407 -516.19064 0 4559 -516.19064 -516.19064 -1.6570035e-07 -1.1413713e-05 -1.2101813e-05 2.3018425e-05 -516.19064 0 Loop time of 0.090564 on 1 procs for 83 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 = -516.190642118 -516.190642118 -516.190642118 Force two-norm initial, final = 1.14644e-05 2.25915e-08 Force max component initial, final = 8.59446e-06 1.81763e-08 Final line search alpha, max atom move = 1 1.81763e-08 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082302 | 0.082302 | 0.082302 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 2.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.08 Other | | 0.006133 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 4559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4559 -516.1739 -516.1739 78.383366 -540.66845 559.04044 216.77811 -516.1739 0 4600 -516.17415 -516.17415 17.033728 -23.316973 24.267967 50.150189 -516.17415 0 4700 -516.17416 -516.17416 0.59838222 0.49686585 0.68915376 0.60912705 -516.17416 0 4775 -516.17416 -516.17416 0.037151585 0.044138173 0.041540563 0.025776019 -516.17416 0 Loop time of 0.34481 on 1 procs for 216 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 = -516.173897585 -516.17415807 -516.17415807 Force two-norm initial, final = 0.640163 6.12515e-05 Force max component initial, final = 0.441442 3.48647e-05 Final line search alpha, max atom move = 1 3.48647e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29943 | 0.29943 | 0.29943 | 0.0 | 86.84 Neigh | 0.021852 | 0.021852 | 0.021852 | 0.0 | 6.34 Comm | 0.0062079 | 0.0062079 | 0.0062079 | 0.0 | 1.80 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.06 Other | | 0.01707 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 4775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4775 -516.13134 -516.13134 206.58616 -497.50137 558.22765 559.03218 -516.13134 0 4800 -516.13227 -516.13227 -104.49466 -11.276641 -179.49656 -122.71079 -516.13227 0 4900 -516.13237 -516.13237 -0.23489411 2.7554669 -5.0412164 1.5810672 -516.13237 0 5000 -516.13237 -516.13237 -0.17075336 -0.36512077 -0.64248024 0.49534094 -516.13237 0 5100 -516.13237 -516.13237 0.014187263 0.19098414 -0.28933876 0.14091641 -516.13237 0 5200 -516.13237 -516.13237 0.0098951726 0.0029839388 0.014065767 0.012635812 -516.13237 0 5300 -516.13237 -516.13237 8.5551853e-06 3.5748497e-06 9.4981606e-06 1.2592545e-05 -516.13237 0 5317 -516.13237 -516.13237 -5.693237e-05 -3.0009565e-05 -8.016174e-05 -6.0625805e-05 -516.13237 0 Loop time of 0.570615 on 1 procs for 542 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 = -516.131337063 -516.132369161 -516.132369161 Force two-norm initial, final = 0.752104 9.50216e-08 Force max component initial, final = 0.441454 6.32957e-08 Final line search alpha, max atom move = 1 6.32957e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48246 | 0.48246 | 0.48246 | 0.0 | 84.55 Neigh | 0.025027 | 0.025027 | 0.025027 | 0.0 | 4.39 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 2.75 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.08 Other | | 0.04685 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 5317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5317 -516.07559 -516.07559 290.04023 -407.05348 519.25922 757.91495 -516.07559 0 5400 -516.07731 -516.07731 -5.4295947 17.211456 -16.035195 -17.465044 -516.07731 0 5500 -516.07733 -516.07733 0.86171937 0.83165887 0.43450607 1.3189932 -516.07733 0 5600 -516.07733 -516.07733 1.0688686 1.1184281 0.84808808 1.2400897 -516.07733 0 5700 -516.07733 -516.07733 -0.26572772 -0.10156797 -0.45994826 -0.23566694 -516.07733 0 5712 -516.07733 -516.07733 -0.13756179 -0.14876046 -0.1269591 -0.1369658 -516.07733 0 Loop time of 0.438147 on 1 procs for 395 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.075585916 -516.077331554 -516.077331554 Force two-norm initial, final = 0.818259 0.000190186 Force max component initial, final = 0.598575 0.000117531 Final line search alpha, max atom move = 1 0.000117531 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36031 | 0.36031 | 0.36031 | 0.0 | 82.24 Neigh | 0.027555 | 0.027555 | 0.027555 | 0.0 | 6.29 Comm | 0.013181 | 0.013181 | 0.013181 | 0.0 | 3.01 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.09 Other | | 0.03662 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5712 -516.01792 -516.01792 333.1437 -279.65419 453.60164 825.48364 -516.01792 0 5800 -516.0199 -516.0199 4.1366577 -27.856788 25.91187 14.354891 -516.0199 0 5900 -516.01991 -516.01991 0.0020670532 0.38550662 -0.11010581 -0.26919966 -516.01991 0 6000 -516.01991 -516.01991 -0.24469346 -0.12274931 -0.19655677 -0.4147743 -516.01991 0 6100 -516.01991 -516.01991 -0.037453122 -0.30756927 -0.37570158 0.57091149 -516.01991 0 6200 -516.01991 -516.01991 -0.004068561 -0.0027060831 -0.001953894 -0.007545706 -516.01991 0 6297 -516.01991 -516.01991 -7.9782268e-07 -1.0898182e-05 3.3043768e-05 -2.4539054e-05 -516.01991 0 Loop time of 0.740451 on 1 procs for 585 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 = -516.017924243 -516.019910845 -516.019910845 Force two-norm initial, final = 0.804915 1.13513e-07 Force max component initial, final = 0.652045 2.74506e-08 Final line search alpha, max atom move = 1 2.74506e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6456 | 0.6456 | 0.6456 | 0.0 | 87.19 Neigh | 0.024963 | 0.024963 | 0.024963 | 0.0 | 3.37 Comm | 0.017689 | 0.017689 | 0.017689 | 0.0 | 2.39 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.07 Other | | 0.05158 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 6297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6297 -515.9669 -515.9669 347.32686 -123.13457 373.44192 791.67324 -515.9669 0 6300 -515.96717 -515.96717 419.11609 312.02291 103.47458 841.85079 -515.96717 0 6400 -515.96867 -515.96867 -19.585421 -10.882624 -24.618648 -23.25499 -515.96867 0 6500 -515.96867 -515.96867 -1.0111397 -1.2133239 0.96871602 -2.7888112 -515.96867 0 6600 -515.96867 -515.96867 0.1878472 0.500081 0.40300507 -0.33954448 -515.96867 0 6700 -515.96867 -515.96867 0.011921184 -0.11433731 -0.063019064 0.21311993 -515.96867 0 6800 -515.96867 -515.96867 0.00037367179 0.0026345784 -0.0009929252 -0.00052063785 -515.96867 0 6817 -515.96867 -515.96867 3.4781646e-05 -0.00039518826 -0.000233073 0.0007326062 -515.96867 0 Loop time of 0.759081 on 1 procs for 520 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 = -515.966903913 -515.968672242 -515.968672242 Force two-norm initial, final = 0.72634 9.19793e-07 Force max component initial, final = 0.625459 5.78779e-07 Final line search alpha, max atom move = 1 5.78779e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65024 | 0.65024 | 0.65024 | 0.0 | 85.66 Neigh | 0.027421 | 0.027421 | 0.027421 | 0.0 | 3.61 Comm | 0.019211 | 0.019211 | 0.019211 | 0.0 | 2.53 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.07 Other | | 0.06157 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 6817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6817 -515.92859 -515.92859 345.20999 58.708077 287.68124 689.24066 -515.92859 0 6900 -515.92987 -515.92987 8.2469071 32.742367 -24.801625 16.79998 -515.92987 0 7000 -515.92989 -515.92989 0.15535837 0.72786262 -1.0237938 0.76200628 -515.92989 0 7100 -515.92989 -515.92989 0.068364738 0.12146771 0.42368418 -0.34005768 -515.92989 0 7200 -515.92989 -515.92989 0.12425535 0.17190292 0.086249048 0.11461408 -515.92989 0 7300 -515.92989 -515.92989 -0.0053513815 -0.018278623 -0.016664042 0.018888521 -515.92989 0 7400 -515.92989 -515.92989 0.0061405169 0.011559723 0.0039229711 0.0029388569 -515.92989 0 7427 -515.92989 -515.92989 0.00054110264 -0.0035956002 0.0021515263 0.0030673818 -515.92989 0 Loop time of 0.994613 on 1 procs for 610 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 = -515.928590358 -515.929887003 -515.929887003 Force two-norm initial, final = 0.615231 5.25651e-06 Force max component initial, final = 0.544644 2.84181e-06 Final line search alpha, max atom move = 1 2.84181e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83363 | 0.83363 | 0.83363 | 0.0 | 83.81 Neigh | 0.053184 | 0.053184 | 0.053184 | 0.0 | 5.35 Comm | 0.021818 | 0.021818 | 0.021818 | 0.0 | 2.19 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.08 Other | | 0.08506 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 7427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7427 -515.90437 -515.90437 163.22445 -127.94885 167.39763 450.22458 -515.90437 0 7500 -515.90486 -515.90486 2.6428092 1.1401489 3.873781 2.9144978 -515.90486 0 7600 -515.90487 -515.90487 1.1405009 3.1465409 0.55600346 -0.28104156 -515.90487 0 7700 -515.90487 -515.90487 0.30804789 0.91935961 0.18902797 -0.18424391 -515.90487 0 7800 -515.90487 -515.90487 -0.013946027 0.17517327 -0.15742238 -0.059588976 -515.90487 0 7900 -515.90487 -515.90487 0.0010191395 0.0027894239 0.0092171759 -0.0089491812 -515.90487 0 8000 -515.90487 -515.90487 -2.4457574e-05 -0.00022694191 -0.00090090158 0.0010544708 -515.90487 0 8100 -515.90487 -515.90487 -8.2030435e-07 4.8935512e-06 2.5891187e-05 -3.3245651e-05 -515.90487 0 8127 -515.90487 -515.90487 -4.3632253e-06 -2.9354284e-06 -7.1360624e-06 -3.0181853e-06 -515.90487 0 Loop time of 0.890485 on 1 procs for 700 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 = -515.904366438 -515.904865933 -515.904865933 Force two-norm initial, final = 0.405216 8.3622e-09 Force max component initial, final = 0.355845 5.64062e-09 Final line search alpha, max atom move = 1 5.64062e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77492 | 0.77492 | 0.77492 | 0.0 | 87.02 Neigh | 0.015778 | 0.015778 | 0.015778 | 0.0 | 1.77 Comm | 0.023347 | 0.023347 | 0.023347 | 0.0 | 2.62 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.09 Other | | 0.07548 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 8127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8127 -515.89143 -515.89143 92.323353 -58.89529 74.310355 261.55499 -515.89143 0 8200 -515.89156 -515.89156 1.1725818 -4.2302827 15.521998 -7.7739701 -515.89156 0 8300 -515.89156 -515.89156 0.12677683 0.31231541 0.18679746 -0.11878238 -515.89156 0 8400 -515.89156 -515.89156 0.076814502 0.024026134 0.068457323 0.13796005 -515.89156 0 8500 -515.89156 -515.89156 -0.086782643 -0.11437073 -0.056793888 -0.089183312 -515.89156 0 8600 -515.89156 -515.89156 -0.0010548141 -0.0011280911 -0.0011927065 -0.00084364475 -515.89156 0 8700 -515.89156 -515.89156 -2.8716164e-07 -2.1968734e-06 -1.697283e-06 3.0326714e-06 -515.89156 0 8800 -515.89156 -515.89156 -1.3770129e-08 -2.2601489e-08 -1.3558239e-08 -5.1506589e-09 -515.89156 0 8804 -515.89156 -515.89156 8.6547221e-09 4.7564951e-08 -9.4030566e-09 -1.2197728e-08 -515.89156 0 Loop time of 1.0283 on 1 procs for 677 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 = -515.891430379 -515.891563623 -515.891563623 Force two-norm initial, final = 0.224564 4.32366e-11 Force max component initial, final = 0.206746 3.76008e-11 Final line search alpha, max atom move = 1 3.76008e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83292 | 0.83292 | 0.83292 | 0.0 | 81.00 Neigh | 0.021762 | 0.021762 | 0.021762 | 0.0 | 2.12 Comm | 0.027074 | 0.027074 | 0.027074 | 0.0 | 2.63 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.08 Other | | 0.1456 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8804 -515.89054 -515.89054 34.995213 40.739961 -13.239044 77.484723 -515.89054 0 8900 -515.89055 -515.89055 0.75067421 0.07770709 0.33404741 1.8402681 -515.89055 0 9000 -515.89055 -515.89055 0.043401869 0.062679424 0.044488391 0.023037791 -515.89055 0 9049 -515.89055 -515.89055 -0.061598182 -0.099960144 -0.039250269 -0.045584133 -515.89055 0 Loop time of 0.338762 on 1 procs for 245 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 = -515.890544465 -515.890553399 -515.890553399 Force two-norm initial, final = 0.0711814 9.34689e-05 Force max component initial, final = 0.0612513 7.90186e-05 Final line search alpha, max atom move = 1 7.90186e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29876 | 0.29876 | 0.29876 | 0.0 | 88.19 Neigh | 0.0045526 | 0.0045526 | 0.0045526 | 0.0 | 1.34 Comm | 0.0082548 | 0.0082548 | 0.0082548 | 0.0 | 2.44 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.08 Other | | 0.02688 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 9049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9049 -515.90131 -515.90131 -18.046021 138.75953 -97.635019 -95.262568 -515.90131 0 9100 -515.90142 -515.90142 -1.1291521 -1.5202013 -0.3220239 -1.5452312 -515.90142 0 9200 -515.90142 -515.90142 -0.87357216 -0.18081867 -1.3590615 -1.0808363 -515.90142 0 9300 -515.90142 -515.90142 0.011095304 0.11330653 -0.090575475 0.010554859 -515.90142 0 9367 -515.90142 -515.90142 -0.043376671 0.011341475 -0.05021216 -0.091259328 -515.90142 0 Loop time of 0.470908 on 1 procs for 318 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 = -515.901307248 -515.901422407 -515.901422407 Force two-norm initial, final = 0.164996 9.74626e-05 Force max component initial, final = 0.109691 7.21428e-05 Final line search alpha, max atom move = 1 7.21428e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39234 | 0.39234 | 0.39234 | 0.0 | 83.31 Neigh | 0.010769 | 0.010769 | 0.010769 | 0.0 | 2.29 Comm | 0.010639 | 0.010639 | 0.010639 | 0.0 | 2.26 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.08 Other | | 0.05672 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 9367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9367 -515.92393 -515.92393 -175.43729 -16.320558 -201.45577 -308.53554 -515.92393 0 9400 -515.92446 -515.92446 9.3500395 39.938471 5.7256933 -17.614045 -515.92446 0 9500 -515.92448 -515.92448 -0.33761878 -0.85918691 0.0031422983 -0.15681174 -515.92448 0 9600 -515.92448 -515.92448 0.045292045 0.01944731 0.015667813 0.10076101 -515.92448 0 9700 -515.92448 -515.92448 0.010395523 0.013942541 0.023462465 -0.0062184365 -515.92448 0 9800 -515.92448 -515.92448 -3.9039331e-05 0.00057509282 -0.0010797841 0.00038757327 -515.92448 0 9900 -515.92448 -515.92448 8.5995736e-07 1.4064111e-06 -6.520958e-08 1.2386705e-06 -515.92448 0 9931 -515.92448 -515.92448 3.7707032e-07 3.3474213e-07 4.2767297e-07 3.6879587e-07 -515.92448 0 Loop time of 0.836155 on 1 procs for 564 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 = -515.923931952 -515.924484186 -515.924484186 Force two-norm initial, final = 0.315635 5.20238e-10 Force max component initial, final = 0.243897 3.38042e-10 Final line search alpha, max atom move = 1 3.38042e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73188 | 0.73188 | 0.73188 | 0.0 | 87.53 Neigh | 0.023152 | 0.023152 | 0.023152 | 0.0 | 2.77 Comm | 0.019876 | 0.019876 | 0.019876 | 0.0 | 2.38 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.08 Other | | 0.06049 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9931 -515.96008 -515.96008 -216.85601 56.991439 -281.73173 -425.82773 -515.96008 0 10000 -515.96105 -515.96105 20.240302 33.411366 16.867463 10.442078 -515.96105 0 10100 -515.96106 -515.96106 -0.39123826 -1.1084902 0.19589749 -0.26112205 -515.96106 0 10200 -515.96106 -515.96106 -0.048660709 -0.12744142 0.055904163 -0.074444874 -515.96106 0 10300 -515.96106 -515.96106 -0.13788706 0.18719966 -0.52091355 -0.079947288 -515.96106 0 10400 -515.96106 -515.96106 0.0067127286 0.010378414 0.0038864579 0.0058733137 -515.96106 0 10418 -515.96106 -515.96106 -0.020406816 -0.0070415671 -0.016692423 -0.037486457 -515.96106 0 Loop time of 0.73314 on 1 procs for 487 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 = -515.960077134 -515.961056311 -515.961056311 Force two-norm initial, final = 0.435691 3.33055e-05 Force max component initial, final = 0.336577 2.96292e-05 Final line search alpha, max atom move = 1 2.96292e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6175 | 0.6175 | 0.6175 | 0.0 | 84.23 Neigh | 0.025452 | 0.025452 | 0.025452 | 0.0 | 3.47 Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 2.40 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.08 Other | | 0.07188 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 10418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10418 -516.00488 -516.00488 -196.64776 215.76321 -347.77073 -457.93574 -516.00488 0 10500 -516.00606 -516.00606 4.074723 4.9865997 -1.8579314 9.0955008 -516.00606 0 10600 -516.00606 -516.00606 -1.3098186 -1.7450538 -1.6440011 -0.54040081 -516.00606 0 10700 -516.00606 -516.00606 -0.63182368 -1.057762 -0.61663605 -0.22107296 -516.00606 0 10800 -516.00607 -516.00607 0.060040621 0.1343863 0.02020744 0.025528128 -516.00607 0 10900 -516.00607 -516.00607 0.0035907179 0.037357826 -0.03081372 0.0042280474 -516.00607 0 11000 -516.00607 -516.00607 -0.0012228185 0.0020027236 -0.0044230548 -0.0012481242 -516.00607 0 11100 -516.00607 -516.00607 -0.00011489258 0.00030695384 -0.00028515612 -0.00036647545 -516.00607 0 11200 -516.00607 -516.00607 -1.2308555e-07 3.5136134e-06 -7.4403378e-06 3.5574678e-06 -516.00607 0 11296 -516.00607 -516.00607 3.3778396e-09 -1.0018866e-09 7.0915441e-09 4.0438614e-09 -516.00607 0 Loop time of 1.44607 on 1 procs for 878 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 = -516.0048755 -516.006065051 -516.006065051 Force two-norm initial, final = 0.515265 9.76959e-12 Force max component initial, final = 0.361904 5.60415e-12 Final line search alpha, max atom move = 1 5.60415e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 84.36 Neigh | 0.039076 | 0.039076 | 0.039076 | 0.0 | 2.70 Comm | 0.06886 | 0.06886 | 0.06886 | 0.0 | 4.76 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.07 Other | | 0.117 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 11296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11296 -516.05129 -516.05129 -152.54597 352.16283 -404.01041 -405.79035 -516.05129 0 11300 -516.05208 -516.05208 -103.62098 244.72191 -288.1248 -267.46006 -516.05208 0 11400 -516.05239 -516.05239 -2.0537713 -5.8994789 1.8140759 -2.075911 -516.05239 0 11500 -516.05239 -516.05239 -0.16304409 -0.42975539 3.1200589 -3.1794358 -516.05239 0 11600 -516.05239 -516.05239 0.13620594 0.16410592 0.17746798 0.067043919 -516.05239 0 11700 -516.05239 -516.05239 0.0014479241 -0.0051162996 -0.0059286988 0.015388771 -516.05239 0 11758 -516.05239 -516.05239 -0.012768836 -0.017088424 -0.0078069094 -0.013411175 -516.05239 0 Loop time of 0.656281 on 1 procs for 462 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 = -516.051293401 -516.0523884 -516.0523884 Force two-norm initial, final = 0.556592 1.84284e-05 Force max component initial, final = 0.320651 1.34992e-05 Final line search alpha, max atom move = 1 1.34992e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53665 | 0.53665 | 0.53665 | 0.0 | 81.77 Neigh | 0.027467 | 0.027467 | 0.027467 | 0.0 | 4.19 Comm | 0.016194 | 0.016194 | 0.016194 | 0.0 | 2.47 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.08 Other | | 0.07535 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 11758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11758 -516.0904 -516.0904 -73.631066 464.39698 -443.13957 -242.15061 -516.0904 0 11800 -516.09105 -516.09105 -15.11129 -22.118816 -21.173748 -2.0413063 -516.09105 0 11900 -516.09107 -516.09107 -0.6226658 0.69834524 -0.16707599 -2.3992666 -516.09107 0 12000 -516.09107 -516.09107 -0.25100964 -0.98551338 -0.022148427 0.25463288 -516.09107 0 12100 -516.09107 -516.09107 -0.087400778 0.1863757 -0.22137115 -0.22720689 -516.09107 0 12110 -516.09107 -516.09107 -0.074906752 -0.13822403 -0.12648923 0.039993009 -516.09107 0 Loop time of 0.519037 on 1 procs for 352 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 = -516.090402612 -516.091066086 -516.091066086 Force two-norm initial, final = 0.557538 0.000213148 Force max component initial, final = 0.366922 0.00010918 Final line search alpha, max atom move = 1 0.00010918 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42275 | 0.42275 | 0.42275 | 0.0 | 81.45 Neigh | 0.028421 | 0.028421 | 0.028421 | 0.0 | 5.48 Comm | 0.011532 | 0.011532 | 0.011532 | 0.0 | 2.22 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.07 Other | | 0.05587 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 12110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12110 -516.11198 -516.11198 48.477555 546.82959 -456.38896 54.992031 -516.11198 0 12200 -516.11218 -516.11218 0.24997514 0.38996629 0.20482719 0.15513193 -516.11218 0 12294 -516.11218 -516.11218 0.0025532407 0.0040757068 0.0025822719 0.0010017433 -516.11218 0 Loop time of 0.249123 on 1 procs for 184 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 = -516.11198256 -516.112182559 -516.112182559 Force two-norm initial, final = 0.56779 5.26366e-06 Force max component initial, final = 0.432028 3.2193e-06 Final line search alpha, max atom move = 1 3.2193e-06 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21666 | 0.21666 | 0.21666 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005466 | 0.005466 | 0.005466 | 0.0 | 2.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.08 Other | | 0.02678 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 12294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12294 -516.10626 -516.10626 -30.50026 443.20572 -484.51442 -50.192079 -516.10626 0 12300 -516.10635 -516.10635 -23.800621 -13.590034 -25.641896 -32.169934 -516.10635 0 12400 -516.10635 -516.10635 0.24380308 -0.14522869 0.24168394 0.63495398 -516.10635 0 12500 -516.10635 -516.10635 0.00094825409 0.0011324195 0.0011980712 0.00051427162 -516.10635 0 12530 -516.10635 -516.10635 0.00043413167 0.0021839584 0.0014675977 -0.0023491611 -516.10635 0 Loop time of 0.310228 on 1 procs for 236 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 = -516.106258973 -516.106352354 -516.106352354 Force two-norm initial, final = 0.520569 2.89429e-06 Force max component initial, final = 0.382805 1.85602e-06 Final line search alpha, max atom move = 1 1.85602e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27858 | 0.27858 | 0.27858 | 0.0 | 89.80 Neigh | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.37 Comm | 0.0071197 | 0.0071197 | 0.0071197 | 0.0 | 2.29 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.08 Other | | 0.02307 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 12530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12530 -516.06565 -516.06565 51.086284 383.23603 -462.43547 232.45828 -516.06565 0 12600 -516.06629 -516.06629 3.7447297 1.8113333 1.7284423 7.6944134 -516.06629 0 12700 -516.0663 -516.0663 0.45349709 1.0657835 -0.14930319 0.44401098 -516.0663 0 12800 -516.0663 -516.0663 -0.080680096 -0.21055763 0.15249728 -0.18397994 -516.0663 0 12900 -516.0663 -516.0663 -0.37906112 -0.19856205 -0.62879909 -0.30982222 -516.0663 0 13000 -516.0663 -516.0663 0.0078016592 -0.010731945 0.042119285 -0.0079823619 -516.0663 0 13054 -516.0663 -516.0663 -0.06034707 -0.070464173 -0.066473914 -0.044103122 -516.0663 0 Loop time of 0.77536 on 1 procs for 524 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 = -516.065652486 -516.066297655 -516.066297655 Force two-norm initial, final = 0.526052 8.64845e-05 Force max component initial, final = 0.365354 5.56638e-05 Final line search alpha, max atom move = 1 5.56638e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66908 | 0.66908 | 0.66908 | 0.0 | 86.29 Neigh | 0.026014 | 0.026014 | 0.026014 | 0.0 | 3.36 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 2.19 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.08 Other | | 0.06259 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 13054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13054 -515.98675 -515.98675 257.08173 347.06481 -388.39933 812.5797 -515.98675 0 13100 -515.9897 -515.9897 24.897777 26.903107 40.670041 7.1201818 -515.9897 0 13200 -515.98979 -515.98979 0.84209685 -0.018882472 2.299837 0.24533607 -515.98979 0 13300 -515.9898 -515.9898 -1.3189288 0.65538139 -1.3931955 -3.2189723 -515.9898 0 13400 -515.9898 -515.9898 -0.58289155 -1.3861602 0.53500267 -0.89751706 -515.9898 0 13500 -515.9898 -515.9898 0.28652184 0.40607814 0.29349675 0.15999062 -515.9898 0 13600 -515.9898 -515.9898 -0.017135121 -0.014213318 -0.010739611 -0.026452434 -515.9898 0 13700 -515.9898 -515.9898 -6.5320051e-06 -4.3312189e-05 -7.8909098e-05 0.00010262527 -515.9898 0 13800 -515.9898 -515.9898 2.4948209e-07 -2.6779192e-07 -3.3460538e-07 1.3508436e-06 -515.9898 0 13882 -515.9898 -515.9898 -1.0916876e-08 -1.401381e-08 -1.0055796e-08 -8.6810222e-09 -515.9898 0 Loop time of 1.31293 on 1 procs for 828 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 = -515.986745877 -515.989796664 -515.989796664 Force two-norm initial, final = 0.812671 3.2307e-11 Force max component initial, final = 0.642017 1.10732e-11 Final line search alpha, max atom move = 1 1.10732e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 83.67 Neigh | 0.029246 | 0.029246 | 0.029246 | 0.0 | 2.23 Comm | 0.027354 | 0.027354 | 0.027354 | 0.0 | 2.08 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.07 Other | | 0.1568 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 13882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13882 -515.87525 -515.87525 444.52847 275.38926 -290.38228 1348.5784 -515.87525 0 13900 -515.88127 -515.88127 439.47135 556.32743 466.24761 295.83901 -515.88127 0 14000 -515.88206 -515.88206 -4.1048026 2.8579889 -24.65007 9.4776737 -515.88206 0 14100 -515.88207 -515.88207 -2.6610581 -4.6132267 -2.650768 -0.71917962 -515.88207 0 14200 -515.88207 -515.88207 0.032413847 -0.35991282 0.70338418 -0.24622982 -515.88207 0 14300 -515.88207 -515.88207 -0.24505297 -0.26084385 -0.2145926 -0.25972246 -515.88207 0 14400 -515.88207 -515.88207 -0.051778996 0.031173159 -0.1244498 -0.062060341 -515.88207 0 14500 -515.88207 -515.88207 -0.019427646 -0.01693029 -0.023529033 -0.017823614 -515.88207 0 14570 -515.88207 -515.88207 -0.014223195 -0.014960463 -0.013906997 -0.013802124 -515.88207 0 Loop time of 0.819332 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 = -515.875246551 -515.882071322 -515.882071322 Force two-norm initial, final = 1.18702 2.02511e-05 Force max component initial, final = 1.06569 1.18259e-05 Final line search alpha, max atom move = 1 1.18259e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67701 | 0.67701 | 0.67701 | 0.0 | 82.63 Neigh | 0.044846 | 0.044846 | 0.044846 | 0.0 | 5.47 Comm | 0.024734 | 0.024734 | 0.024734 | 0.0 | 3.02 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.10 Other | | 0.07181 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14570 -515.74325 -515.74325 592.12179 195.66822 -184.42855 1765.1257 -515.74325 0 14600 -515.75294 -515.75294 45.934027 72.978296 134.0663 -69.242519 -515.75294 0 14700 -515.75383 -515.75383 -3.2723725 -0.80595234 -12.681261 3.6700955 -515.75383 0 14800 -515.75383 -515.75383 3.5753694 0.32990264 5.4356802 4.9605254 -515.75383 0 14900 -515.75383 -515.75383 -0.4995317 -1.5148935 -0.40715897 0.42345736 -515.75383 0 15000 -515.75383 -515.75383 0.039940322 -0.048519871 0.28058493 -0.11224409 -515.75383 0 15100 -515.75383 -515.75383 0.012294565 0.010254986 0.018490965 0.0081377448 -515.75383 0 15200 -515.75383 -515.75383 3.6082019e-05 -0.00026014947 0.00020097365 0.00016742187 -515.75383 0 15297 -515.75383 -515.75383 -1.5360912e-06 -1.1037098e-05 6.8297885e-06 -4.0096383e-07 -515.75383 0 Loop time of 0.847138 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 = -515.743252308 -515.75383161 -515.75383161 Force two-norm initial, final = 1.50322 1.05588e-08 Force max component initial, final = 1.39527 8.72865e-09 Final line search alpha, max atom move = 1 8.72865e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70235 | 0.70235 | 0.70235 | 0.0 | 82.91 Neigh | 0.046443 | 0.046443 | 0.046443 | 0.0 | 5.48 Comm | 0.025139 | 0.025139 | 0.025139 | 0.0 | 2.97 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.10 Other | | 0.07223 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 15297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15297 -515.6045 -515.6045 692.17603 135.39812 -82.901549 2024.0315 -515.6045 0 15300 -515.60809 -515.60809 1359.0721 299.81814 359.81295 3417.5851 -515.60809 0 15400 -515.61754 -515.61754 3.019599 -40.582315 39.673686 9.9674261 -515.61754 0 15500 -515.6176 -515.6176 0.57225299 0.25219765 -0.15733926 1.6219006 -515.6176 0 15600 -515.61761 -515.61761 -2.6814543 -1.3636664 -0.91089182 -5.7698046 -515.61761 0 15700 -515.61761 -515.61761 -0.048284952 -0.10948209 0.016811725 -0.052184489 -515.61761 0 15800 -515.61761 -515.61761 -7.2831522e-05 -0.00011082428 -2.7674557e-05 -7.9995733e-05 -515.61761 0 15900 -515.61761 -515.61761 -6.4694329e-07 2.8801887e-06 -3.1902782e-06 -1.6307403e-06 -515.61761 0 15968 -515.61761 -515.61761 -3.6930827e-08 -4.3424541e-08 -6.0301873e-08 -7.0660676e-09 -515.61761 0 Loop time of 0.844365 on 1 procs for 671 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 = -515.604500321 -515.617605998 -515.617605998 Force two-norm initial, final = 1.70507 7.17145e-11 Force max component initial, final = 1.60057 4.77088e-11 Final line search alpha, max atom move = 1 4.77088e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70714 | 0.70714 | 0.70714 | 0.0 | 83.75 Neigh | 0.036169 | 0.036169 | 0.036169 | 0.0 | 4.28 Comm | 0.03455 | 0.03455 | 0.03455 | 0.0 | 4.09 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.08 Other | | 0.06568 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 15968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15968 -515.47085 -515.47085 750.02354 113.97154 8.3904933 2127.7086 -515.47085 0 16000 -515.48381 -515.48381 -32.520271 -150.88321 50.558323 2.7640752 -515.48381 0 16100 -515.48473 -515.48473 0.772575 6.0336873 14.418416 -18.134378 -515.48473 0 16200 -515.48479 -515.48479 -0.058821353 -2.4697689 0.98521729 1.3080875 -515.48479 0 16300 -515.48479 -515.48479 0.88100688 1.5763568 0.90238156 0.16428233 -515.48479 0 16400 -515.48479 -515.48479 -0.13398161 -0.16054317 -0.01656055 -0.22484111 -515.48479 0 16500 -515.48479 -515.48479 -0.10968204 -0.15203416 0.067753422 -0.24476538 -515.48479 0 16600 -515.48479 -515.48479 -0.030527134 -0.04006166 -0.065690361 0.014170618 -515.48479 0 16700 -515.48479 -515.48479 0.013096701 0.022747263 0.02071703 -0.004174191 -515.48479 0 16796 -515.48479 -515.48479 2.8582285e-05 3.5685812e-05 4.4381317e-05 5.6797266e-06 -515.48479 0 Loop time of 1.15223 on 1 procs for 828 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 = -515.470848646 -515.484791301 -515.484791301 Force two-norm initial, final = 1.78566 4.59099e-08 Force max component initial, final = 1.68336 3.51303e-08 Final line search alpha, max atom move = 1 3.51303e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91267 | 0.91267 | 0.91267 | 0.0 | 79.21 Neigh | 0.11036 | 0.11036 | 0.11036 | 0.0 | 9.58 Comm | 0.030148 | 0.030148 | 0.030148 | 0.0 | 2.62 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.07 Other | | 0.09803 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16796 -515.34785 -515.34785 613.2588 -124.15821 -40.558818 2004.4934 -515.34785 0 16800 -515.35427 -515.35427 -2186.7095 -2819.6554 -3164.777 -575.6961 -515.35427 0 16900 -515.35983 -515.35983 9.8679731 6.7161028 8.1896734 14.698143 -515.35983 0 17000 -515.35991 -515.35991 4.5578271 6.1489935 1.1767746 6.3477132 -515.35991 0 17100 -515.35992 -515.35992 1.418819 -1.6451847 2.0932436 3.8083982 -515.35992 0 17200 -515.35992 -515.35992 0.67216532 1.5451995 0.43540375 0.035892667 -515.35992 0 17300 -515.35992 -515.35992 0.091927583 0.010583976 0.1229291 0.14226967 -515.35992 0 17400 -515.35992 -515.35992 0.00075410876 0.00020197141 0.00063537886 0.001424976 -515.35992 0 17500 -515.35992 -515.35992 -6.2625262e-06 0.00043504887 0.00038398833 -0.00083782478 -515.35992 0 17600 -515.35992 -515.35992 1.4664423e-08 3.3436152e-08 2.9912282e-08 -1.9355164e-08 -515.35992 0 17638 -515.35992 -515.35992 2.0010032e-08 3.1802672e-08 1.1104091e-09 2.7117013e-08 -515.35992 0 Loop time of 1.19443 on 1 procs for 842 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 = -515.347848409 -515.359916985 -515.359916985 Force two-norm initial, final = 1.68103 4.23466e-11 Force max component initial, final = 1.58672 2.51901e-11 Final line search alpha, max atom move = 1 2.51901e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 84.03 Neigh | 0.044532 | 0.044532 | 0.044532 | 0.0 | 3.73 Comm | 0.029035 | 0.029035 | 0.029035 | 0.0 | 2.43 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.08 Other | | 0.116 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17638 -515.23476 -515.23476 582.38531 -140.37336 2.1051603 1885.4241 -515.23476 0 17700 -515.24507 -515.24507 39.512498 -94.279486 112.66234 100.15464 -515.24507 0 17800 -515.24528 -515.24528 -4.1839905 -4.7465354 -2.0645276 -5.7409086 -515.24528 0 17900 -515.24528 -515.24528 0.47755314 1.3649737 -0.66918402 0.73686977 -515.24528 0 18000 -515.24528 -515.24528 0.29686186 -0.64668655 -0.12399994 1.6612721 -515.24528 0 18100 -515.24528 -515.24528 0.10369947 0.067715322 0.15096496 0.092418132 -515.24528 0 18200 -515.24528 -515.24528 0.2924368 0.46496228 0.051387016 0.36096109 -515.24528 0 18300 -515.24528 -515.24528 0.10803732 0.012747151 0.17037428 0.14099054 -515.24528 0 18400 -515.24528 -515.24528 0.00020817944 -0.00049253937 0.0011748349 -5.7757186e-05 -515.24528 0 18500 -515.24528 -515.24528 1.3461749e-05 8.8409322e-06 1.6947715e-05 1.45966e-05 -515.24528 0 18502 -515.24528 -515.24528 1.0424887e-06 1.5160949e-05 -8.2951102e-06 -3.7383726e-06 -515.24528 0 Loop time of 1.83574 on 1 procs for 864 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 = -515.234762729 -515.245279071 -515.245279071 Force two-norm initial, final = 1.58015 1.53801e-08 Force max component initial, final = 1.49315 1.20137e-08 Final line search alpha, max atom move = 1 1.20137e-08 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5441 | 1.5441 | 1.5441 | 0.0 | 84.11 Neigh | 0.092399 | 0.092399 | 0.092399 | 0.0 | 5.03 Comm | 0.057672 | 0.057672 | 0.057672 | 0.0 | 3.14 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.05 Other | | 0.1404 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 18502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18502 -515.13525 -515.13525 536.23059 -132.8524 34.932309 1706.6118 -515.13525 0 18600 -515.14376 -515.14376 -45.122833 -60.418823 -24.616368 -50.333308 -515.14376 0 18700 -515.14382 -515.14382 -2.2057392 -1.1704392 -5.686903 0.24012464 -515.14382 0 18800 -515.14382 -515.14382 -0.81234173 -2.6279685 1.9877852 -1.7968419 -515.14382 0 18900 -515.14382 -515.14382 -0.16065577 0.012843941 -0.42306186 -0.071749401 -515.14382 0 19000 -515.14382 -515.14382 -0.0079306707 -0.0016891741 -0.0055769366 -0.016525901 -515.14382 0 19100 -515.14382 -515.14382 -0.003407545 0.00034600589 -0.011272691 0.00070405067 -515.14382 0 19199 -515.14382 -515.14382 0.0022006852 0.0047189081 -0.0019419939 0.0038251413 -515.14382 0 Loop time of 1.36991 on 1 procs for 697 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 = -515.135249526 -515.14382084 -515.14382084 Force two-norm initial, final = 1.42959 5.63608e-06 Force max component initial, final = 1.35214 3.74079e-06 Final line search alpha, max atom move = 1 3.74079e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1809 | 1.1809 | 1.1809 | 0.0 | 86.21 Neigh | 0.045452 | 0.045452 | 0.045452 | 0.0 | 3.32 Comm | 0.056989 | 0.056989 | 0.056989 | 0.0 | 4.16 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.05 Other | | 0.08566 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19199 -515.05054 -515.05054 483.69749 -105.08956 61.910628 1494.2714 -515.05054 0 19200 -515.05086 -515.05086 -378.82446 -483.48585 -423.66321 -229.32432 -515.05086 0 19300 -515.05709 -515.05709 -5.6259713 -7.3917925 -5.3943373 -4.0917841 -515.05709 0 19400 -515.05712 -515.05712 -3.7391285 -5.8988259 -0.289447 -5.0291125 -515.05712 0 19500 -515.05712 -515.05712 0.28215023 0.51388718 1.0083865 -0.67582296 -515.05712 0 19600 -515.05712 -515.05712 0.71297541 0.012393203 1.2686659 0.85786716 -515.05712 0 19700 -515.05712 -515.05712 0.044306349 0.097001403 0.036873553 -0.00095591047 -515.05712 0 19800 -515.05712 -515.05712 0.022095285 -0.014215086 0.030888538 0.049612404 -515.05712 0 19900 -515.05712 -515.05712 0.029715106 -0.00023829975 0.087714888 0.0016687296 -515.05712 0 19916 -515.05712 -515.05712 9.5423178e-05 -0.0098829406 0.0088358215 0.0013333886 -515.05712 0 Loop time of 1.39563 on 1 procs for 717 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 = -515.050535252 -515.057124525 -515.057124525 Force two-norm initial, final = 1.25096 1.79364e-05 Force max component initial, final = 1.1844 7.83726e-06 Final line search alpha, max atom move = 1 7.83726e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1241 | 1.1241 | 1.1241 | 0.0 | 80.55 Neigh | 0.088443 | 0.088443 | 0.088443 | 0.0 | 6.34 Comm | 0.02512 | 0.02512 | 0.02512 | 0.0 | 1.80 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.06 Other | | 0.157 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19916 -514.98119 -514.98119 430.40267 -60.666924 85.414503 1266.4604 -514.98119 0 20000 -514.98595 -514.98595 -1.584364 15.556464 -9.8648048 -10.444751 -514.98595 0 20100 -514.98597 -514.98597 -0.88946266 -0.063761461 0.24032937 -2.8449559 -514.98597 0 20200 -514.98597 -514.98597 -1.2964403 -3.9960737 -0.57055217 0.67730509 -514.98597 0 20300 -514.98597 -514.98597 0.0017024882 0.14257235 -0.16357199 0.026107105 -514.98597 0 20400 -514.98597 -514.98597 -0.052970846 -0.23970559 0.16018726 -0.079394206 -514.98597 0 20493 -514.98597 -514.98597 0.0035056637 0.0048475604 0.00082903702 0.0048403935 -514.98597 0 Loop time of 1.29353 on 1 procs for 577 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 = -514.981190889 -514.985970241 -514.985970241 Force two-norm initial, final = 1.05978 5.47757e-06 Force max component initial, final = 1.00423 3.84541e-06 Final line search alpha, max atom move = 1 3.84541e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1049 | 1.1049 | 1.1049 | 0.0 | 85.42 Neigh | 0.054625 | 0.054625 | 0.054625 | 0.0 | 4.22 Comm | 0.032585 | 0.032585 | 0.032585 | 0.0 | 2.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.1007 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 20493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20493 -514.9275 -514.9275 381.0539 -0.84651548 107.98472 1036.0235 -514.9275 0 20500 -514.9297 -514.9297 -30.903878 -164.23918 -140.81386 212.3414 -514.9297 0 20600 -514.93072 -514.93072 -15.253154 17.359675 -52.772732 -10.346405 -514.93072 0 20700 -514.93074 -514.93074 2.0399839 0.15468991 5.4190242 0.54623759 -514.93074 0 20800 -514.93074 -514.93074 -0.17939737 0.061021254 -0.37871476 -0.22049862 -514.93074 0 20900 -514.93074 -514.93074 0.18579779 0.20573729 0.18521156 0.16644453 -514.93074 0 21000 -514.93074 -514.93074 -0.003549722 0.030099554 -0.016732798 -0.024015922 -514.93074 0 21074 -514.93074 -514.93074 0.0013705345 0.00090384672 0.0021273592 0.0010803974 -514.93074 0 Loop time of 1.32819 on 1 procs for 581 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 = -514.927497757 -514.930744249 -514.930744249 Force two-norm initial, final = 0.868131 2.15567e-06 Force max component initial, final = 0.821795 1.68792e-06 Final line search alpha, max atom move = 1 1.68792e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1051 | 1.1051 | 1.1051 | 0.0 | 83.20 Neigh | 0.094435 | 0.094435 | 0.094435 | 0.0 | 7.11 Comm | 0.020168 | 0.020168 | 0.020168 | 0.0 | 1.52 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.1077 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 21074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21074 -514.88933 -514.88933 279.55945 45.850654 24.430379 768.39732 -514.88933 0 21100 -514.89096 -514.89096 -35.048412 -77.408157 -41.356586 13.619508 -514.89096 0 21200 -514.89112 -514.89112 -0.83671154 7.2623245 -19.047309 9.2748501 -514.89112 0 21300 -514.89112 -514.89112 -0.55379905 -1.2152587 0.36777637 -0.81391481 -514.89112 0 21400 -514.89112 -514.89112 -0.37910022 -0.85284143 -0.10861257 -0.17584665 -514.89112 0 21468 -514.89112 -514.89112 -0.13206435 -0.13577327 -0.11423371 -0.14618606 -514.89112 0 Loop time of 0.913286 on 1 procs for 394 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.889326438 -514.891122903 -514.891122903 Force two-norm initial, final = 0.641968 0.000183731 Force max component initial, final = 0.609701 0.000115995 Final line search alpha, max atom move = 1 0.000115995 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72918 | 0.72918 | 0.72918 | 0.0 | 79.84 Neigh | 0.069044 | 0.069044 | 0.069044 | 0.0 | 7.56 Comm | 0.056709 | 0.056709 | 0.056709 | 0.0 | 6.21 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.05 Other | | 0.05782 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 21468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21468 -514.86513 -514.86513 207.88015 106.25938 -12.130905 529.51199 -514.86513 0 21500 -514.86594 -514.86594 0.20753573 -14.093514 20.790516 -6.0743946 -514.86594 0 21600 -514.86599 -514.86599 -3.4567594 -2.6651666 -3.5120245 -4.1930871 -514.86599 0 21700 -514.86599 -514.86599 -1.0238898 -1.7547602 -0.010427197 -1.3064821 -514.86599 0 21800 -514.86599 -514.86599 -1.3142112 -0.3952843 -2.764853 -0.78249634 -514.86599 0 21900 -514.86599 -514.86599 0.038078464 0.28976542 0.071185575 -0.2467156 -514.86599 0 22000 -514.86599 -514.86599 0.0069514529 0.0027275397 0.013278239 0.0048485798 -514.86599 0 22041 -514.86599 -514.86599 -0.0019899296 -0.0017378317 -0.0014844395 -0.0027475176 -514.86599 0 Loop time of 1.29179 on 1 procs for 573 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 = -514.865128709 -514.865990956 -514.865990956 Force two-norm initial, final = 0.449439 4.88039e-06 Force max component initial, final = 0.420249 2.18061e-06 Final line search alpha, max atom move = 1 2.18061e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 81.36 Neigh | 0.054706 | 0.054706 | 0.054706 | 0.0 | 4.23 Comm | 0.0505 | 0.0505 | 0.0505 | 0.0 | 3.91 Output | 0.024063 | 0.024063 | 0.024063 | 0.0 | 1.86 Modify | 0.0095053 | 0.0095053 | 0.0095053 | 0.0 | 0.74 Other | | 0.102 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 22041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22041 -514.85319 -514.85319 69.264815 -29.816657 -10.312914 247.92401 -514.85319 0 22100 -514.85338 -514.85338 -1.3375931 -16.822065 4.7321264 8.0771597 -514.85338 0 22200 -514.85338 -514.85338 0.028650375 0.72786297 -0.15926628 -0.48264557 -514.85338 0 22300 -514.85338 -514.85338 -0.19055385 -0.067404461 -0.32975084 -0.17450624 -514.85338 0 22400 -514.85338 -514.85338 -0.0035557245 -0.088970977 0.066957128 0.011346675 -514.85338 0 22434 -514.85338 -514.85338 0.0040002242 0.042946878 -0.04308845 0.012142246 -514.85338 0 Loop time of 0.888339 on 1 procs for 393 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 = -514.85318758 -514.853381779 -514.853381779 Force two-norm initial, final = 0.208318 4.94697e-05 Force max component initial, final = 0.196799 3.42053e-05 Final line search alpha, max atom move = 1 3.42053e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75128 | 0.75128 | 0.75128 | 0.0 | 84.57 Neigh | 0.04223 | 0.04223 | 0.04223 | 0.0 | 4.75 Comm | 0.02849 | 0.02849 | 0.02849 | 0.0 | 3.21 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.05 Other | | 0.06584 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 22434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22434 -514.85174 -514.85174 8.8921671 4.5471049 -9.7457915 31.875188 -514.85174 0 22500 -514.85174 -514.85174 0.029637797 0.13564964 0.056078796 -0.10281505 -514.85174 0 22600 -514.85174 -514.85174 0.18082809 0.1369881 0.24333096 0.16216521 -514.85174 0 22700 -514.85174 -514.85174 0.0033451859 -0.0076770253 0.0060936205 0.011618963 -514.85174 0 22798 -514.85174 -514.85174 0.00019970057 -0.00020502127 0.0011582564 -0.00035413339 -514.85174 0 Loop time of 0.767095 on 1 procs for 364 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 = -514.851741268 -514.851744549 -514.851744549 Force two-norm initial, final = 0.0279274 1.60068e-06 Force max component initial, final = 0.0253037 9.19479e-07 Final line search alpha, max atom move = 1 9.19479e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67343 | 0.67343 | 0.67343 | 0.0 | 87.79 Neigh | 0.014132 | 0.014132 | 0.014132 | 0.0 | 1.84 Comm | 0.027021 | 0.027021 | 0.027021 | 0.0 | 3.52 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.06 Other | | 0.05201 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 22798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22798 -514.86098 -514.86098 -49.76458 38.453837 -9.1081416 -178.63944 -514.86098 0 22800 -514.86098 -514.86098 -28.403007 -44.573962 -39.803683 -0.83137632 -514.86098 0 22900 -514.86108 -514.86108 -1.4121346 -3.6734875 0.45926499 -1.0221812 -514.86108 0 23000 -514.86108 -514.86108 -0.31267647 0.70708575 -0.42841444 -1.2167007 -514.86108 0 23100 -514.86108 -514.86108 0.53196738 -0.017847683 0.54494417 1.0688056 -514.86108 0 23200 -514.86108 -514.86108 0.0074335154 0.22158039 -0.24016175 0.040881899 -514.86108 0 23259 -514.86108 -514.86108 0.0072816402 0.0083040236 -0.0018046011 0.015345498 -514.86108 0 Loop time of 0.873891 on 1 procs for 461 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 = -514.86097776 -514.861082451 -514.861082451 Force two-norm initial, final = 0.15233 1.39705e-05 Force max component initial, final = 0.141812 1.21821e-05 Final line search alpha, max atom move = 1 1.21821e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77429 | 0.77429 | 0.77429 | 0.0 | 88.60 Neigh | 0.025708 | 0.025708 | 0.025708 | 0.0 | 2.94 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 1.71 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.06 Other | | 0.05835 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 23259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23259 -514.88157 -514.88157 -155.65599 -38.40181 -8.0546055 -420.51156 -514.88157 0 23300 -514.88213 -514.88213 -48.6822 -38.040411 -49.001812 -59.004379 -514.88213 0 23400 -514.88216 -514.88216 -0.4493651 -0.53127238 -0.06751881 -0.74930411 -514.88216 0 23500 -514.88216 -514.88216 0.070141053 -0.2490126 0.40410368 0.055332078 -514.88216 0 23540 -514.88216 -514.88216 0.0067539303 0.0056854388 0.013191632 0.0013847196 -514.88216 0 Loop time of 0.327139 on 1 procs for 281 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.881572835 -514.88215954 -514.88215954 Force two-norm initial, final = 0.352126 3.56841e-05 Force max component initial, final = 0.333805 1.04701e-05 Final line search alpha, max atom move = 1 1.04701e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26916 | 0.26916 | 0.26916 | 0.0 | 82.28 Neigh | 0.017865 | 0.017865 | 0.017865 | 0.0 | 5.46 Comm | 0.0109 | 0.0109 | 0.0109 | 0.0 | 3.33 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.09 Other | | 0.02883 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 23540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23540 -514.91619 -514.91619 -229.22518 -45.159939 -5.2039151 -637.31169 -514.91619 0 23600 -514.91752 -514.91752 8.9769528 17.033085 7.9692333 1.9285398 -514.91752 0 23700 -514.91756 -514.91756 0.50401511 -0.95701164 2.7878064 -0.3187494 -514.91756 0 23800 -514.91756 -514.91756 -0.14129445 -0.16681537 -0.090914791 -0.1661532 -514.91756 0 23900 -514.91756 -514.91756 -0.048081479 -0.064320403 -0.061688445 -0.018235589 -514.91756 0 24000 -514.91756 -514.91756 -0.00034418873 -0.00073193823 -0.00021616409 -8.4463881e-05 -514.91756 0 24100 -514.91756 -514.91756 -9.3288002e-07 -1.2287926e-06 -1.0044581e-06 -5.6538934e-07 -514.91756 0 24190 -514.91756 -514.91756 1.3803004e-08 1.3069949e-08 4.9495894e-09 2.3389473e-08 -514.91756 0 Loop time of 1.38579 on 1 procs for 650 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 = -514.916190142 -514.917561926 -514.917561926 Force two-norm initial, final = 0.533062 3.43936e-11 Force max component initial, final = 0.505834 1.85642e-11 Final line search alpha, max atom move = 1 1.85642e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1089 | 1.1089 | 1.1089 | 0.0 | 80.02 Neigh | 0.079223 | 0.079223 | 0.079223 | 0.0 | 5.72 Comm | 0.056599 | 0.056599 | 0.056599 | 0.0 | 4.08 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.05 Other | | 0.1403 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24190 -514.96555 -514.96555 -336.83076 -9.696382 -125.42228 -875.37361 -514.96555 0 24200 -514.96764 -514.96764 -99.295668 -44.240857 28.129779 -281.77592 -514.96764 0 24300 -514.96819 -514.96819 -4.7292532 -35.282475 45.223852 -24.129136 -514.96819 0 24400 -514.9682 -514.9682 -1.4637298 2.6229143 -4.5531111 -2.4609926 -514.9682 0 24500 -514.9682 -514.9682 -1.6442529 -1.3390122 1.5136795 -5.107426 -514.9682 0 24600 -514.9682 -514.9682 -0.16637615 -0.19498166 -0.18620798 -0.11793881 -514.9682 0 24700 -514.9682 -514.9682 -0.062938272 -0.037412494 -0.089810285 -0.061592037 -514.9682 0 24800 -514.9682 -514.9682 -0.010319568 0.010036901 -0.0068906227 -0.034104982 -514.9682 0 24900 -514.9682 -514.9682 0.0023895615 0.0030386824 0.0034225444 0.00070745764 -514.9682 0 25000 -514.9682 -514.9682 3.0623662e-07 -6.4805986e-06 7.9885841e-06 -5.8927566e-07 -514.9682 0 25100 -514.9682 -514.9682 -3.3210926e-08 -5.4878787e-08 -4.0058476e-08 -4.6955169e-09 -514.9682 0 25110 -514.9682 -514.9682 -3.8805681e-09 1.2304497e-08 -6.7865442e-09 -1.7159657e-08 -514.9682 0 Loop time of 2.09411 on 1 procs for 920 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 = -514.965545364 -514.968204386 -514.968204386 Force two-norm initial, final = 0.737462 2.22735e-11 Force max component initial, final = 0.694643 1.36165e-11 Final line search alpha, max atom move = 1 1.36165e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7573 | 1.7573 | 1.7573 | 0.0 | 83.92 Neigh | 0.052787 | 0.052787 | 0.052787 | 0.0 | 2.52 Comm | 0.076432 | 0.076432 | 0.076432 | 0.0 | 3.65 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.05 Other | | 0.2063 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 25110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25110 -515.03099 -515.03099 -375.90689 49.131046 -114.91656 -1061.9352 -515.03099 0 25200 -515.03489 -515.03489 -4.2381971 10.504032 -3.4815555 -19.737068 -515.03489 0 25300 -515.03496 -515.03496 1.933713 1.0743586 3.559739 1.1670415 -515.03496 0 25400 -515.03496 -515.03496 -0.41417339 -0.90034479 0.0780281 -0.42020348 -515.03496 0 25500 -515.03496 -515.03496 -0.086715512 -0.61534403 0.41269843 -0.057500933 -515.03496 0 25600 -515.03496 -515.03496 -0.0035567585 -0.0034207615 -0.0043910317 -0.0028584822 -515.03496 0 25700 -515.03496 -515.03496 -1.4736705e-05 3.4180376e-05 -4.1447403e-05 -3.6943088e-05 -515.03496 0 25800 -515.03496 -515.03496 -1.404708e-07 2.116863e-07 -8.2545706e-07 1.9235835e-07 -515.03496 0 25824 -515.03496 -515.03496 3.6679876e-08 6.0460667e-08 1.9746821e-08 2.9832139e-08 -515.03496 0 Loop time of 1.66973 on 1 procs for 714 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 = -515.030989624 -515.034961448 -515.034961448 Force two-norm initial, final = 0.892562 6.12854e-11 Force max component initial, final = 0.842435 4.79445e-11 Final line search alpha, max atom move = 1 4.79445e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.332 | 1.332 | 1.332 | 0.0 | 79.77 Neigh | 0.10723 | 0.10723 | 0.10723 | 0.0 | 6.42 Comm | 0.10276 | 0.10276 | 0.10276 | 0.0 | 6.15 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.05 Other | | 0.1267 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 25824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25824 -515.11197 -515.11197 -433.14549 85.085207 -92.905142 -1291.6165 -515.11197 0 25900 -515.11738 -515.11738 -17.249819 -25.030218 -13.159009 -13.560231 -515.11738 0 26000 -515.11751 -515.11751 6.0203887 8.7566417 2.656765 6.6477594 -515.11751 0 26100 -515.11751 -515.11751 -1.1756474 -2.0025753 0.55111855 -2.0754855 -515.11751 0 26200 -515.11751 -515.11751 -0.33025936 -0.10963224 -0.53820625 -0.34293958 -515.11751 0 26300 -515.11751 -515.11751 0.034192252 -0.076886908 0.16634094 0.01312272 -515.11751 0 26326 -515.11751 -515.11751 0.008636582 -0.012491439 0.0054110496 0.032990135 -515.11751 0 Loop time of 1.10191 on 1 procs for 502 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.111973366 -515.117512176 -515.117512176 Force two-norm initial, final = 1.08092 3.74527e-05 Force max component initial, final = 1.02429 2.6163e-05 Final line search alpha, max atom move = 1 2.6163e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87433 | 0.87433 | 0.87433 | 0.0 | 79.35 Neigh | 0.111 | 0.111 | 0.111 | 0.0 | 10.07 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 1.57 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.05 Other | | 0.09869 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 26326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26326 -515.2077 -515.2077 -505.82783 95.684208 -69.226954 -1543.9407 -515.2077 0 26400 -515.21511 -515.21511 -28.38003 11.755519 11.377232 -108.27284 -515.21511 0 26500 -515.21522 -515.21522 1.0063934 1.3155457 -0.56338964 2.2670239 -515.21522 0 26600 -515.21522 -515.21522 -0.33964735 -0.37661566 -0.42703821 -0.21528818 -515.21522 0 26700 -515.21522 -515.21522 -0.53001075 -0.30322418 -0.54439606 -0.74241202 -515.21522 0 26800 -515.21522 -515.21522 -0.0058752209 -0.018295187 0.0024372059 -0.0017676817 -515.21522 0 26900 -515.21522 -515.21522 -0.0054541332 -0.00852969 -0.023222154 0.015389444 -515.21522 0 27000 -515.21522 -515.21522 -0.00039603666 -0.0010534539 -0.00085089656 0.00071624044 -515.21522 0 27100 -515.21522 -515.21522 -1.6729278e-07 5.1088214e-06 -4.4491866e-06 -1.1615132e-06 -515.21522 0 27104 -515.21522 -515.21522 -9.8226202e-08 -1.1509645e-07 -1.1435664e-07 -6.5225516e-08 -515.21522 0 Loop time of 1.81046 on 1 procs for 778 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 = -515.207698079 -515.215220952 -515.215220952 Force two-norm initial, final = 1.28596 1.08149e-09 Force max component initial, final = 1.22393 2.52042e-10 Final line search alpha, max atom move = 1 2.52042e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3672 | 1.3672 | 1.3672 | 0.0 | 75.52 Neigh | 0.081448 | 0.081448 | 0.081448 | 0.0 | 4.50 Comm | 0.072315 | 0.072315 | 0.072315 | 0.0 | 3.99 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.05 Other | | 0.2885 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 27104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27104 -515.31706 -515.31706 -570.05856 89.542037 -41.735616 -1757.9821 -515.31706 0 27200 -515.32664 -515.32664 -0.34573161 -41.232298 -11.192532 51.387635 -515.32664 0 27300 -515.32668 -515.32668 0.45654682 6.9213711 -2.1490319 -3.4026988 -515.32668 0 27400 -515.32669 -515.32669 -0.44636018 -1.5888357 -1.3408546 1.5906097 -515.32669 0 27500 -515.32669 -515.32669 0.083900599 0.43591991 -0.17369301 -0.010525097 -515.32669 0 27600 -515.32669 -515.32669 0.065659765 0.014747076 0.10728208 0.074950137 -515.32669 0 27608 -515.32669 -515.32669 0.037346781 0.011818529 0.059899332 0.040322483 -515.32669 0 Loop time of 1.2069 on 1 procs for 504 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 = -515.317064892 -515.32668763 -515.32668763 Force two-norm initial, final = 1.46015 6.77806e-05 Force max component initial, final = 1.39304 4.74457e-05 Final line search alpha, max atom move = 1 4.74457e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0384 | 1.0384 | 1.0384 | 0.0 | 86.04 Neigh | 0.068636 | 0.068636 | 0.068636 | 0.0 | 5.69 Comm | 0.035082 | 0.035082 | 0.035082 | 0.0 | 2.91 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.05 Other | | 0.06413 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 27608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27608 -515.43918 -515.43918 -681.61044 33.21781 -7.3291993 -2070.7199 -515.43918 0 27700 -515.45202 -515.45202 10.504588 -10.206851 -11.506865 53.22748 -515.45202 0 27800 -515.45212 -515.45212 13.395947 6.9670992 22.097009 11.123733 -515.45212 0 27900 -515.45212 -515.45212 -1.0225558 -3.4980477 0.30007213 0.13030811 -515.45212 0 28000 -515.45212 -515.45212 0.03876609 -0.01493766 0.11699396 0.014241973 -515.45212 0 28075 -515.45212 -515.45212 -0.031168371 0.024928056 -0.11484178 -0.0035913857 -515.45212 0 Loop time of 1.10804 on 1 procs for 467 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 = -515.439181292 -515.452123046 -515.452123046 Force two-norm initial, final = 1.70895 9.48365e-05 Force max component initial, final = 1.64011 9.09124e-05 Final line search alpha, max atom move = 1 9.09124e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86331 | 0.86331 | 0.86331 | 0.0 | 77.91 Neigh | 0.097835 | 0.097835 | 0.097835 | 0.0 | 8.83 Comm | 0.061714 | 0.061714 | 0.061714 | 0.0 | 5.57 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.05 Other | | 0.08456 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 28075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28075 -515.57587 -515.57587 -755.39457 -89.959448 -19.220859 -2157.0034 -515.57587 0 28100 -515.58853 -515.58853 9.8616212 139.85732 33.034025 -143.30649 -515.58853 0 28200 -515.59035 -515.59035 -1.9608071 -5.915782 -16.657641 16.691002 -515.59035 0 28300 -515.59038 -515.59038 4.0737297 9.5238093 -2.0454756 4.7428555 -515.59038 0 28400 -515.59038 -515.59038 -1.7413584 -1.4213889 2.5250646 -6.327751 -515.59038 0 28500 -515.59038 -515.59038 0.064860084 0.23203722 0.0061350991 -0.043592068 -515.59038 0 28600 -515.59038 -515.59038 0.071600701 0.13913035 0.10358463 -0.027912882 -515.59038 0 28700 -515.59038 -515.59038 0.0081083686 0.018817873 -0.0055872821 0.011094515 -515.59038 0 28711 -515.59038 -515.59038 -0.01579255 -0.01371983 -0.007076958 -0.026580862 -515.59038 0 Loop time of 1.50149 on 1 procs for 636 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 = -515.575867408 -515.590380343 -515.590380343 Force two-norm initial, final = 1.78563 2.48111e-05 Force max component initial, final = 1.70751 2.10441e-05 Final line search alpha, max atom move = 1 2.10441e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2421 | 1.2421 | 1.2421 | 0.0 | 82.72 Neigh | 0.10587 | 0.10587 | 0.10587 | 0.0 | 7.05 Comm | 0.046614 | 0.046614 | 0.046614 | 0.0 | 3.10 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.05 Other | | 0.1061 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28711 -515.72346 -515.72346 -776.07497 -186.584 7.1047404 -2148.7457 -515.72346 0 28800 -515.73796 -515.73796 5.9156461 -24.879105 32.224395 10.401649 -515.73796 0 28900 -515.73806 -515.73806 -21.866484 -10.407626 5.4473581 -60.639185 -515.73806 0 29000 -515.73807 -515.73807 -2.1584769 -3.6033899 -1.7864692 -1.0855717 -515.73807 0 29100 -515.73807 -515.73807 -0.037475665 0.28293531 -0.21495835 -0.18040395 -515.73807 0 29200 -515.73807 -515.73807 0.09265211 0.05524443 0.062301228 0.16041067 -515.73807 0 29241 -515.73807 -515.73807 -0.10300223 -0.15772722 -0.11639303 -0.034886452 -515.73807 0 Loop time of 1.24729 on 1 procs for 530 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 = -515.723458301 -515.738070611 -515.738070611 Force two-norm initial, final = 1.7871 0.000159871 Force max component initial, final = 1.69997 0.000124698 Final line search alpha, max atom move = 1 0.000124698 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96985 | 0.96985 | 0.96985 | 0.0 | 77.76 Neigh | 0.090259 | 0.090259 | 0.090259 | 0.0 | 7.24 Comm | 0.036331 | 0.036331 | 0.036331 | 0.0 | 2.91 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.05 Other | | 0.1501 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 127 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29241 -515.8709 -515.8709 -702.16597 -219.57737 102.94247 -1989.863 -515.8709 0 29300 -515.88328 -515.88328 37.656352 -27.080797 49.274735 90.775117 -515.88328 0 29400 -515.88357 -515.88357 -4.4496013 -18.28538 -18.941465 23.878041 -515.88357 0 29500 -515.88358 -515.88358 0.38853358 2.7301408 -0.20696535 -1.3575747 -515.88358 0 29600 -515.88358 -515.88358 0.47026056 0.81732855 -0.18984857 0.78330169 -515.88358 0 29700 -515.88358 -515.88358 -0.57552676 0.51332612 0.77509738 -3.0150038 -515.88358 0 29800 -515.88358 -515.88358 -0.39440472 -0.44226668 -0.88449652 0.14354904 -515.88358 0 29900 -515.88358 -515.88358 -0.25754282 -0.20973363 0.036215552 -0.59911038 -515.88358 0 30000 -515.88358 -515.88358 -0.054571884 -0.11461568 -0.025414297 -0.023685674 -515.88358 0 30100 -515.88358 -515.88358 5.1941102e-05 -0.0013186219 0.0040056536 -0.0025312084 -515.88358 0 30200 -515.88358 -515.88358 3.726748e-06 -1.2719787e-05 3.0513949e-06 2.0848636e-05 -515.88358 0 30300 -515.88358 -515.88358 -8.2039826e-09 -2.4718532e-07 -5.8893235e-08 2.814666e-07 -515.88358 0 30387 -515.88358 -515.88358 -6.4509983e-09 2.4758238e-08 -1.6670844e-08 -2.7440389e-08 -515.88358 0 Loop time of 1.99788 on 1 procs for 1146 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 = -515.870902784 -515.88357583 -515.88357583 Force two-norm initial, final = 1.6633 3.42369e-11 Force max component initial, final = 1.57338 2.17007e-11 Final line search alpha, max atom move = 1 2.17007e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7645 | 1.7645 | 1.7645 | 0.0 | 88.32 Neigh | 0.062377 | 0.062377 | 0.062377 | 0.0 | 3.12 Comm | 0.038759 | 0.038759 | 0.038759 | 0.0 | 1.94 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.06 Other | | 0.1308 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 30387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30387 -516.00349 -516.00349 -592.42742 -291.1426 211.7783 -1697.918 -516.00349 0 30400 -516.01109 -516.01109 -94.105224 -188.12398 -195.42797 101.23628 -516.01109 0 30500 -516.01275 -516.01275 -4.4515908 -6.2948595 2.0635456 -9.1234585 -516.01275 0 30600 -516.01279 -516.01279 1.3319186 -0.49847261 0.4215001 4.0727282 -516.01279 0 30700 -516.01279 -516.01279 0.23386944 0.021394673 0.55916962 0.12104403 -516.01279 0 30800 -516.01279 -516.01279 -0.25822273 -0.36943603 0.12357811 -0.52881027 -516.01279 0 30900 -516.01279 -516.01279 -0.0001958111 0.0031515789 0.0014758922 -0.0052149044 -516.01279 0 31000 -516.01279 -516.01279 0.001514176 0.0027097453 0.00080592662 0.0010268561 -516.01279 0 31100 -516.01279 -516.01279 -4.5315785e-07 6.9807899e-06 8.7045343e-06 -1.7044798e-05 -516.01279 0 31164 -516.01279 -516.01279 -1.9732083e-07 -2.3093558e-06 1.5866354e-06 1.307579e-07 -516.01279 0 Loop time of 1.74981 on 1 procs for 777 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 = -516.003489857 -516.012789933 -516.012789933 Force two-norm initial, final = 1.4404 2.23607e-09 Force max component initial, final = 1.3419 1.82433e-09 Final line search alpha, max atom move = 1 1.82433e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4858 | 1.4858 | 1.4858 | 0.0 | 84.91 Neigh | 0.077088 | 0.077088 | 0.077088 | 0.0 | 4.41 Comm | 0.046796 | 0.046796 | 0.046796 | 0.0 | 2.67 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.05 Other | | 0.1391 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 101 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 : 31164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31164 -516.10679 -516.10679 -444.4287 -383.95312 327.02395 -1276.3569 -516.10679 0 31200 -516.11175 -516.11175 22.047686 27.224728 53.652386 -14.734057 -516.11175 0 31300 -516.11207 -516.11207 -2.6145018 -4.236636 -0.33015332 -3.276716 -516.11207 0 31400 -516.11208 -516.11208 -0.18966347 -0.14296279 0.30762024 -0.73364785 -516.11208 0 31500 -516.11208 -516.11208 0.4442281 0.88408237 0.68455341 -0.23595149 -516.11208 0 31600 -516.11208 -516.11208 -0.05922386 -0.0074020803 -0.081217399 -0.0890521 -516.11208 0 Loop time of 1.03816 on 1 procs for 436 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 = -516.106792477 -516.112075531 -516.112075531 Force two-norm initial, final = 1.13505 9.62252e-05 Force max component initial, final = 1.00834 7.03631e-05 Final line search alpha, max atom move = 1 7.03631e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77906 | 0.77906 | 0.77906 | 0.0 | 75.04 Neigh | 0.10284 | 0.10284 | 0.10284 | 0.0 | 9.91 Comm | 0.082362 | 0.082362 | 0.082362 | 0.0 | 7.93 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.05 Other | | 0.07331 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 31600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31600 -516.17009 -516.17009 -267.82653 -472.7824 434.68599 -765.38317 -516.17009 0 31700 -516.172 -516.172 -17.723916 -17.113065 4.2078526 -40.266535 -516.172 0 31800 -516.17203 -516.17203 4.3007406 4.7155384 5.4799788 2.7067047 -516.17203 0 31900 -516.17203 -516.17203 0.5549661 0.88601011 0.50385261 0.27503558 -516.17203 0 32000 -516.17203 -516.17203 -0.060041231 -0.84467092 -0.47344561 1.1379928 -516.17203 0 32060 -516.17203 -516.17203 0.0026832375 -0.033344655 -0.042144672 0.08353904 -516.17203 0 Loop time of 1.1185 on 1 procs for 460 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 = -516.170088917 -516.172033553 -516.172033553 Force two-norm initial, final = 0.814997 8.02595e-05 Force max component initial, final = 0.604501 6.59856e-05 Final line search alpha, max atom move = 1 6.59856e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88668 | 0.88668 | 0.88668 | 0.0 | 79.27 Neigh | 0.092489 | 0.092489 | 0.092489 | 0.0 | 8.27 Comm | 0.045611 | 0.045611 | 0.045611 | 0.0 | 4.08 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.05 Other | | 0.09313 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 32060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32060 -516.19035 -516.19035 -83.843208 -531.02002 517.03372 -237.54332 -516.19035 0 32100 -516.19062 -516.19062 3.6834928 34.500495 -1.0108942 -22.439122 -516.19062 0 32200 -516.19063 -516.19063 -0.020562977 0.102221 1.199797 -1.3637069 -516.19063 0 32300 -516.19063 -516.19063 -0.8736027 -0.37858676 -0.48302245 -1.7591989 -516.19063 0 32400 -516.19063 -516.19063 0.0062771254 -0.28532783 0.28044369 0.023715525 -516.19063 0 32500 -516.19063 -516.19063 0.0057807846 0.010992168 -0.07525217 0.081602355 -516.19063 0 32600 -516.19063 -516.19063 7.4466721e-05 -0.00030513132 0.00028549749 0.00024303399 -516.19063 0 32700 -516.19063 -516.19063 3.7260524e-07 5.0838196e-07 2.0643623e-07 4.0299752e-07 -516.19063 0 32791 -516.19063 -516.19063 7.9100523e-09 6.8889224e-08 2.8639874e-08 -7.379894e-08 -516.19063 0 Loop time of 1.56447 on 1 procs for 731 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 = -516.190347766 -516.190634614 -516.190634614 Force two-norm initial, final = 0.617883 8.35292e-11 Force max component initial, final = 0.419336 5.82792e-11 Final line search alpha, max atom move = 1 5.82792e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2937 | 1.2937 | 1.2937 | 0.0 | 82.69 Neigh | 0.0298 | 0.0298 | 0.0298 | 0.0 | 1.90 Comm | 0.088233 | 0.088233 | 0.088233 | 0.0 | 5.64 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.05 Other | | 0.1518 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 31 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 : 32791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32791 -516.18451 -516.18451 28.229742 5.3490913 0.17872456 79.161411 -516.18451 0 32800 -516.18453 -516.18453 -10.992235 -8.0625877 -10.80622 -14.107896 -516.18453 0 32900 -516.18453 -516.18453 0.078179084 0.063157019 0.17180221 -0.00042197573 -516.18453 0 33000 -516.18453 -516.18453 0.039679091 0.091247314 0.027124913 0.00066504477 -516.18453 0 33085 -516.18453 -516.18453 -0.0046740458 -0.00034907942 -0.0061681702 -0.0075048877 -516.18453 0 Loop time of 0.59849 on 1 procs for 294 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 = -516.184514105 -516.184533595 -516.184533595 Force two-norm initial, final = 0.0661483 7.93938e-06 Force max component initial, final = 0.0625092 5.92612e-06 Final line search alpha, max atom move = 1 5.92612e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50125 | 0.50125 | 0.50125 | 0.0 | 83.75 Neigh | 0.005362 | 0.005362 | 0.005362 | 0.0 | 0.90 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 3.51 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.05 Other | | 0.07053 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 33085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33085 -516.16581 -516.16581 86.688357 -536.10172 553.42752 242.73927 -516.16581 0 33100 -516.16608 -516.16608 -20.829097 -2.6472112 -36.99598 -22.844101 -516.16608 0 33200 -516.1661 -516.1661 0.57251261 0.67924268 0.25997373 0.7783214 -516.1661 0 33300 -516.1661 -516.1661 -0.56788714 -0.70384762 -0.91004439 -0.089769421 -516.1661 0 33400 -516.1661 -516.1661 0.078422199 0.11576033 0.13510602 -0.015599761 -516.1661 0 33500 -516.1661 -516.1661 -0.00010167667 0.00084323405 -0.0018483284 0.00070006429 -516.1661 0 33501 -516.1661 -516.1661 0.00057755854 -0.0017060248 0.0038875004 -0.00044879992 -516.1661 0 Loop time of 0.906907 on 1 procs for 416 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 = -516.165808565 -516.166103155 -516.166103155 Force two-norm initial, final = 0.64122 4.10684e-06 Force max component initial, final = 0.437016 3.06915e-06 Final line search alpha, max atom move = 1 3.06915e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78032 | 0.78032 | 0.78032 | 0.0 | 86.04 Neigh | 0.012277 | 0.012277 | 0.012277 | 0.0 | 1.35 Comm | 0.028965 | 0.028965 | 0.028965 | 0.0 | 3.19 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.05 Other | | 0.08477 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 33501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33501 -516.12188 -516.12188 212.86294 -491.42375 551.32822 578.68434 -516.12188 0 33600 -516.12297 -516.12297 1.7017574 2.1438882 1.75552 1.2058641 -516.12297 0 33700 -516.12297 -516.12297 -0.46781423 -0.66912451 -0.61304416 -0.12127401 -516.12297 0 33800 -516.12297 -516.12297 -0.41086657 0.40390229 -0.43402605 -1.2024759 -516.12297 0 33900 -516.12297 -516.12297 -0.099705522 -0.13638123 0.00041388321 -0.16314922 -516.12297 0 34000 -516.12297 -516.12297 -0.0010643403 -0.0032243304 0.027775282 -0.027743973 -516.12297 0 34100 -516.12297 -516.12297 -0.0033887344 0.012231599 -0.0099486483 -0.012449154 -516.12297 0 34200 -516.12297 -516.12297 -0.0024788655 -0.0038876297 0.001749457 -0.0052984238 -516.12297 0 34216 -516.12297 -516.12297 0.0010141334 0.0012189877 0.00079132108 0.0010320914 -516.12297 0 Loop time of 1.54618 on 1 procs for 715 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.121879376 -516.122973818 -516.122973818 Force two-norm initial, final = 0.756745 1.42528e-06 Force max component initial, final = 0.456982 9.62994e-07 Final line search alpha, max atom move = 1 9.62994e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3438 | 1.3438 | 1.3438 | 0.0 | 86.91 Neigh | 0.021017 | 0.021017 | 0.021017 | 0.0 | 1.36 Comm | 0.021975 | 0.021975 | 0.021975 | 0.0 | 1.42 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.05 Other | | 0.1585 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 34216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34216 -516.06538 -516.06538 294.28406 -400.09992 511.83218 771.11991 -516.06538 0 34300 -516.06717 -516.06717 -1.2440763 -9.2393794 6.9511999 -1.4440496 -516.06717 0 34400 -516.06718 -516.06718 -0.18514625 -0.30216674 -0.91768614 0.66441413 -516.06718 0 34500 -516.06718 -516.06718 -0.023730287 -0.029489585 0.038240497 -0.079941771 -516.06718 0 34600 -516.06718 -516.06718 0.0011959298 -0.072366869 0.086850871 -0.010896213 -516.06718 0 34700 -516.06718 -516.06718 -1.3000476e-05 -3.8468146e-06 -2.156739e-05 -1.3587224e-05 -516.06718 0 34720 -516.06718 -516.06718 7.8029288e-08 -1.6760756e-05 9.3297383e-06 7.6651058e-06 -516.06718 0 Loop time of 1.07428 on 1 procs for 504 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065383628 -516.067183023 -516.067183023 Force two-norm initial, final = 0.82172 1.63718e-08 Force max component initial, final = 0.609019 1.32424e-08 Final line search alpha, max atom move = 1 1.32424e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87301 | 0.87301 | 0.87301 | 0.0 | 81.27 Neigh | 0.028911 | 0.028911 | 0.028911 | 0.0 | 2.69 Comm | 0.047777 | 0.047777 | 0.047777 | 0.0 | 4.45 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.05 Other | | 0.1239 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 34720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34720 -516.00747 -516.00747 335.938 -272.14588 446.59765 833.36223 -516.00747 0 34800 -516.00946 -516.00946 1.6605285 7.9676774 -16.492124 13.506032 -516.00946 0 34900 -516.00949 -516.00949 -0.14801809 -0.09942654 0.22960905 -0.57423678 -516.00949 0 35000 -516.00949 -516.00949 -0.54372706 -0.15572768 -0.94890575 -0.52654775 -516.00949 0 35089 -516.00949 -516.00949 -0.011034627 0.019392409 -0.016148101 -0.036348188 -516.00949 0 Loop time of 0.884728 on 1 procs for 369 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 = -516.007472791 -516.009490738 -516.009490738 Force two-norm initial, final = 0.806418 4.289e-05 Force max component initial, final = 0.658287 2.87105e-05 Final line search alpha, max atom move = 1 2.87105e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65921 | 0.65921 | 0.65921 | 0.0 | 74.51 Neigh | 0.079445 | 0.079445 | 0.079445 | 0.0 | 8.98 Comm | 0.058301 | 0.058301 | 0.058301 | 0.0 | 6.59 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.016553 | 0.016553 | 0.016553 | 0.0 | 1.87 Other | | 0.07115 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 35089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35089 -515.95656 -515.95656 348.86162 -115.67391 367.08489 795.17388 -515.95656 0 35100 -515.95796 -515.95796 13.71893 46.278348 0.16183677 -5.2833944 -515.95796 0 35200 -515.95833 -515.95833 -0.65079092 -7.6196605 -15.398476 21.065764 -515.95833 0 35300 -515.95834 -515.95834 4.6626566 1.7286831 3.6040627 8.6552241 -515.95834 0 35400 -515.95834 -515.95834 -0.43252744 -0.21533839 -1.2149256 0.13268166 -515.95834 0 35500 -515.95834 -515.95834 -0.19587135 -0.1227004 -0.22967213 -0.23524151 -515.95834 0 35600 -515.95834 -515.95834 0.023716865 -0.0086865549 0.040382715 0.039454434 -515.95834 0 35700 -515.95834 -515.95834 -0.00036646396 -0.00026388899 -0.00039344608 -0.0004420568 -515.95834 0 35800 -515.95834 -515.95834 5.7408763e-05 5.8104831e-05 5.8169827e-05 5.5951632e-05 -515.95834 0 35900 -515.95834 -515.95834 7.5452414e-08 4.7133716e-08 1.2162527e-07 5.7598254e-08 -515.95834 0 35918 -515.95834 -515.95834 9.1342998e-09 2.0784214e-08 4.0094462e-09 2.6092388e-09 -515.95834 0 Loop time of 1.8762 on 1 procs for 829 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 = -515.956558514 -515.95833841 -515.95833841 Force two-norm initial, final = 0.726123 3.27128e-11 Force max component initial, final = 0.628243 1.64254e-11 Final line search alpha, max atom move = 1 1.64254e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5451 | 1.5451 | 1.5451 | 0.0 | 82.35 Neigh | 0.088532 | 0.088532 | 0.088532 | 0.0 | 4.72 Comm | 0.070432 | 0.070432 | 0.070432 | 0.0 | 3.75 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.05 Other | | 0.171 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 35918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35918 -515.91859 -515.91859 340.89474 54.082206 281.48009 687.12193 -515.91859 0 36000 -515.91986 -515.91986 -24.464115 -23.564296 -44.497492 -5.3305557 -515.91986 0 36100 -515.91987 -515.91987 -0.29134591 -0.27751121 -0.34098199 -0.25554454 -515.91987 0 36200 -515.91987 -515.91987 -0.17703469 -0.26303224 0.099888812 -0.36796065 -515.91987 0 36300 -515.91987 -515.91987 -0.25072945 -0.24303041 -0.34462711 -0.16453084 -515.91987 0 36400 -515.91987 -515.91987 -0.0086506285 -0.0074551212 -0.012184059 -0.0063127053 -515.91987 0 36500 -515.91987 -515.91987 -3.4851371e-05 0.00019688014 -1.9954479e-06 -0.00029943881 -515.91987 0 36600 -515.91987 -515.91987 1.7325542e-06 7.4615029e-06 2.8016607e-05 -3.0280447e-05 -515.91987 0 36700 -515.91987 -515.91987 3.045204e-07 4.5967451e-07 2.6213735e-07 1.9174933e-07 -515.91987 0 36704 -515.91987 -515.91987 -1.1958826e-08 3.2565927e-08 3.1487217e-08 -9.9929621e-08 -515.91987 0 Loop time of 1.74481 on 1 procs for 786 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 = -515.918589138 -515.919867871 -515.919867871 Force two-norm initial, final = 0.611452 9.32248e-11 Force max component initial, final = 0.542986 7.89684e-11 Final line search alpha, max atom move = 1 7.89684e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 81.60 Neigh | 0.078235 | 0.078235 | 0.078235 | 0.0 | 4.48 Comm | 0.079822 | 0.079822 | 0.079822 | 0.0 | 4.57 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.05 Other | | 0.162 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 36704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36704 -515.89452 -515.89452 166.62286 -115.15449 163.96251 451.06057 -515.89452 0 36800 -515.89501 -515.89501 1.7503755 4.7347622 -4.5816395 5.0980039 -515.89501 0 36900 -515.89502 -515.89502 -0.54462363 -0.33703305 -2.266347 0.96950913 -515.89502 0 37000 -515.89502 -515.89502 -0.64374467 -0.56461184 -1.4519743 0.085352127 -515.89502 0 37100 -515.89502 -515.89502 0.00056792304 0.00066364542 3.9309888e-05 0.0010008138 -515.89502 0 37200 -515.89502 -515.89502 -0.00035617836 -0.00038458971 -0.00041441814 -0.00026952724 -515.89502 0 37300 -515.89502 -515.89502 4.3837427e-07 2.8111338e-06 7.3311224e-08 -1.5693222e-06 -515.89502 0 37375 -515.89502 -515.89502 -1.0843787e-08 3.160068e-09 -1.756444e-08 -1.8126988e-08 -515.89502 0 Loop time of 1.40826 on 1 procs for 671 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 = -515.894516046 -515.895015265 -515.895015265 Force two-norm initial, final = 0.40251 2.0853e-11 Force max component initial, final = 0.356515 1.43269e-11 Final line search alpha, max atom move = 1 1.43269e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 84.79 Neigh | 0.029809 | 0.029809 | 0.029809 | 0.0 | 2.12 Comm | 0.046751 | 0.046751 | 0.046751 | 0.0 | 3.32 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.05 Other | | 0.1368 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37375 -515.88188 -515.88188 91.511471 -56.102084 71.721919 258.91458 -515.88188 0 37400 -515.88199 -515.88199 -36.851304 7.2587253 -54.960544 -62.852094 -515.88199 0 37500 -515.88201 -515.88201 -0.22586218 0.092311406 0.038150546 -0.8080485 -515.88201 0 37600 -515.88201 -515.88201 -0.048823598 -0.29760463 -0.10107326 0.25220709 -515.88201 0 37700 -515.88201 -515.88201 0.03166 0.2020619 -0.49390557 0.38682367 -515.88201 0 37800 -515.88201 -515.88201 0.010704721 0.0088085266 0.012996393 0.010309245 -515.88201 0 37900 -515.88201 -515.88201 0.00011217747 -2.3854671e-05 -4.4021175e-05 0.00040440824 -515.88201 0 38000 -515.88201 -515.88201 6.6064115e-07 1.1559143e-06 1.0714182e-06 -2.4540901e-07 -515.88201 0 38100 -515.88201 -515.88201 -1.3122404e-07 -7.9874473e-08 -1.708423e-07 -1.4295535e-07 -515.88201 0 38103 -515.88201 -515.88201 2.7859321e-09 7.8817164e-08 2.6231316e-07 -3.3277253e-07 -515.88201 0 Loop time of 1.54914 on 1 procs for 728 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 = -515.881879292 -515.882008574 -515.882008574 Force two-norm initial, final = 0.221478 3.41847e-10 Force max component initial, final = 0.204665 2.63041e-10 Final line search alpha, max atom move = 1 2.63041e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3537 | 1.3537 | 1.3537 | 0.0 | 87.39 Neigh | 0.027327 | 0.027327 | 0.027327 | 0.0 | 1.76 Comm | 0.061666 | 0.061666 | 0.061666 | 0.0 | 3.98 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.05 Other | | 0.1055 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 38103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38103 -515.88132 -515.88132 34.225801 42.773359 -14.408524 74.312567 -515.88132 0 38200 -515.88133 -515.88133 -1.7309969 -3.2404959 -0.8751685 -1.0773264 -515.88133 0 38300 -515.88133 -515.88133 -0.52494246 -0.084751145 -0.99167606 -0.49840019 -515.88133 0 38400 -515.88133 -515.88133 -0.053694381 -0.1278986 -0.040879381 0.0076948387 -515.88133 0 38500 -515.88133 -515.88133 0.0020094246 -0.057884066 0.1069879 -0.043075565 -515.88133 0 38514 -515.88133 -515.88133 0.00073354991 -0.0015821787 0.001400378 0.0023824505 -515.88133 0 Loop time of 0.896015 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 = -515.881323835 -515.881332809 -515.881332809 Force two-norm initial, final = 0.0700954 1.0188e-05 Force max component initial, final = 0.0587454 2.35598e-06 Final line search alpha, max atom move = 1 2.35598e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80214 | 0.80214 | 0.80214 | 0.0 | 89.52 Neigh | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.17 Comm | 0.024562 | 0.024562 | 0.024562 | 0.0 | 2.74 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.05 Other | | 0.06726 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38514 -515.89244 -515.89244 -18.648088 140.07596 -97.4083 -98.611923 -515.89244 0 38600 -515.89256 -515.89256 -4.505152 -5.9200635 -2.9091328 -4.6862598 -515.89256 0 38700 -515.89256 -515.89256 -1.5112385 -1.4993583 -0.94511533 -2.089242 -515.89256 0 38800 -515.89256 -515.89256 -1.1501431 -1.1690966 -0.79293637 -1.4883965 -515.89256 0 38900 -515.89256 -515.89256 -0.071423782 -0.071084887 -0.12121432 -0.02197214 -515.89256 0 38934 -515.89256 -515.89256 0.0012329922 0.016982249 -0.0029199817 -0.01036329 -515.89256 0 Loop time of 0.913102 on 1 procs for 420 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 = -515.892439402 -515.892559347 -515.892559347 Force two-norm initial, final = 0.167234 2.01713e-05 Force max component initial, final = 0.110735 1.34241e-05 Final line search alpha, max atom move = 1 1.34241e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79437 | 0.79437 | 0.79437 | 0.0 | 87.00 Neigh | 0.0092883 | 0.0092883 | 0.0092883 | 0.0 | 1.02 Comm | 0.027056 | 0.027056 | 0.027056 | 0.0 | 2.96 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.05 Other | | 0.08184 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 38934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38934 -515.91554 -515.91554 -175.86367 -16.095808 -199.36864 -312.12658 -515.91554 0 39000 -515.9161 -515.9161 -4.2352643 7.036813 -11.909925 -7.8326808 -515.9161 0 39100 -515.91611 -515.91611 -0.99323702 -2.0729295 -0.51166394 -0.39511764 -515.91611 0 39200 -515.91611 -515.91611 -0.24223649 -0.64809486 -0.41259115 0.33397653 -515.91611 0 39300 -515.91611 -515.91611 -0.096372234 0.079553209 -0.43624462 0.067574709 -515.91611 0 39400 -515.91611 -515.91611 0.0058361224 -0.013108135 0.0053486188 0.025267884 -515.91611 0 39500 -515.91611 -515.91611 3.6538425e-05 0.00022438765 -3.0380124e-05 -8.4392248e-05 -515.91611 0 39600 -515.91611 -515.91611 -1.4396111e-07 8.9376746e-08 -2.7521751e-07 -2.4604255e-07 -515.91611 0 39700 -515.91611 -515.91611 1.0571784e-08 1.7038585e-07 1.0463366e-08 -1.4913386e-07 -515.91611 0 39716 -515.91611 -515.91611 1.1795957e-08 1.3874402e-08 9.1262361e-09 1.2387234e-08 -515.91611 0 Loop time of 1.70758 on 1 procs for 782 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915543751 -515.916107972 -515.916107972 Force two-norm initial, final = 0.317472 3.5019e-11 Force max component initial, final = 0.246742 1.09668e-11 Final line search alpha, max atom move = 1 1.09668e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4428 | 1.4428 | 1.4428 | 0.0 | 84.50 Neigh | 0.03543 | 0.03543 | 0.03543 | 0.0 | 2.07 Comm | 0.024418 | 0.024418 | 0.024418 | 0.0 | 1.43 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.05 Other | | 0.2039 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 39716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39716 -515.95211 -515.95211 -217.09122 57.1678 -278.90436 -429.5371 -515.95211 0 39800 -515.95309 -515.95309 14.112666 5.5691028 23.715261 13.053634 -515.95309 0 39900 -515.9531 -515.9531 -0.19116127 -0.61265682 0.034294706 0.0048783094 -515.9531 0 40000 -515.9531 -515.9531 0.22068585 0.20675148 0.35612628 0.099179788 -515.9531 0 40075 -515.9531 -515.9531 -0.012469827 -0.060296087 -0.038035319 0.060921926 -515.9531 0 Loop time of 0.844743 on 1 procs for 359 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.952108169 -515.953103631 -515.953103631 Force two-norm initial, final = 0.437293 7.47291e-05 Force max component initial, final = 0.339518 4.81539e-05 Final line search alpha, max atom move = 1 4.81539e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66867 | 0.66867 | 0.66867 | 0.0 | 79.16 Neigh | 0.086659 | 0.086659 | 0.086659 | 0.0 | 10.26 Comm | 0.04121 | 0.04121 | 0.04121 | 0.0 | 4.88 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.04 Other | | 0.04779 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40075 -515.99738 -515.99738 -196.92201 214.91189 -343.82298 -461.85494 -515.99738 0 40100 -515.9985 -515.9985 16.155569 38.616322 -19.871203 29.721588 -515.9985 0 40200 -515.99859 -515.99859 -0.15798764 1.6725748 -0.65179893 -1.4947387 -515.99859 0 40300 -515.99859 -515.99859 0.0015018575 -0.025144084 0.074401765 -0.044752109 -515.99859 0 40400 -515.99859 -515.99859 0.0069963765 0.021570041 -0.0068356991 0.0062547872 -515.99859 0 40500 -515.99859 -515.99859 -1.1579449e-06 -1.9458078e-05 -3.6097372e-06 1.9593981e-05 -515.99859 0 40512 -515.99859 -515.99859 -4.3078858e-07 1.9787186e-05 -2.2039608e-05 9.6005549e-07 -515.99859 0 Loop time of 1.00453 on 1 procs for 437 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 = -515.997377608 -515.998586413 -515.998586413 Force two-norm initial, final = 0.516024 3.15988e-08 Force max component initial, final = 0.36501 1.74174e-08 Final line search alpha, max atom move = 1 1.74174e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81066 | 0.81066 | 0.81066 | 0.0 | 80.70 Neigh | 0.055681 | 0.055681 | 0.055681 | 0.0 | 5.54 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 1.50 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.05 Other | | 0.1226 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 40512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40512 -516.04435 -516.04435 -158.91106 350.63638 -403.60325 -423.7663 -516.04435 0 40600 -516.04552 -516.04552 8.3464921 14.448357 7.6411384 2.9499807 -516.04552 0 40700 -516.04553 -516.04553 -0.36068369 0.087860203 -4.0162941 2.8463828 -516.04553 0 40800 -516.04553 -516.04553 0.86292772 1.2590869 -0.30027638 1.6299726 -516.04553 0 40900 -516.04553 -516.04553 0.26264001 0.41199988 0.20000824 0.1759119 -516.04553 0 40976 -516.04553 -516.04553 0.0015488272 0.0025842306 0.0016566264 0.00040562461 -516.04553 0 Loop time of 1.04772 on 1 procs for 464 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 = -516.044351119 -516.045528589 -516.045528589 Force two-norm initial, final = 0.564808 1.16231e-05 Force max component initial, final = 0.334863 3.12277e-06 Final line search alpha, max atom move = 1 3.12277e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8161 | 0.8161 | 0.8161 | 0.0 | 77.89 Neigh | 0.084234 | 0.084234 | 0.084234 | 0.0 | 8.04 Comm | 0.027592 | 0.027592 | 0.027592 | 0.0 | 2.63 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.05 Other | | 0.1192 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 40976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40976 -516.08429 -516.08429 -80.886819 463.40566 -443.32005 -262.74606 -516.08429 0 41000 -516.08496 -516.08496 -5.3802622 -14.976122 -79.078914 77.91425 -516.08496 0 41100 -516.08501 -516.08501 -3.3464967 -1.9718937 -4.8337002 -3.2338963 -516.08501 0 41200 -516.08501 -516.08501 1.479205 1.827879 1.7663876 0.84334843 -516.08501 0 41300 -516.08501 -516.08501 -0.0066756645 0.201236 -0.37658026 0.15531726 -516.08501 0 41359 -516.08501 -516.08501 -0.00066736408 0.0074063272 0.0050189602 -0.01442738 -516.08501 0 Loop time of 0.840872 on 1 procs for 383 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 = -516.084293439 -516.085013181 -516.085013181 Force two-norm initial, final = 0.563581 2.66597e-05 Force max component initial, final = 0.366142 1.13997e-05 Final line search alpha, max atom move = 1 1.13997e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64205 | 0.64205 | 0.64205 | 0.0 | 76.36 Neigh | 0.035664 | 0.035664 | 0.035664 | 0.0 | 4.24 Comm | 0.041456 | 0.041456 | 0.041456 | 0.0 | 4.93 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.05 Other | | 0.1212 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 41359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41359 -516.10675 -516.10675 31.883371 538.9637 -456.92061 13.607019 -516.10675 0 41400 -516.10696 -516.10696 -1.0584888 -0.5947126 -0.8157025 -1.7650513 -516.10696 0 41500 -516.10696 -516.10696 0.067920681 0.14152838 -0.11323381 0.17546747 -516.10696 0 41600 -516.10696 -516.10696 -0.063349489 -0.12050266 -0.035799784 -0.033746022 -516.10696 0 41700 -516.10696 -516.10696 0.0067771761 -0.0066027405 0.053092003 -0.026157734 -516.10696 0 41800 -516.10696 -516.10696 -2.8552939e-05 4.0378483e-05 8.171515e-05 -0.00020775245 -516.10696 0 41824 -516.10696 -516.10696 -3.3834912e-06 -3.7147921e-05 3.1834151e-05 -4.836704e-06 -516.10696 0 Loop time of 0.979619 on 1 procs for 465 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 = -516.106750093 -516.106963595 -516.106963595 Force two-norm initial, final = 0.562173 5.91351e-08 Force max component initial, final = 0.425811 2.93417e-08 Final line search alpha, max atom move = 1 2.93417e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88006 | 0.88006 | 0.88006 | 0.0 | 89.84 Neigh | 0.0023279 | 0.0023279 | 0.0023279 | 0.0 | 0.24 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 1.42 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.05 Other | | 0.08268 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 41824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41824 -516.10177 -516.10177 -28.435984 444.30456 -479.81314 -49.799369 -516.10177 0 41900 -516.10187 -516.10187 0.89896851 2.018246 0.85041754 -0.17175806 -516.10187 0 42000 -516.10187 -516.10187 0.27539395 0.27671765 -0.050923079 0.60038728 -516.10187 0 42100 -516.10187 -516.10187 0.0040423887 0.069714149 0.030949578 -0.088536561 -516.10187 0 42200 -516.10187 -516.10187 0.0005309808 -0.0017259048 -0.0050749988 0.0083938459 -516.10187 0 Loop time of 0.771455 on 1 procs for 376 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 = -516.101774432 -516.101866013 -516.101866013 Force two-norm initial, final = 0.518345 8.89641e-06 Force max component initial, final = 0.379084 6.63168e-06 Final line search alpha, max atom move = 1 6.63168e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6806 | 0.6806 | 0.6806 | 0.0 | 88.22 Neigh | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.14 Comm | 0.010608 | 0.010608 | 0.010608 | 0.0 | 1.38 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.05 Other | | 0.0787 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 42200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42200 -516.06176 -516.06176 53.733123 381.81889 -455.60514 234.98562 -516.06176 0 42300 -516.06241 -516.06241 -0.37360544 4.4279235 -7.7068982 2.1581583 -516.06241 0 42400 -516.06241 -516.06241 1.4055222 -1.6950562 -1.8473778 7.7590005 -516.06241 0 42500 -516.06241 -516.06241 1.0891026 -0.31929431 0.40609878 3.1805034 -516.06241 0 42600 -516.06241 -516.06241 0.14140647 0.34652337 0.23873496 -0.16103891 -516.06241 0 42700 -516.06241 -516.06241 0.0061514933 0.010191037 0.014062967 -0.0057995247 -516.06241 0 42726 -516.06241 -516.06241 1.9608343e-05 0.00044095866 0.00016874766 -0.0005508813 -516.06241 0 Loop time of 1.13145 on 1 procs for 526 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 = -516.061764193 -516.062408769 -516.062408769 Force two-norm initial, final = 0.52199 1.0735e-06 Force max component initial, final = 0.359952 4.35204e-07 Final line search alpha, max atom move = 1 4.35204e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99165 | 0.99165 | 0.99165 | 0.0 | 87.64 Neigh | 0.013108 | 0.013108 | 0.013108 | 0.0 | 1.16 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 1.44 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.05 Other | | 0.1097 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 42726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42726 -515.98341 -515.98341 263.35154 344.66972 -377.97176 823.35666 -515.98341 0 42800 -515.98651 -515.98651 -17.811646 17.520127 -32.6809 -38.274165 -515.98651 0 42900 -515.98656 -515.98656 -2.5597412 -4.5647474 3.1279567 -6.2424329 -515.98656 0 43000 -515.98656 -515.98656 1.8611976 3.3755523 1.9338025 0.27423807 -515.98656 0 43100 -515.98656 -515.98656 -0.1864871 -0.0040062984 -0.3307373 -0.22471769 -515.98656 0 43200 -515.98656 -515.98656 -0.006534441 -0.019236272 0.023142475 -0.023509526 -515.98656 0 43300 -515.98656 -515.98656 0.00011684743 9.1759389e-05 0.00014221974 0.00011656316 -515.98656 0 43350 -515.98656 -515.98656 -0.00011819728 2.5033923e-05 -6.6289777e-05 -0.00031333599 -515.98656 0 Loop time of 1.32048 on 1 procs for 624 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 = -515.983408409 -515.986560861 -515.986560861 Force two-norm initial, final = 0.815448 2.54351e-07 Force max component initial, final = 0.650526 2.47537e-07 Final line search alpha, max atom move = 1 2.47537e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0019 | 1.0019 | 1.0019 | 0.0 | 75.88 Neigh | 0.11224 | 0.11224 | 0.11224 | 0.0 | 8.50 Comm | 0.022079 | 0.022079 | 0.022079 | 0.0 | 1.67 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.05 Other | | 0.1834 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 43350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43350 -515.8729 -515.8729 441.7094 271.91442 -284.96098 1338.1748 -515.8729 0 43400 -515.87929 -515.87929 20.678343 27.971011 31.000392 3.0636269 -515.87929 0 43500 -515.87963 -515.87963 -0.75704413 -1.079735 0.55938395 -1.7507814 -515.87963 0 43600 -515.87963 -515.87963 -3.5377418 -4.3351638 -0.89152951 -5.386532 -515.87963 0 43700 -515.87963 -515.87963 0.022576684 0.48416763 0.035574599 -0.45201218 -515.87963 0 43800 -515.87963 -515.87963 0.022496473 0.042386338 -0.017410121 0.042513201 -515.87963 0 43849 -515.87963 -515.87963 0.0014636716 0.00024230775 0.0018500526 0.0022986544 -515.87963 0 Loop time of 1.17668 on 1 procs for 499 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 = -515.872902714 -515.879634194 -515.879634194 Force two-norm initial, final = 1.1773 2.47688e-06 Force max component initial, final = 1.05748 1.81624e-06 Final line search alpha, max atom move = 1 1.81624e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93687 | 0.93687 | 0.93687 | 0.0 | 79.62 Neigh | 0.090796 | 0.090796 | 0.090796 | 0.0 | 7.72 Comm | 0.018418 | 0.018418 | 0.018418 | 0.0 | 1.57 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.05 Other | | 0.1299 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 43849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43849 -515.74169 -515.74169 589.75473 193.24853 -179.45651 1755.4722 -515.74169 0 43900 -515.75188 -515.75188 29.519406 35.036775 35.990426 17.531017 -515.75188 0 44000 -515.75216 -515.75216 -15.070877 56.356632 -75.567878 -26.001385 -515.75216 0 44100 -515.75217 -515.75217 -0.79511433 0.067877639 -0.31723286 -2.1359878 -515.75217 0 44200 -515.75217 -515.75217 -0.74407094 -0.93578903 -0.65381131 -0.64261249 -515.75217 0 44300 -515.75217 -515.75217 0.45461361 0.50028383 0.52653282 0.3370242 -515.75217 0 44400 -515.75217 -515.75217 0.37430154 0.13750001 0.6469064 0.33849821 -515.75217 0 44500 -515.75217 -515.75217 0.22001341 0.015393858 0.15715094 0.48749544 -515.75217 0 44600 -515.75217 -515.75217 -0.00012323114 0.00037961895 -0.0029441515 0.0021948392 -515.75217 0 44700 -515.75217 -515.75217 -0.00037485254 -0.00042391912 -0.00036315492 -0.00033748358 -515.75217 0 44724 -515.75217 -515.75217 -9.1315892e-05 -0.00013221966 -8.1433633e-05 -6.0294381e-05 -515.75217 0 Loop time of 1.91033 on 1 procs for 875 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 = -515.74169174 -515.752166284 -515.752166284 Force two-norm initial, final = 1.49464 1.34482e-07 Force max component initial, final = 1.38766 1.04567e-07 Final line search alpha, max atom move = 1 1.04567e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 78.50 Neigh | 0.07246 | 0.07246 | 0.07246 | 0.0 | 3.79 Comm | 0.071745 | 0.071745 | 0.071745 | 0.0 | 3.76 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.05 Other | | 0.2654 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44724 -515.60368 -515.60368 690.20813 134.08106 -78.501188 2015.0445 -515.60368 0 44800 -515.61656 -515.61656 -123.22994 -60.067575 -106.27195 -203.3503 -515.61656 0 44900 -515.61668 -515.61668 -3.9194864 -8.5233223 -6.1471361 2.9119992 -515.61668 0 45000 -515.61668 -515.61668 -0.68828681 -0.50424862 -0.92262182 -0.63799001 -515.61668 0 45100 -515.61668 -515.61668 -0.12513197 -1.0709239 -1.7267736 2.4223016 -515.61668 0 45131 -515.61668 -515.61668 0.025906508 0.052211582 0.049356839 -0.023848898 -515.61668 0 Loop time of 0.940487 on 1 procs for 407 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 = -515.603675864 -515.616677963 -515.616677963 Force two-norm initial, final = 1.69737 9.73122e-05 Force max component initial, final = 1.59348 4.13129e-05 Final line search alpha, max atom move = 1 4.13129e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71927 | 0.71927 | 0.71927 | 0.0 | 76.48 Neigh | 0.10515 | 0.10515 | 0.10515 | 0.0 | 11.18 Comm | 0.027383 | 0.027383 | 0.027383 | 0.0 | 2.91 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.04 Other | | 0.08816 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 45131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45131 -515.47061 -515.47061 724.90331 77.126039 -7.331711 2104.9156 -515.47061 0 45200 -515.48403 -515.48403 -15.635931 -6.1121497 -23.238666 -17.556979 -515.48403 0 45300 -515.48423 -515.48423 -4.3726966 -4.6595595 -1.0901175 -7.3684127 -515.48423 0 45400 -515.48424 -515.48424 -1.0929933 -2.7304493 0.3905039 -0.93903441 -515.48424 0 45500 -515.48424 -515.48424 -0.06729414 -0.22334323 0.13217731 -0.11071651 -515.48424 0 45600 -515.48424 -515.48424 0.032515256 -0.030334617 0.059528384 0.068352 -515.48424 0 45700 -515.48424 -515.48424 0.019715767 0.0050847893 0.025765918 0.028296594 -515.48424 0 45756 -515.48424 -515.48424 0.011801624 0.018060369 0.0080321226 0.0093123805 -515.48424 0 Loop time of 1.46493 on 1 procs for 625 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 = -515.470612498 -515.484237276 -515.484237276 Force two-norm initial, final = 1.76544 1.92163e-05 Force max component initial, final = 1.66535 1.42979e-05 Final line search alpha, max atom move = 1 1.42979e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1783 | 1.1783 | 1.1783 | 0.0 | 80.44 Neigh | 0.10902 | 0.10902 | 0.10902 | 0.0 | 7.44 Comm | 0.052903 | 0.052903 | 0.052903 | 0.0 | 3.61 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.05 Other | | 0.1239 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45756 -515.34761 -515.34761 630.50167 -95.925338 -23.477952 2010.9083 -515.34761 0 45800 -515.35922 -515.35922 -7.3213392 -3.0379033 4.6164065 -23.542521 -515.35922 0 45900 -515.35974 -515.35974 -3.3797229 -7.0661619 0.82085712 -3.8938639 -515.35974 0 46000 -515.35974 -515.35974 -2.2226993 -0.36388193 -4.1927754 -2.1114407 -515.35974 0 46100 -515.35975 -515.35975 0.05794356 0.013597647 -0.025655989 0.18588902 -515.35975 0 46200 -515.35975 -515.35975 -0.070426606 -0.15614118 -0.083446393 0.028307758 -515.35975 0 46300 -515.35975 -515.35975 -0.008948779 -0.014479114 -0.0068602044 -0.0055070192 -515.35975 0 46400 -515.35975 -515.35975 -0.00034373826 -0.00021514167 -0.00021224913 -0.00060382397 -515.35975 0 46500 -515.35975 -515.35975 -2.615867e-06 -9.4566067e-06 4.1991017e-06 -2.590096e-06 -515.35975 0 46600 -515.35975 -515.35975 -2.557138e-08 2.0785048e-07 -1.6947565e-07 -1.1508897e-07 -515.35975 0 46654 -515.35975 -515.35975 6.2107342e-09 1.3147089e-08 1.2658396e-09 4.2192739e-09 -515.35975 0 Loop time of 1.60126 on 1 procs for 898 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 = -515.347609747 -515.359747257 -515.359747257 Force two-norm initial, final = 1.68496 2.17388e-11 Force max component initial, final = 1.59179 1.04134e-11 Final line search alpha, max atom move = 1 1.04134e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1925 | 1.1925 | 1.1925 | 0.0 | 74.47 Neigh | 0.17725 | 0.17725 | 0.17725 | 0.0 | 11.07 Comm | 0.067069 | 0.067069 | 0.067069 | 0.0 | 4.19 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0025284 | 0.0025284 | 0.0025284 | 0.0 | 0.16 Other | | 0.1617 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 46654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46654 -515.23509 -515.23509 580.60497 -140.94991 4.3370747 1878.4277 -515.23509 0 46700 -515.24518 -515.24518 88.009994 36.323528 -130.08516 357.79161 -515.24518 0 46800 -515.24553 -515.24553 -1.9841888 1.5021663 -7.0865985 -0.36813411 -515.24553 0 46900 -515.24553 -515.24553 -0.32502924 -0.83920117 1.7921114 -1.927998 -515.24553 0 47000 -515.24553 -515.24553 -0.45444143 -0.85991702 0.52733562 -1.0307429 -515.24553 0 47100 -515.24553 -515.24553 -0.39396142 -1.4587933 0.23333473 0.043574286 -515.24553 0 47200 -515.24553 -515.24553 -0.081689292 -0.10682617 0.051999641 -0.19024134 -515.24553 0 47300 -515.24553 -515.24553 -0.086234856 -0.11367892 -0.0081364275 -0.13688922 -515.24553 0 47346 -515.24553 -515.24553 -0.015882279 -0.015477805 -0.02821755 -0.0039514832 -515.24553 0 Loop time of 0.80264 on 1 procs for 692 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 = -515.23508711 -515.245534194 -515.245534194 Force two-norm initial, final = 1.57437 2.73756e-05 Force max component initial, final = 1.48761 2.23556e-05 Final line search alpha, max atom move = 1 2.23556e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62652 | 0.62652 | 0.62652 | 0.0 | 78.06 Neigh | 0.041411 | 0.041411 | 0.041411 | 0.0 | 5.16 Comm | 0.021354 | 0.021354 | 0.021354 | 0.0 | 2.66 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.08 Other | | 0.1126 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47346 -515.13596 -515.13596 534.7305 -132.87499 36.93149 1700.135 -515.13596 0 47400 -515.14425 -515.14425 -6.288411 5.6830098 -12.757032 -11.791211 -515.14425 0 47500 -515.14447 -515.14447 21.799944 17.729468 24.527749 23.142614 -515.14447 0 47600 -515.14447 -515.14447 -1.8920338 -5.0053261 -2.7278105 2.0570352 -515.14447 0 47700 -515.14447 -515.14447 -0.026836525 0.01208292 -0.04966614 -0.042926356 -515.14447 0 47778 -515.14447 -515.14447 -0.095052907 0.0015035141 -0.074757821 -0.21190441 -515.14447 0 Loop time of 0.56129 on 1 procs for 432 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 = -515.135959686 -515.144473895 -515.144473895 Force two-norm initial, final = 1.42425 0.000179489 Force max component initial, final = 1.34701 0.00016788 Final line search alpha, max atom move = 1 0.00016788 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4478 | 0.4478 | 0.4478 | 0.0 | 79.78 Neigh | 0.040908 | 0.040908 | 0.040908 | 0.0 | 7.29 Comm | 0.014664 | 0.014664 | 0.014664 | 0.0 | 2.61 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.08 Other | | 0.05741 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 47778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47778 -515.05162 -515.05162 482.41629 -104.59401 63.751941 1488.0909 -515.05162 0 47800 -515.05736 -515.05736 -9.0608287 145.98802 -141.06193 -32.108579 -515.05736 0 47900 -515.05814 -515.05814 -39.418416 -52.204969 30.069606 -96.119885 -515.05814 0 48000 -515.05816 -515.05816 -2.2512669 -3.4521407 -0.92937675 -2.3722831 -515.05816 0 48100 -515.05816 -515.05816 -1.0986982 -0.51570261 -1.5944468 -1.1859453 -515.05816 0 48200 -515.05816 -515.05816 0.18360353 0.061209612 0.12901118 0.3605898 -515.05816 0 48260 -515.05816 -515.05816 0.047026797 -0.0070761555 -0.0047091645 0.15286571 -515.05816 0 Loop time of 0.764641 on 1 procs for 482 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 = -515.051617103 -515.058159902 -515.058159902 Force two-norm initial, final = 1.24588 0.00012593 Force max component initial, final = 1.17951 0.000121162 Final line search alpha, max atom move = 1 0.000121162 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.566 | 0.566 | 0.566 | 0.0 | 74.02 Neigh | 0.12274 | 0.12274 | 0.12274 | 0.0 | 16.05 Comm | 0.016906 | 0.016906 | 0.016906 | 0.0 | 2.21 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.07 Other | | 0.05838 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 48260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48260 -514.98264 -514.98264 429.55979 -59.701936 87.285248 1261.0961 -514.98264 0 48300 -514.98714 -514.98714 -40.163625 -50.35105 -23.968991 -46.170834 -514.98714 0 48400 -514.98738 -514.98738 -3.5895405 0.44333346 7.0017679 -18.213723 -514.98738 0 48500 -514.98738 -514.98738 -0.2584197 -1.1517078 0.33578158 0.040667093 -514.98738 0 48600 -514.98738 -514.98738 -0.029960583 -0.14949785 -0.50779332 0.56740942 -514.98738 0 48700 -514.98738 -514.98738 0.052871463 0.16059456 -0.092990817 0.091010642 -514.98738 0 48800 -514.98738 -514.98738 0.0011005556 0.0043469752 0.0018467535 -0.0028920619 -514.98738 0 48900 -514.98738 -514.98738 1.0204099e-05 -1.0671381e-06 0.00010248529 -7.0805856e-05 -514.98738 0 49000 -514.98738 -514.98738 4.5465789e-07 1.5643957e-07 7.2109502e-07 4.864391e-07 -514.98738 0 49059 -514.98738 -514.98738 -6.1441401e-08 -6.375462e-08 6.3217128e-09 -1.268913e-07 -514.98738 0 Loop time of 0.790488 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 = -514.982639818 -514.987382536 -514.987382536 Force two-norm initial, final = 1.05538 1.20215e-10 Force max component initial, final = 0.999974 1.00617e-10 Final line search alpha, max atom move = 1 1.00617e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66958 | 0.66958 | 0.66958 | 0.0 | 84.70 Neigh | 0.029504 | 0.029504 | 0.029504 | 0.0 | 3.73 Comm | 0.023133 | 0.023133 | 0.023133 | 0.0 | 2.93 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.10 Other | | 0.06734 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 49059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49059 -514.92918 -514.92918 354.4683 -10.823155 61.748238 1012.4798 -514.92918 0 49100 -514.93215 -514.93215 54.392585 63.281072 59.693635 40.203049 -514.93215 0 49200 -514.93226 -514.93226 1.5821685 1.4260305 1.7882004 1.5322746 -514.93226 0 49300 -514.93226 -514.93226 0.10678033 -3.8252449 1.2745726 2.8710132 -514.93226 0 49400 -514.93226 -514.93226 -0.68173943 -0.64012707 -0.6945336 -0.71055762 -514.93226 0 49500 -514.93226 -514.93226 -0.018821509 -0.0048617961 -0.00020891754 -0.051393814 -514.93226 0 49600 -514.93226 -514.93226 -0.0015182053 -0.0018250224 -0.0010366064 -0.0016929869 -514.93226 0 49610 -514.93226 -514.93226 -0.0056621 -0.010369721 -0.0015070656 -0.0051095138 -514.93226 0 Loop time of 0.925757 on 1 procs for 551 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.929179834 -514.932263031 -514.932263031 Force two-norm initial, final = 0.845841 9.26899e-06 Force max component initial, final = 0.80312 8.22807e-06 Final line search alpha, max atom move = 1 8.22807e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75461 | 0.75461 | 0.75461 | 0.0 | 81.51 Neigh | 0.037361 | 0.037361 | 0.037361 | 0.0 | 4.04 Comm | 0.017157 | 0.017157 | 0.017157 | 0.0 | 1.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.06 Other | | 0.116 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 49610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49610 -514.89049 -514.89049 293.21723 52.565879 50.921287 776.16453 -514.89049 0 49700 -514.89233 -514.89233 -2.2379841 -4.8852734 0.17939031 -2.0080693 -514.89233 0 49800 -514.89233 -514.89233 0.13651348 0.16382768 0.021432355 0.22428042 -514.89233 0 49900 -514.89233 -514.89233 0.0095131754 0.026883701 -0.054079276 0.055735101 -514.89233 0 50000 -514.89233 -514.89233 -7.0066153e-05 0.00012691467 2.8969269e-05 -0.0003660824 -514.89233 0 50088 -514.89233 -514.89233 -8.9507729e-06 -2.930773e-05 8.6487879e-08 2.3689234e-06 -514.89233 0 Loop time of 1.15198 on 1 procs for 478 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 = -514.890493257 -514.892334868 -514.892334868 Force two-norm initial, final = 0.64967 2.34649e-08 Force max component initial, final = 0.61585 2.32597e-08 Final line search alpha, max atom move = 1 2.32597e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95583 | 0.95583 | 0.95583 | 0.0 | 82.97 Neigh | 0.057662 | 0.057662 | 0.057662 | 0.0 | 5.01 Comm | 0.033238 | 0.033238 | 0.033238 | 0.0 | 2.89 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.05 Other | | 0.1046 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 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 : 50088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50088 -514.8666 -514.8666 213.63927 107.72566 3.0086195 530.18354 -514.8666 0 50100 -514.86728 -514.86728 -29.372505 -65.915057 -72.037744 49.835286 -514.86728 0 50200 -514.86746 -514.86746 0.70282764 1.5693527 0.50443982 0.034690427 -514.86746 0 50300 -514.86746 -514.86746 1.2393928 0.37760679 1.6717035 1.6688682 -514.86746 0 50400 -514.86746 -514.86746 -0.0097201862 -0.025158478 0.40162138 -0.40562346 -514.86746 0 50500 -514.86746 -514.86746 -0.0052631178 0.0062327157 -0.030542187 0.0085201175 -514.86746 0 50538 -514.86746 -514.86746 -0.0016625292 -0.0013037203 0.00044526217 -0.0041291296 -514.86746 0 Loop time of 1.0215 on 1 procs for 450 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 = -514.866598475 -514.867461762 -514.867461762 Force two-norm initial, final = 0.450076 4.75767e-06 Force max component initial, final = 0.420778 3.27713e-06 Final line search alpha, max atom move = 1 3.27713e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80425 | 0.80425 | 0.80425 | 0.0 | 78.73 Neigh | 0.1195 | 0.1195 | 0.1195 | 0.0 | 11.70 Comm | 0.024253 | 0.024253 | 0.024253 | 0.0 | 2.37 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.05 Other | | 0.0729 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 50538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50538 -514.85488 -514.85488 67.988181 -29.205593 -10.21792 243.38806 -514.85488 0 50600 -514.85506 -514.85506 -0.84438515 -1.7964742 -0.50602002 -0.23066119 -514.85506 0 50700 -514.85507 -514.85507 -0.6028543 -0.52417088 -1.2879152 0.0035231703 -514.85507 0 50800 -514.85507 -514.85507 -0.022719786 -0.00062392739 -0.021105472 -0.046429959 -514.85507 0 50842 -514.85507 -514.85507 -0.024511116 -0.031892056 -0.015229578 -0.026411715 -514.85507 0 Loop time of 0.645555 on 1 procs for 304 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 = -514.854879473 -514.855066823 -514.855066823 Force two-norm initial, final = 0.204511 5.08537e-05 Force max component initial, final = 0.193197 2.53172e-05 Final line search alpha, max atom move = 1 2.53172e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5201 | 0.5201 | 0.5201 | 0.0 | 80.57 Neigh | 0.056368 | 0.056368 | 0.056368 | 0.0 | 8.73 Comm | 0.041071 | 0.041071 | 0.041071 | 0.0 | 6.36 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.05 Other | | 0.02763 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 50842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50842 -514.85365 -514.85365 7.6238714 5.1463394 -9.7099996 27.435275 -514.85365 0 50900 -514.85365 -514.85365 -0.19096073 0.051827341 -0.24418852 -0.38052101 -514.85365 0 51000 -514.85365 -514.85365 -0.030541941 -0.047028198 -0.050039142 0.0054415167 -514.85365 0 51100 -514.85365 -514.85365 -0.0047133606 -0.003428673 -0.0091098752 -0.0016015334 -514.85365 0 51200 -514.85365 -514.85365 -0.001999168 0.0023703768 -0.00061059736 -0.0077572833 -514.85365 0 51300 -514.85365 -514.85365 -1.8049948e-07 3.9979356e-06 -4.2576145e-06 -2.8181951e-07 -514.85365 0 51400 -514.85365 -514.85365 2.4819883e-08 -6.958763e-08 -2.6389846e-08 1.7043712e-07 -514.85365 0 51401 -514.85365 -514.85365 -2.4881205e-09 8.3607861e-09 -1.2122661e-09 -1.4612882e-08 -514.85365 0 Loop time of 1.22892 on 1 procs for 559 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 = -514.853645634 -514.853648086 -514.853648086 Force two-norm initial, final = 0.0244994 4.64008e-11 Force max component initial, final = 0.021779 1.26667e-11 Final line search alpha, max atom move = 1 1.26667e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0648 | 1.0648 | 1.0648 | 0.0 | 86.65 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.06 Comm | 0.059254 | 0.059254 | 0.059254 | 0.0 | 4.82 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.1033 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 51401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51401 -514.8631 -514.8631 -50.974042 39.175126 -9.1788066 -182.91845 -514.8631 0 51500 -514.86321 -514.86321 0.49197658 1.0814494 0.013048122 0.38143226 -514.86321 0 51600 -514.86321 -514.86321 0.097792981 0.34271343 -0.036732008 -0.012602479 -514.86321 0 51700 -514.86321 -514.86321 0.0012931097 -0.0033691453 0.0059075028 0.0013409717 -514.86321 0 51800 -514.86321 -514.86321 -3.1948649e-05 -0.00017779687 0.00017350405 -9.1553124e-05 -514.86321 0 51900 -514.86321 -514.86321 -4.6838121e-08 -2.5090108e-08 -7.835059e-08 -3.7073665e-08 -514.86321 0 51908 -514.86321 -514.86321 -2.3446582e-09 -5.2633943e-09 4.8204182e-09 -6.5909985e-09 -514.86321 0 Loop time of 1.00636 on 1 procs for 507 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 = -514.863101109 -514.863210887 -514.863210887 Force two-norm initial, final = 0.155939 1.81978e-11 Force max component initial, final = 0.145207 5.23223e-12 Final line search alpha, max atom move = 1 5.23223e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8937 | 0.8937 | 0.8937 | 0.0 | 88.80 Neigh | 0.0096107 | 0.0096107 | 0.0096107 | 0.0 | 0.95 Comm | 0.025715 | 0.025715 | 0.025715 | 0.0 | 2.56 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.05 Other | | 0.07676 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51908 -514.88396 -514.88396 -158.49695 -41.348956 -8.2174334 -425.92447 -514.88396 0 52000 -514.88456 -514.88456 -4.2410531 14.374837 -24.698737 -2.3992588 -514.88456 0 52100 -514.88457 -514.88457 -0.78177922 -0.86089425 -0.4998676 -0.98457581 -514.88457 0 52200 -514.88457 -514.88457 -0.30098071 -0.27048661 -0.21909736 -0.41335816 -514.88457 0 52300 -514.88457 -514.88457 0.041257298 0.053723335 0.031036141 0.03901242 -514.88457 0 52400 -514.88457 -514.88457 -0.00065953601 -0.0022454521 0.0018462893 -0.0015794453 -514.88457 0 52500 -514.88457 -514.88457 -7.4367927e-06 -9.6147835e-06 -1.1887672e-05 -8.079227e-07 -514.88457 0 52600 -514.88457 -514.88457 -4.1285352e-10 -3.405563e-08 -3.3591007e-08 6.6408076e-08 -514.88457 0 52601 -514.88457 -514.88457 1.9094654e-07 2.5238102e-07 1.1060859e-07 2.0985002e-07 -514.88457 0 Loop time of 1.42026 on 1 procs for 693 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 = -514.883963829 -514.884565864 -514.884565864 Force two-norm initial, final = 0.356829 2.79681e-10 Force max component initial, final = 0.338098 2.00315e-10 Final line search alpha, max atom move = 1 2.00315e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2147 | 1.2147 | 1.2147 | 0.0 | 85.53 Neigh | 0.034876 | 0.034876 | 0.034876 | 0.0 | 2.46 Comm | 0.041578 | 0.041578 | 0.041578 | 0.0 | 2.93 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.05 Other | | 0.1283 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 52601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52601 -514.91916 -514.91916 -264.77613 -59.383391 -67.89462 -667.05038 -514.91916 0 52700 -514.92066 -514.92066 25.25602 25.74368 40.178805 9.8455761 -514.92066 0 52800 -514.92067 -514.92067 -2.6726592 -0.95054849 -4.5238488 -2.5435803 -514.92067 0 52900 -514.92067 -514.92067 0.041799502 0.023825851 0.055506653 0.046066002 -514.92067 0 53000 -514.92067 -514.92067 4.0738027e-06 3.4631093e-05 -3.1848072e-05 9.4383871e-06 -514.92067 0 53100 -514.92067 -514.92067 -2.141498e-09 9.4539691e-09 -1.1797674e-08 -4.080789e-09 -514.92067 0 53160 -514.92067 -514.92067 1.1159471e-08 1.5037572e-08 1.5108095e-08 3.3327463e-09 -514.92067 0 Loop time of 0.80629 on 1 procs for 559 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 = -514.919164498 -514.920670409 -514.920670409 Force two-norm initial, final = 0.561086 2.99038e-11 Force max component initial, final = 0.52943 1.19886e-11 Final line search alpha, max atom move = 1 1.19886e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67883 | 0.67883 | 0.67883 | 0.0 | 84.19 Neigh | 0.032221 | 0.032221 | 0.032221 | 0.0 | 4.00 Comm | 0.044922 | 0.044922 | 0.044922 | 0.0 | 5.57 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.07 Other | | 0.04963 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 53160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53160 -514.96955 -514.96955 -303.63709 8.0304165 -62.291158 -856.65053 -514.96955 0 53200 -514.97196 -514.97196 -3.4682288 21.590847 -24.494706 -7.500827 -514.97196 0 53300 -514.97208 -514.97208 3.2834077 1.2353584 4.2696718 4.3451931 -514.97208 0 53400 -514.97208 -514.97208 0.9959757 -1.5414431 4.1533817 0.37598851 -514.97208 0 53500 -514.97208 -514.97208 0.05739411 0.10139272 -0.093655167 0.16444477 -514.97208 0 53600 -514.97208 -514.97208 -0.004821368 9.0642579e-05 -0.0067158354 -0.0078389113 -514.97208 0 53700 -514.97208 -514.97208 -0.0001715825 -0.00014256591 -0.00014738809 -0.00022479349 -514.97208 0 53766 -514.97208 -514.97208 -9.6488945e-05 -0.0001307935 -7.6354318e-05 -8.2319021e-05 -514.97208 0 Loop time of 0.669782 on 1 procs for 606 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 = -514.969549833 -514.972079359 -514.972079359 Force two-norm initial, final = 0.716956 1.36898e-07 Force max component initial, final = 0.679758 1.03755e-07 Final line search alpha, max atom move = 1 1.03755e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56451 | 0.56451 | 0.56451 | 0.0 | 84.28 Neigh | 0.028672 | 0.028672 | 0.028672 | 0.0 | 4.28 Comm | 0.01925 | 0.01925 | 0.01925 | 0.0 | 2.87 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.09 Other | | 0.05662 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 53766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53766 -515.0351 -515.0351 -376.94702 50.195346 -115.78893 -1065.2475 -515.0351 0 53800 -515.03876 -515.03876 -65.370395 -71.767086 -22.321015 -102.02308 -515.03876 0 53900 -515.03909 -515.03909 4.4207603 1.6265045 7.1804721 4.4553041 -515.03909 0 54000 -515.0391 -515.0391 2.2937994 4.1918807 4.5496897 -1.8601723 -515.0391 0 54100 -515.0391 -515.0391 0.49941699 -0.23803401 0.72811972 1.0081653 -515.0391 0 54200 -515.0391 -515.0391 0.050543625 0.052607226 0.18561835 -0.086594699 -515.0391 0 54255 -515.0391 -515.0391 -0.04389308 -0.019952205 -0.031370033 -0.080357004 -515.0391 0 Loop time of 0.913488 on 1 procs for 489 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 = -515.03510118 -515.039100672 -515.039100672 Force two-norm initial, final = 0.895439 0.000107602 Force max component initial, final = 0.845052 6.37465e-05 Final line search alpha, max atom move = 1 6.37465e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79762 | 0.79762 | 0.79762 | 0.0 | 87.32 Neigh | 0.035154 | 0.035154 | 0.035154 | 0.0 | 3.85 Comm | 0.020455 | 0.020455 | 0.020455 | 0.0 | 2.24 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.06 Other | | 0.05963 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 54255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54255 -515.11633 -515.11633 -434.14218 85.974622 -93.791999 -1294.6091 -515.11633 0 54300 -515.12165 -515.12165 90.876562 157.60941 80.399651 34.620625 -515.12165 0 54400 -515.12189 -515.12189 -3.2391043 17.288018 -1.7478027 -25.257528 -515.12189 0 54500 -515.1219 -515.1219 0.29214786 0.36488633 0.072033726 0.43952352 -515.1219 0 54600 -515.1219 -515.1219 -0.92485704 -1.6925419 0.80669863 -1.8887279 -515.1219 0 54700 -515.1219 -515.1219 0.00130796 -0.018118787 0.0035182632 0.018524403 -515.1219 0 54800 -515.1219 -515.1219 0.0060622891 0.0010854129 0.0055409232 0.011560531 -515.1219 0 54900 -515.1219 -515.1219 0.00025982515 -0.0015421963 -0.00063779799 0.0029594698 -515.1219 0 55000 -515.1219 -515.1219 6.0731103e-07 1.3948278e-06 1.1551883e-06 -7.2808296e-07 -515.1219 0 55089 -515.1219 -515.1219 -1.0050379e-08 -4.2755102e-09 -4.5471016e-09 -2.1328524e-08 -515.1219 0 Loop time of 1.78565 on 1 procs for 834 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 = -515.116327056 -515.121895764 -515.121895764 Force two-norm initial, final = 1.08352 2.1103e-11 Force max component initial, final = 1.02665 1.69144e-11 Final line search alpha, max atom move = 1 1.69144e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5153 | 1.5153 | 1.5153 | 0.0 | 84.86 Neigh | 0.06459 | 0.06459 | 0.06459 | 0.0 | 3.62 Comm | 0.055011 | 0.055011 | 0.055011 | 0.0 | 3.08 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.05 Other | | 0.1496 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 55089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55089 -515.21225 -515.21225 -506.58867 96.264142 -70.163425 -1545.8667 -515.21225 0 55100 -515.21835 -515.21835 81.684834 129.28121 261.78715 -146.01386 -515.21835 0 55200 -515.21977 -515.21977 -30.664322 -25.260987 -15.766382 -50.965596 -515.21977 0 55300 -515.2198 -515.2198 -0.72881157 0.85769563 3.0015323 -6.0456627 -515.2198 0 55400 -515.2198 -515.2198 -0.16183679 0.10099392 -0.67348196 0.086977655 -515.2198 0 55500 -515.2198 -515.2198 -0.3501672 -0.4466638 -0.25397175 -0.34986604 -515.2198 0 55600 -515.2198 -515.2198 0.0017040895 -0.00062359038 0.0051104176 0.00062544111 -515.2198 0 55700 -515.2198 -515.2198 -0.00021007512 0.0017046864 -0.00093664259 -0.0013982691 -515.2198 0 55800 -515.2198 -515.2198 5.521076e-07 3.6476766e-06 -2.3767512e-06 3.8539741e-07 -515.2198 0 55874 -515.2198 -515.2198 -2.354359e-08 -2.1372691e-08 -3.0993827e-08 -1.8264251e-08 -515.2198 0 Loop time of 0.798025 on 1 procs for 785 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.212251454 -515.219800058 -515.219800058 Force two-norm initial, final = 1.28766 4.02723e-11 Force max component initial, final = 1.22544 2.45609e-11 Final line search alpha, max atom move = 1 2.45609e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66544 | 0.66544 | 0.66544 | 0.0 | 83.39 Neigh | 0.041326 | 0.041326 | 0.041326 | 0.0 | 5.18 Comm | 0.023808 | 0.023808 | 0.023808 | 0.0 | 2.98 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.06653 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55874 -515.32173 -515.32173 -570.23294 89.927935 -42.498792 -1758.128 -515.32173 0 55900 -515.33045 -515.33045 82.650895 83.348139 57.355186 107.24936 -515.33045 0 56000 -515.33135 -515.33135 22.272726 -4.5197018 32.335467 39.002413 -515.33135 0 56100 -515.33137 -515.33137 2.3114514 2.6358757 3.8624965 0.43598197 -515.33137 0 56200 -515.33137 -515.33137 -1.0578644 -1.0226635 -0.89252394 -1.2584058 -515.33137 0 56300 -515.33137 -515.33137 -0.048850249 -0.021815218 -0.072073577 -0.052661953 -515.33137 0 56400 -515.33137 -515.33137 -7.6950217e-05 -9.7654554e-05 -9.1928285e-05 -4.1267812e-05 -515.33137 0 56500 -515.33137 -515.33137 -2.0993137e-06 -1.2011461e-05 8.7360272e-07 4.8399174e-06 -515.33137 0 56600 -515.33137 -515.33137 9.5121938e-07 5.1505781e-07 7.3729277e-07 1.6013075e-06 -515.33137 0 56642 -515.33137 -515.33137 -4.2373512e-09 -4.2154039e-09 9.3906412e-09 -1.7887291e-08 -515.33137 0 Loop time of 1.18609 on 1 procs for 768 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 = -515.321731589 -515.331370815 -515.331370815 Force two-norm initial, final = 1.46035 3.61548e-11 Force max component initial, final = 1.39314 1.41751e-11 Final line search alpha, max atom move = 1 1.41751e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 84.70 Neigh | 0.049814 | 0.049814 | 0.049814 | 0.0 | 4.20 Comm | 0.024339 | 0.024339 | 0.024339 | 0.0 | 2.05 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.06 Other | | 0.1064 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 56642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56642 -515.44393 -515.44393 -680.80692 33.790353 -8.0111457 -2068.2 -515.44393 0 56700 -515.45636 -515.45636 17.866814 46.807106 43.921063 -37.127727 -515.45636 0 56800 -515.45684 -515.45684 -24.997625 -11.106465 -53.451085 -10.435325 -515.45684 0 56900 -515.45685 -515.45685 5.2107673 6.0250152 10.12207 -0.51478336 -515.45685 0 57000 -515.45685 -515.45685 0.31789943 -0.43238489 0.69519747 0.69088571 -515.45685 0 57100 -515.45685 -515.45685 0.073227193 0.10614123 0.067241167 0.04629918 -515.45685 0 57126 -515.45685 -515.45685 0.081273577 0.057483861 0.096708446 0.089628425 -515.45685 0 Loop time of 0.962199 on 1 procs for 484 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 = -515.443926821 -515.456846537 -515.456846537 Force two-norm initial, final = 1.70697 0.000114216 Force max component initial, final = 1.63809 7.65563e-05 Final line search alpha, max atom move = 1 7.65563e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68309 | 0.68309 | 0.68309 | 0.0 | 70.99 Neigh | 0.16142 | 0.16142 | 0.16142 | 0.0 | 16.78 Comm | 0.032322 | 0.032322 | 0.032322 | 0.0 | 3.36 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.05 Other | | 0.08472 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 57126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57126 -515.58082 -515.58082 -754.31194 -92.306085 -18.811619 -2151.8181 -515.58082 0 57200 -515.59494 -515.59494 71.06207 39.539943 121.96871 51.677561 -515.59494 0 57300 -515.59526 -515.59526 -5.9426038 -17.898495 -5.754011 5.824695 -515.59526 0 57400 -515.59527 -515.59527 3.2359776 2.2429708 6.6454115 0.8195506 -515.59527 0 57500 -515.59527 -515.59527 -0.28130764 -0.31196375 -0.39549632 -0.13646284 -515.59527 0 57600 -515.59528 -515.59528 -0.11583444 -0.16037746 -0.1392905 -0.047835363 -515.59528 0 57700 -515.59528 -515.59528 -0.013074092 -0.019645458 -0.028159056 0.0085822385 -515.59528 0 57800 -515.59528 -515.59528 -0.029933578 0.0034473138 -0.066419492 -0.026828555 -515.59528 0 57900 -515.59528 -515.59528 -0.0004701222 -0.00094234128 -0.0001512938 -0.00031673153 -515.59528 0 58000 -515.59528 -515.59528 -6.881224e-08 -5.0792521e-06 4.8067038e-06 6.6111623e-08 -515.59528 0 58092 -515.59528 -515.59528 4.7340922e-08 6.8525227e-08 2.2430579e-08 5.106696e-08 -515.59528 0 Loop time of 2.2376 on 1 procs for 966 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 = -515.58081957 -515.595275144 -515.595275144 Force two-norm initial, final = 1.78152 7.05319e-11 Force max component initial, final = 1.70338 5.42051e-11 Final line search alpha, max atom move = 1 5.42051e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8588 | 1.8588 | 1.8588 | 0.0 | 83.07 Neigh | 0.1308 | 0.1308 | 0.1308 | 0.0 | 5.85 Comm | 0.10368 | 0.10368 | 0.10368 | 0.0 | 4.63 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.05 Other | | 0.143 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 156 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58092 -515.72785 -515.72785 -772.60657 -186.59583 6.8175667 -2138.0414 -515.72785 0 58100 -515.73789 -515.73789 -135.84315 -1181.2084 -4.1597766 777.83876 -515.73789 0 58200 -515.74228 -515.74228 55.61212 5.2628368 85.345256 76.228268 -515.74228 0 58300 -515.74232 -515.74232 -0.52239404 -2.1189474 1.3537833 -0.802018 -515.74232 0 58400 -515.74232 -515.74232 0.16490548 -0.71273828 1.0813788 0.1260759 -515.74232 0 58500 -515.74232 -515.74232 -0.023271259 -0.053662514 0.014507545 -0.030658809 -515.74232 0 58569 -515.74232 -515.74232 0.010674619 0.01297919 0.011547738 0.0074969281 -515.74232 0 Loop time of 1.08059 on 1 procs for 477 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 = -515.727845903 -515.742317039 -515.742317039 Force two-norm initial, final = 1.77832 1.50781e-05 Force max component initial, final = 1.69148 1.02612e-05 Final line search alpha, max atom move = 1 1.02612e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86879 | 0.86879 | 0.86879 | 0.0 | 80.40 Neigh | 0.084355 | 0.084355 | 0.084355 | 0.0 | 7.81 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 1.58 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.05 Other | | 0.1098 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 58569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58569 -515.87413 -515.87413 -696.88595 -220.11977 102.83677 -1973.3749 -515.87413 0 58600 -515.88565 -515.88565 -26.672424 -7.3649332 -86.439478 13.787141 -515.88565 0 58700 -515.88659 -515.88659 -17.455327 -32.689991 -21.210712 1.5347211 -515.88659 0 58800 -515.88659 -515.88659 1.0915318 0.72123438 2.394063 0.15929792 -515.88659 0 58900 -515.8866 -515.8866 -0.28662521 -0.68923712 -0.27969075 0.10905224 -515.8866 0 59000 -515.8866 -515.8866 0.53163625 0.61536543 0.43525742 0.54428589 -515.8866 0 59100 -515.8866 -515.8866 0.001212135 0.040034939 -0.033653413 -0.0027451212 -515.8866 0 59104 -515.8866 -515.8866 0.0036274607 0.010948943 -0.0049047895 0.0048382285 -515.8866 0 Loop time of 1.2088 on 1 procs for 535 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 = -515.874133172 -515.886595638 -515.886595638 Force two-norm initial, final = 1.64978 1.06839e-05 Force max component initial, final = 1.56033 8.65212e-06 Final line search alpha, max atom move = 1 8.65212e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97863 | 0.97863 | 0.97863 | 0.0 | 80.96 Neigh | 0.076697 | 0.076697 | 0.076697 | 0.0 | 6.34 Comm | 0.031662 | 0.031662 | 0.031662 | 0.0 | 2.62 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.01278 | 0.01278 | 0.01278 | 0.0 | 1.06 Other | | 0.1089 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59104 -516.00492 -516.00492 -585.16122 -291.97525 211.46994 -1674.9784 -516.00492 0 59200 -516.01385 -516.01385 8.9906351 -46.000551 18.621521 54.350935 -516.01385 0 59300 -516.01396 -516.01396 -3.3586456 1.9221747 -10.382504 -1.6156073 -516.01396 0 59400 -516.01396 -516.01396 3.941458 4.8631364 7.1195243 -0.1582868 -516.01396 0 59500 -516.01396 -516.01396 0.39881971 0.53162354 0.24034923 0.42448635 -516.01396 0 59600 -516.01396 -516.01396 0.023164708 0.098538317 0.10202967 -0.13107386 -516.01396 0 59700 -516.01396 -516.01396 -0.024451264 -0.049790163 0.016213784 -0.039777413 -516.01396 0 59800 -516.01396 -516.01396 0.0010234682 -0.0054882752 0.012420885 -0.0038622051 -516.01396 0 59858 -516.01396 -516.01396 1.4228059e-05 -0.00020459946 -0.00032496838 0.00057225202 -516.01396 0 Loop time of 1.73802 on 1 procs for 754 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 = -516.004917072 -516.013961808 -516.013961808 Force two-norm initial, final = 1.42179 1.004e-06 Force max component initial, final = 1.32376 4.52336e-07 Final line search alpha, max atom move = 1 4.52336e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3813 | 1.3813 | 1.3813 | 0.0 | 79.48 Neigh | 0.13973 | 0.13973 | 0.13973 | 0.0 | 8.04 Comm | 0.042669 | 0.042669 | 0.042669 | 0.0 | 2.46 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.05 Other | | 0.1732 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59858 -516.10585 -516.10585 -435.3772 -384.3053 326.12346 -1247.9498 -516.10585 0 59900 -516.11072 -516.11072 18.206027 -19.523559 63.106206 11.035436 -516.11072 0 60000 -516.11089 -516.11089 1.9067514 -3.1907927 -1.7161031 10.62715 -516.11089 0 60100 -516.11089 -516.11089 1.2600144 1.6617848 4.938855 -2.8205966 -516.11089 0 60200 -516.11089 -516.11089 -0.3767507 -0.84256848 -0.33641454 0.048730903 -516.11089 0 60300 -516.11089 -516.11089 -0.011315976 -0.022520448 -0.31314603 0.30171855 -516.11089 0 60400 -516.11089 -516.11089 -0.022951868 -0.051103826 0.010834779 -0.028586556 -516.11089 0 60500 -516.11089 -516.11089 -0.051654846 -0.06970769 -0.037786378 -0.047470469 -516.11089 0 60542 -516.11089 -516.11089 0.011669587 0.045609937 -0.033078988 0.022477811 -516.11089 0 Loop time of 1.49194 on 1 procs for 684 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 = -516.105847671 -516.110892968 -516.110892968 Force two-norm initial, final = 1.11282 5.51503e-05 Force max component initial, final = 0.985899 3.60249e-05 Final line search alpha, max atom move = 1 3.60249e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2327 | 1.2327 | 1.2327 | 0.0 | 82.63 Neigh | 0.070947 | 0.070947 | 0.070947 | 0.0 | 4.76 Comm | 0.022548 | 0.022548 | 0.022548 | 0.0 | 1.51 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.05 Other | | 0.1648 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 60542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60542 -516.16649 -516.16649 -257.77244 -471.83658 432.62383 -734.10457 -516.16649 0 60600 -516.16819 -516.16819 12.922882 49.378208 -28.162254 17.552692 -516.16819 0 60700 -516.16828 -516.16828 -6.3930043 -10.701261 -0.114672 -8.3630795 -516.16828 0 60800 -516.16828 -516.16828 -0.024717025 -1.2858272 0.51244641 0.69922967 -516.16828 0 60900 -516.16828 -516.16828 -2.1045258 -2.9947141 -2.7929682 -0.52589514 -516.16828 0 61000 -516.16828 -516.16828 0.023797639 0.051717369 0.014311826 0.0053637216 -516.16828 0 61100 -516.16828 -516.16828 0.0057524296 0.00073810067 0.021847662 -0.0053284737 -516.16828 0 61200 -516.16828 -516.16828 0.0010466015 0.0040032806 -0.00020376508 -0.00065971092 -516.16828 0 61300 -516.16828 -516.16828 1.9766327e-06 7.8108636e-06 -3.5497421e-06 1.6687765e-06 -516.16828 0 61400 -516.16828 -516.16828 -3.9950127e-09 -5.8435583e-09 6.2847325e-10 -6.7699532e-09 -516.16828 0 61423 -516.16828 -516.16828 5.8286653e-09 1.3330141e-08 1.8706543e-08 -1.4550688e-08 -516.16828 0 Loop time of 1.76972 on 1 procs for 881 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 = -516.166492655 -516.168283282 -516.168283282 Force two-norm initial, final = 0.793681 2.98215e-11 Force max component initial, final = 0.5798 1.47686e-11 Final line search alpha, max atom move = 1 1.47686e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4253 | 1.4253 | 1.4253 | 0.0 | 80.54 Neigh | 0.12131 | 0.12131 | 0.12131 | 0.0 | 6.85 Comm | 0.062407 | 0.062407 | 0.062407 | 0.0 | 3.53 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.05 Other | | 0.1596 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 61423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61423 -516.18424 -516.18424 -74.16848 -528.26405 513.19223 -207.43363 -516.18424 0 61500 -516.18448 -516.18448 -8.9288698 -6.5562892 -7.6171624 -12.613158 -516.18448 0 61600 -516.18448 -516.18448 -0.083439318 -0.046496921 -0.080994934 -0.1228261 -516.18448 0 61700 -516.18448 -516.18448 0.0031214079 0.0057635249 0.0070015655 -0.0034008668 -516.18448 0 61800 -516.18448 -516.18448 -7.7420916e-05 -0.00046358257 0.00033766159 -0.00010634177 -516.18448 0 61900 -516.18448 -516.18448 4.0319671e-07 3.4298403e-07 5.9160472e-07 2.7500137e-07 -516.18448 0 61909 -516.18448 -516.18448 -6.1154095e-08 1.6487001e-07 -1.036788e-07 -2.4465349e-07 -516.18448 0 Loop time of 1.058 on 1 procs for 486 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 = -516.184238638 -516.184481237 -516.184481237 Force two-norm initial, final = 0.606766 5.58454e-10 Force max component initial, final = 0.417163 1.93205e-10 Final line search alpha, max atom move = 1 1.93205e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98999 | 0.98999 | 0.98999 | 0.0 | 93.57 Neigh | 0.0041544 | 0.0041544 | 0.0041544 | 0.0 | 0.39 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 1.41 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.05 Other | | 0.0483 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 61909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61909 -516.16622 -516.16622 84.389698 16.064711 0.3012681 236.80312 -516.16622 0 62000 -516.16639 -516.16639 -2.8080235 -1.2384262 -4.2840066 -2.9016378 -516.16639 0 62100 -516.16639 -516.16639 0.46960311 0.60525068 3.0048581 -2.2012994 -516.16639 0 62200 -516.16639 -516.16639 0.27316862 0.31483867 0.53291305 -0.02824587 -516.16639 0 62300 -516.16639 -516.16639 -1.1937628e-05 4.2469274e-05 0.00017074395 -0.00024902611 -516.16639 0 62353 -516.16639 -516.16639 -0.00040625985 -0.00050535452 -0.0004319764 -0.00028144865 -516.16639 0 Loop time of 0.619473 on 1 procs for 444 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 = -516.166215281 -516.166388394 -516.166388394 Force two-norm initial, final = 0.197867 5.71108e-07 Force max component initial, final = 0.186993 3.99078e-07 Final line search alpha, max atom move = 1 3.99078e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48791 | 0.48791 | 0.48791 | 0.0 | 78.76 Neigh | 0.040941 | 0.040941 | 0.040941 | 0.0 | 6.61 Comm | 0.02776 | 0.02776 | 0.02776 | 0.0 | 4.48 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.08 Other | | 0.06228 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 62353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62353 -516.14316 -516.14316 104.99963 -523.29221 536.10584 302.18527 -516.14316 0 62400 -516.14354 -516.14354 1.423322 -7.2660871 -19.876907 31.41296 -516.14354 0 62500 -516.14355 -516.14355 0.42175313 1.3159274 -0.19658767 0.14591969 -516.14355 0 62600 -516.14355 -516.14355 0.73123635 1.215935 1.6807573 -0.70298329 -516.14355 0 62700 -516.14355 -516.14355 0.042471571 0.046243745 0.029867229 0.051303739 -516.14355 0 62800 -516.14355 -516.14355 0.0001413206 -0.00081010493 0.00055853328 0.00067553345 -516.14355 0 62900 -516.14355 -516.14355 7.0508864e-06 8.6084427e-06 4.1716067e-06 8.3726099e-06 -516.14355 0 62972 -516.14355 -516.14355 -1.1139937e-08 1.6393673e-08 2.2457198e-08 -7.2270682e-08 -516.14355 0 Loop time of 0.974287 on 1 procs for 619 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 = -516.143158831 -516.143545445 -516.143545445 Force two-norm initial, final = 0.643049 7.3713e-11 Force max component initial, final = 0.423358 5.70694e-11 Final line search alpha, max atom move = 1 5.70694e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8489 | 0.8489 | 0.8489 | 0.0 | 87.13 Neigh | 0.015816 | 0.015816 | 0.015816 | 0.0 | 1.62 Comm | 0.037791 | 0.037791 | 0.037791 | 0.0 | 3.88 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.07 Other | | 0.07099 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 62972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62972 -516.09607 -516.09607 226.85654 -476.45225 532.00541 625.01645 -516.09607 0 63000 -516.09722 -516.09722 -40.580041 -47.65013 -120.18052 46.090525 -516.09722 0 63100 -516.09732 -516.09732 2.698736 -17.689992 16.771116 9.0150832 -516.09732 0 63200 -516.09732 -516.09732 2.2765044 3.1548185 2.6785178 0.99617684 -516.09732 0 63300 -516.09732 -516.09732 0.010470503 0.00285301 -0.017946727 0.046505225 -516.09732 0 63400 -516.09732 -516.09732 8.7755834e-05 0.0025625394 -0.0017194781 -0.00057979371 -516.09732 0 63500 -516.09732 -516.09732 4.2395516e-06 4.4617081e-06 3.5656601e-06 4.6912866e-06 -516.09732 0 63600 -516.09732 -516.09732 -9.7188877e-07 -5.6300654e-07 -1.3242796e-06 -1.0283802e-06 -516.09732 0 63645 -516.09732 -516.09732 -2.1132904e-08 9.6105505e-09 3.5781072e-08 -1.0879034e-07 -516.09732 0 Loop time of 1.451 on 1 procs for 673 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 = -516.096072011 -516.097322821 -516.097322821 Force two-norm initial, final = 0.767665 9.332e-11 Force max component initial, final = 0.493599 8.59102e-11 Final line search alpha, max atom move = 1 8.59102e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1954 | 1.1954 | 1.1954 | 0.0 | 82.39 Neigh | 0.038043 | 0.038043 | 0.038043 | 0.0 | 2.62 Comm | 0.059144 | 0.059144 | 0.059144 | 0.0 | 4.08 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.05 Other | | 0.1575 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 63645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63645 -516.03775 -516.03775 304.08583 -384.20955 492.43673 804.03031 -516.03775 0 63700 -516.03964 -516.03964 -7.6797588 -56.04774 4.9934771 28.014986 -516.03964 0 63800 -516.03969 -516.03969 -0.56418027 -0.085358775 -2.2187093 0.61152728 -516.03969 0 63900 -516.03969 -516.03969 -0.71610327 -0.8012102 -0.19511727 -1.1519823 -516.03969 0 64000 -516.03969 -516.03969 -0.65340949 -0.73290151 -0.78094239 -0.44638457 -516.03969 0 64100 -516.03969 -516.03969 0.0042477559 -0.0039330545 0.0012758358 0.015400486 -516.03969 0 64200 -516.03969 -516.03969 -0.00030867177 -0.00028679015 -0.00023462737 -0.00040459779 -516.03969 0 64300 -516.03969 -516.03969 2.822834e-06 1.9636693e-06 4.6941706e-06 1.8106621e-06 -516.03969 0 64400 -516.03969 -516.03969 1.0024215e-07 -6.102604e-08 -3.0760904e-08 3.925134e-07 -516.03969 0 64417 -516.03969 -516.03969 1.7301201e-07 2.2518463e-07 5.3138971e-08 2.4071242e-07 -516.03969 0 Loop time of 1.68522 on 1 procs for 772 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 = -516.03775215 -516.039689771 -516.039689771 Force two-norm initial, final = 0.831341 2.69087e-10 Force max component initial, final = 0.635053 1.90111e-10 Final line search alpha, max atom move = 1 1.90111e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3949 | 1.3949 | 1.3949 | 0.0 | 82.77 Neigh | 0.10354 | 0.10354 | 0.10354 | 0.0 | 6.14 Comm | 0.037081 | 0.037081 | 0.037081 | 0.0 | 2.20 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.05 Other | | 0.1487 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 64417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64417 -515.97906 -515.97906 342.47575 -256.3774 428.87236 854.93228 -515.97906 0 64500 -515.98116 -515.98116 -2.3265605 3.1110056 -16.644068 6.5533812 -515.98116 0 64600 -515.98117 -515.98117 1.704742 3.6527814 0.90250936 0.55893519 -515.98117 0 64700 -515.98117 -515.98117 0.29283881 0.66290244 0.45673054 -0.24111656 -515.98117 0 64800 -515.98117 -515.98117 0.26702311 0.28948189 0.084052826 0.42753463 -515.98117 0 64900 -515.98117 -515.98117 -0.024481893 -0.12825406 0.067501719 -0.01269334 -515.98117 0 65000 -515.98117 -515.98117 -0.012551414 -0.0069606974 -0.018907018 -0.011786527 -515.98117 0 65100 -515.98117 -515.98117 -0.00021685818 -0.00029073974 -0.00010249858 -0.00025733622 -515.98117 0 65134 -515.98117 -515.98117 0.00040976333 0.00063319158 0.00018305225 0.00041304616 -515.98117 0 Loop time of 1.54726 on 1 procs for 717 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 = -515.979058023 -515.981168296 -515.981168296 Force two-norm initial, final = 0.812658 6.26576e-07 Force max component initial, final = 0.675375 5.00372e-07 Final line search alpha, max atom move = 1 5.00372e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2696 | 1.2696 | 1.2696 | 0.0 | 82.06 Neigh | 0.11151 | 0.11151 | 0.11151 | 0.0 | 7.21 Comm | 0.047766 | 0.047766 | 0.047766 | 0.0 | 3.09 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.05 Other | | 0.1174 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 65134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65134 -515.9281 -515.9281 353.49956 -100.46247 352.45308 808.50807 -515.9281 0 65200 -515.9299 -515.9299 16.840275 21.433887 17.97997 11.106968 -515.9299 0 65300 -515.92993 -515.92993 5.0834337 6.0906292 -1.3990269 10.558699 -515.92993 0 65400 -515.92993 -515.92993 -0.087183641 -0.40505145 1.3210136 -1.177513 -515.92993 0 65500 -515.92993 -515.92993 0.040025218 0.027696315 0.022928095 0.069451245 -515.92993 0 65600 -515.92993 -515.92993 0.012426761 -0.01272177 0.0069861261 0.043015925 -515.92993 0 65700 -515.92993 -515.92993 0.00051400581 0.0016516464 -0.0010783022 0.00096867319 -515.92993 0 65800 -515.92993 -515.92993 -0.00014232093 -0.00060936962 -0.00028557059 0.00046797742 -515.92993 0 65900 -515.92993 -515.92993 -2.4354632e-08 -1.8093625e-07 -3.8292724e-07 4.9079959e-07 -515.92993 0 65973 -515.92993 -515.92993 3.2914498e-09 1.8929825e-08 9.5157623e-09 -1.8571238e-08 -515.92993 0 Loop time of 1.82657 on 1 procs for 839 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 = -515.928102195 -515.929931886 -515.929931886 Force two-norm initial, final = 0.730164 2.63228e-11 Force max component initial, final = 0.638829 1.49611e-11 Final line search alpha, max atom move = 1 1.49611e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4855 | 1.4855 | 1.4855 | 0.0 | 81.33 Neigh | 0.055902 | 0.055902 | 0.055902 | 0.0 | 3.06 Comm | 0.089357 | 0.089357 | 0.089357 | 0.0 | 4.89 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.05 Other | | 0.1947 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 65973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65973 -515.89045 -515.89045 322.83599 20.771653 265.3 682.43632 -515.89045 0 66000 -515.89162 -515.89162 19.153454 14.294694 61.969503 -18.803835 -515.89162 0 66100 -515.8917 -515.8917 -0.55127957 -1.6956462 -0.76692292 0.8087304 -515.8917 0 66200 -515.8917 -515.8917 -2.1558904 0.5993122 -3.174276 -3.8927073 -515.8917 0 66300 -515.8917 -515.8917 0.12570134 2.6887632 -0.48742038 -1.8242388 -515.8917 0 66400 -515.8917 -515.8917 -0.31155393 -0.36251149 -0.37954393 -0.19260638 -515.8917 0 66500 -515.8917 -515.8917 -0.043422475 -0.05934452 -0.050544066 -0.020378841 -515.8917 0 66529 -515.8917 -515.8917 0.019240526 -0.029416524 0.041037053 0.04610105 -515.8917 0 Loop time of 1.175 on 1 procs for 556 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 = -515.890453517 -515.891704464 -515.891704464 Force two-norm initial, final = 0.601785 8.10079e-05 Force max component initial, final = 0.539329 3.64336e-05 Final line search alpha, max atom move = 1 3.64336e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0166 | 1.0166 | 1.0166 | 0.0 | 86.52 Neigh | 0.041862 | 0.041862 | 0.041862 | 0.0 | 3.56 Comm | 0.048772 | 0.048772 | 0.048772 | 0.0 | 4.15 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0081635 | 0.0081635 | 0.0081635 | 0.0 | 0.69 Other | | 0.05946 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 66529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66529 -515.86649 -515.86649 175.54386 -89.38916 157.48886 458.53188 -515.86649 0 66600 -515.86699 -515.86699 5.7486842 10.871771 0.14559566 6.2286853 -515.86699 0 66700 -515.867 -515.867 0.093280855 1.0182479 -0.98998505 0.25157973 -515.867 0 66800 -515.867 -515.867 -0.020638735 -0.023733862 -0.018409394 -0.019772949 -515.867 0 66882 -515.867 -515.867 1.0987697e-05 -0.0009514448 -0.0025207906 0.0035051985 -515.867 0 Loop time of 0.788846 on 1 procs for 353 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 = -515.866485814 -515.866998197 -515.866998197 Force two-norm initial, final = 0.40243 3.70834e-06 Force max component initial, final = 0.362448 2.7706e-06 Final line search alpha, max atom move = 1 2.7706e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59391 | 0.59391 | 0.59391 | 0.0 | 75.29 Neigh | 0.093196 | 0.093196 | 0.093196 | 0.0 | 11.81 Comm | 0.045242 | 0.045242 | 0.045242 | 0.0 | 5.74 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.05 Other | | 0.05606 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 66882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66882 -515.85426 -515.85426 91.483696 -51.966149 67.843514 258.57372 -515.85426 0 66900 -515.85437 -515.85437 15.475966 39.800154 -8.7435844 15.371328 -515.85437 0 67000 -515.85439 -515.85439 1.3922979 0.2173789 1.9726316 1.9868831 -515.85439 0 67100 -515.85439 -515.85439 0.032901621 0.034251573 0.010718296 0.053734993 -515.85439 0 67200 -515.85439 -515.85439 -0.025325546 -0.016256018 -0.026998962 -0.032721659 -515.85439 0 67300 -515.85439 -515.85439 0.010368448 0.014595961 0.0060102423 0.010499141 -515.85439 0 67339 -515.85439 -515.85439 8.0873097e-05 4.4871116e-05 9.6295928e-05 0.00010145225 -515.85439 0 Loop time of 0.96652 on 1 procs for 457 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 = -515.854260911 -515.854388196 -515.854388196 Force two-norm initial, final = 0.219714 1.27043e-07 Force max component initial, final = 0.204412 8.01998e-08 Final line search alpha, max atom move = 1 8.01998e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83152 | 0.83152 | 0.83152 | 0.0 | 86.03 Neigh | 0.014263 | 0.014263 | 0.014263 | 0.0 | 1.48 Comm | 0.038978 | 0.038978 | 0.038978 | 0.0 | 4.03 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.05 Other | | 0.08114 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 67339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67339 -515.85421 -515.85421 34.217486 44.725861 -14.370465 72.297063 -515.85421 0 67400 -515.85421 -515.85421 0.18916303 -0.84699574 1.8037315 -0.38924669 -515.85421 0 67500 -515.85421 -515.85421 0.034575567 -0.033937275 0.072264731 0.065399245 -515.85421 0 67600 -515.85421 -515.85421 0.01510415 -0.00014595068 0.014975213 0.030483189 -515.85421 0 67700 -515.85421 -515.85421 0.00039362246 0.00036771789 0.00047411854 0.00033903094 -515.85421 0 67800 -515.85421 -515.85421 3.0686076e-10 -8.2750402e-08 2.0347889e-08 6.3323095e-08 -515.85421 0 67857 -515.85421 -515.85421 -5.582339e-08 -3.8189898e-07 5.1048008e-07 -2.9605127e-07 -515.85421 0 Loop time of 1.09894 on 1 procs for 518 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 = -515.854205677 -515.854214943 -515.854214943 Force two-norm initial, final = 0.0697167 5.6093e-10 Force max component initial, final = 0.0571568 4.03591e-10 Final line search alpha, max atom move = 1 4.03591e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92872 | 0.92872 | 0.92872 | 0.0 | 84.51 Neigh | 0.011099 | 0.011099 | 0.011099 | 0.0 | 1.01 Comm | 0.048011 | 0.048011 | 0.048011 | 0.0 | 4.37 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.05 Other | | 0.1104 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67857 -515.86592 -515.86592 -21.503445 133.27649 -94.055501 -103.73132 -515.86592 0 67900 -515.86605 -515.86605 1.1044064 -1.5932437 3.9165294 0.98993367 -515.86605 0 68000 -515.86605 -515.86605 1.5042038 0.15184917 2.4908243 1.8699379 -515.86605 0 68100 -515.86605 -515.86605 -0.015893967 0.16347682 -0.89319891 0.68204019 -515.86605 0 68200 -515.86605 -515.86605 -1.0784822 -1.5277033 -0.52514223 -1.1826011 -515.86605 0 68300 -515.86605 -515.86605 0.002829394 0.004139475 -0.002008478 0.0063571851 -515.86605 0 68400 -515.86605 -515.86605 0.0003469886 -0.00093391483 0.0023692349 -0.00039435427 -515.86605 0 68500 -515.86605 -515.86605 0.00010007939 0.00020698989 0.00011470272 -2.145442e-05 -515.86605 0 68600 -515.86605 -515.86605 -6.304939e-06 -6.1644667e-06 -6.4444669e-06 -6.3058833e-06 -515.86605 0 68667 -515.86605 -515.86605 2.9032156e-09 2.7752185e-09 9.781726e-09 -3.8472978e-09 -515.86605 0 Loop time of 1.70488 on 1 procs for 810 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 = -515.865920108 -515.866048007 -515.866048007 Force two-norm initial, final = 0.16517 2.81347e-11 Force max component initial, final = 0.105368 7.7335e-12 Final line search alpha, max atom move = 1 7.7335e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4786 | 1.4786 | 1.4786 | 0.0 | 86.73 Neigh | 0.018259 | 0.018259 | 0.018259 | 0.0 | 1.07 Comm | 0.053916 | 0.053916 | 0.053916 | 0.0 | 3.16 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.05 Other | | 0.153 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 68667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68667 -515.8899 -515.8899 -165.81049 3.105242 -188.64574 -311.89096 -515.8899 0 68700 -515.89045 -515.89045 32.991089 39.641584 58.618442 0.71324168 -515.89045 0 68800 -515.89047 -515.89047 -0.64397831 -1.7473317 -0.9484247 0.7638215 -515.89047 0 68900 -515.89047 -515.89047 -0.18397013 -0.72301987 0.037101548 0.13400794 -515.89047 0 69000 -515.89047 -515.89047 0.037536024 0.037304387 0.00031960628 0.074984078 -515.89047 0 69100 -515.89047 -515.89047 -0.0002752093 -0.00070953128 -0.00071620653 0.00060010989 -515.89047 0 69176 -515.89047 -515.89047 -2.2088992e-06 -2.4143424e-06 -2.2998349e-06 -1.9125202e-06 -515.89047 0 Loop time of 1.10085 on 1 procs for 509 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 = -515.889903891 -515.890471663 -515.890471663 Force two-norm initial, final = 0.313124 3.13949e-09 Force max component initial, final = 0.246575 1.90852e-09 Final line search alpha, max atom move = 1 1.90852e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9307 | 0.9307 | 0.9307 | 0.0 | 84.54 Neigh | 0.056214 | 0.056214 | 0.056214 | 0.0 | 5.11 Comm | 0.034788 | 0.034788 | 0.034788 | 0.0 | 3.16 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.05 Other | | 0.0785 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 69176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69176 -515.92722 -515.92722 -218.23291 50.94843 -268.05812 -437.58904 -515.92722 0 69200 -515.92818 -515.92818 24.578756 7.0281951 39.607752 27.100322 -515.92818 0 69300 -515.92826 -515.92826 -1.8658655 -2.1770957 -1.3466674 -2.0738333 -515.92826 0 69400 -515.92826 -515.92826 -1.9137647 -1.3685735 -3.6686379 -0.70408267 -515.92826 0 69500 -515.92826 -515.92826 -1.2256609 -0.33610802 -1.0149901 -2.3258847 -515.92826 0 69600 -515.92826 -515.92826 0.012908194 -0.0074503681 -0.037413906 0.083588855 -515.92826 0 69636 -515.92826 -515.92826 0.046021933 0.13075668 0.010437821 -0.0031286997 -515.92826 0 Loop time of 1.07625 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 = -515.927220297 -515.928261407 -515.928261407 Force two-norm initial, final = 0.438531 0.000108085 Force max component initial, final = 0.345911 0.000103343 Final line search alpha, max atom move = 1 0.000103343 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92426 | 0.92426 | 0.92426 | 0.0 | 85.88 Neigh | 0.025524 | 0.025524 | 0.025524 | 0.0 | 2.37 Comm | 0.024955 | 0.024955 | 0.024955 | 0.0 | 2.32 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.05 Other | | 0.1009 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69636 -515.97374 -515.97374 -212.26519 207.61717 -340.09423 -504.31851 -515.97374 0 69700 -515.97509 -515.97509 23.373754 47.375023 -32.603333 55.34957 -515.97509 0 69800 -515.97511 -515.97511 -0.30788105 -0.16008833 -1.0343814 0.27082657 -515.97511 0 69900 -515.97511 -515.97511 1.129646 2.2422227 0.46921017 0.67750503 -515.97511 0 70000 -515.97511 -515.97511 -0.06660932 -0.18983342 0.017111403 -0.027105948 -515.97511 0 70100 -515.97511 -515.97511 0.0012287975 -0.0099045755 -0.0065179618 0.02010893 -515.97511 0 70200 -515.97511 -515.97511 1.1532862e-05 -0.00044308112 -0.00032692467 0.00080460438 -515.97511 0 70300 -515.97511 -515.97511 -1.3954945e-06 -6.9398112e-05 -5.8506678e-05 0.00012371831 -515.97511 0 70400 -515.97511 -515.97511 1.5166343e-07 2.561554e-07 3.5016345e-07 -1.5132856e-07 -515.97511 0 70450 -515.97511 -515.97511 2.833323e-09 9.2909357e-09 1.0313119e-08 -1.1104086e-08 -515.97511 0 Loop time of 1.76668 on 1 procs for 814 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 = -515.97374467 -515.975114332 -515.975114332 Force two-norm initial, final = 0.538875 3.25808e-11 Force max component initial, final = 0.3986 8.77658e-12 Final line search alpha, max atom move = 1 8.77658e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5055 | 1.5055 | 1.5055 | 0.0 | 85.21 Neigh | 0.071347 | 0.071347 | 0.071347 | 0.0 | 4.04 Comm | 0.054875 | 0.054875 | 0.054875 | 0.0 | 3.11 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.05 Other | | 0.134 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 70450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70450 -516.0228 -516.0228 -166.16212 343.58423 -390.9852 -451.08539 -516.0228 0 70500 -516.02403 -516.02403 11.028201 27.446202 -0.23763843 5.8760384 -516.02403 0 70600 -516.02407 -516.02407 2.149318 0.46877552 7.38149 -1.4023114 -516.02407 0 70700 -516.02407 -516.02407 0.81199134 -2.9606036 5.4385398 -0.041962147 -516.02407 0 70800 -516.02407 -516.02407 0.48768075 1.6124764 -0.90804767 0.75861353 -516.02407 0 70900 -516.02407 -516.02407 0.00021185666 0.015509929 -0.020254437 0.0053800776 -516.02407 0 70959 -516.02407 -516.02407 0.00038531457 -0.0014423531 0.0016492914 0.00094900544 -516.02407 0 Loop time of 1.17339 on 1 procs for 509 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 = -516.022800845 -516.024073654 -516.024073654 Force two-norm initial, final = 0.571649 3.60762e-06 Force max component initial, final = 0.356469 1.30335e-06 Final line search alpha, max atom move = 1 1.30335e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93681 | 0.93681 | 0.93681 | 0.0 | 79.84 Neigh | 0.040139 | 0.040139 | 0.040139 | 0.0 | 3.42 Comm | 0.041208 | 0.041208 | 0.041208 | 0.0 | 3.51 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.05 Other | | 0.1545 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 70959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70959 -516.06539 -516.06539 -86.222265 455.46776 -426.2211 -287.91346 -516.06539 0 71000 -516.06616 -516.06616 -8.4013367 -14.098287 -13.538142 2.4324184 -516.06616 0 71100 -516.06618 -516.06618 4.1524977 0.068184218 5.4661277 6.9231811 -516.06618 0 71200 -516.06619 -516.06619 -1.2994289 -0.96831154 -0.50075712 -2.429218 -516.06619 0 71300 -516.06619 -516.06619 -0.28842012 -1.068053 0.25492405 -0.052131399 -516.06619 0 71400 -516.06619 -516.06619 0.019303685 0.11428073 -0.016255371 -0.040114306 -516.06619 0 71500 -516.06619 -516.06619 -0.00028076021 -0.0013022415 -0.0011854342 0.001645395 -516.06619 0 71592 -516.06619 -516.06619 0.00049053174 0.0013209046 0.00013263627 1.8054331e-05 -516.06619 0 Loop time of 1.43325 on 1 procs for 633 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 = -516.065386455 -516.06618576 -516.06618576 Force two-norm initial, final = 0.560849 1.35207e-06 Force max component initial, final = 0.359885 1.04339e-06 Final line search alpha, max atom move = 1 1.04339e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1975 | 1.1975 | 1.1975 | 0.0 | 83.55 Neigh | 0.062538 | 0.062538 | 0.062538 | 0.0 | 4.36 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 1.50 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.05 Other | | 0.1509 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 71592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71592 -516.09089 -516.09089 -34.507186 495.58942 -452.33419 -146.77678 -516.09089 0 71600 -516.09116 -516.09116 1.8792325 -15.342518 7.1622404 13.817975 -516.09116 0 71700 -516.09121 -516.09121 -0.92668589 0.81046664 0.88369703 -4.4742213 -516.09121 0 71800 -516.09121 -516.09121 -0.5486967 0.38039516 -1.1595676 -0.86691764 -516.09121 0 71900 -516.09121 -516.09121 -0.05105399 -0.54675441 -0.091025489 0.48461793 -516.09121 0 72000 -516.09121 -516.09121 -0.017714159 -0.041398862 -0.026967561 0.015223945 -516.09121 0 72100 -516.09121 -516.09121 0.00050167114 0.0026408542 -0.00068773641 -0.00044810433 -516.09121 0 72200 -516.09121 -516.09121 -1.4862881e-06 -4.7024353e-06 -5.0840878e-07 7.5197966e-07 -516.09121 0 72283 -516.09121 -516.09121 -1.5333587e-07 1.0147835e-06 -8.8618231e-07 -5.8860875e-07 -516.09121 0 Loop time of 1.14973 on 1 procs for 691 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 = -516.090888335 -516.091209476 -516.091209476 Force two-norm initial, final = 0.548733 1.31647e-09 Force max component initial, final = 0.391558 8.01537e-10 Final line search alpha, max atom move = 1 8.01537e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95314 | 0.95314 | 0.95314 | 0.0 | 82.90 Neigh | 0.082344 | 0.082344 | 0.082344 | 0.0 | 7.16 Comm | 0.03019 | 0.03019 | 0.03019 | 0.0 | 2.63 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.0080011 | 0.0080011 | 0.0080011 | 0.0 | 0.70 Other | | 0.07592 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 72283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72283 -516.08954 -516.08954 4.3391186 465.12394 -457.97764 5.8710515 -516.08954 0 72300 -516.08962 -516.08962 -0.20554973 0.79294513 -1.6460374 0.23644309 -516.08962 0 72400 -516.08962 -516.08962 -0.02202948 -0.027951554 -0.02947705 -0.0086598375 -516.08962 0 72500 -516.08962 -516.08962 3.3446806e-06 -1.2316796e-05 8.2504075e-06 1.410043e-05 -516.08962 0 72526 -516.08962 -516.08962 -0.00011408129 -0.00015853613 -1.9556694e-05 -0.00016415106 -516.08962 0 Loop time of 0.488121 on 1 procs for 243 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 = -516.089536911 -516.089622639 -516.089622639 Force two-norm initial, final = 0.515776 1.83255e-07 Force max component initial, final = 0.367475 1.29689e-07 Final line search alpha, max atom move = 1 1.29689e-07 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42171 | 0.42171 | 0.42171 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069056 | 0.0069056 | 0.0069056 | 0.0 | 1.41 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.05 Other | | 0.05918 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 72526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72526 -516.05312 -516.05312 46.294196 377.17548 -440.92293 202.63004 -516.05312 0 72600 -516.05365 -516.05365 -11.746743 -16.033566 6.1326493 -25.339313 -516.05365 0 72700 -516.05365 -516.05365 -0.16439281 -0.087621755 -0.00033534373 -0.40522134 -516.05365 0 72800 -516.05365 -516.05365 -0.10335166 -0.053794723 -0.11527786 -0.14098241 -516.05365 0 72900 -516.05365 -516.05365 0.00061955455 0.0043397015 0.014712205 -0.017193243 -516.05365 0 73000 -516.05365 -516.05365 -9.1415247e-06 0.00081200127 -0.00058843052 -0.00025099533 -516.05365 0 73018 -516.05365 -516.05365 -0.0040213677 -0.00046028147 -0.0022327133 -0.0093711084 -516.05365 0 Loop time of 0.859544 on 1 procs for 492 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 = -516.053121205 -516.053653175 -516.053653175 Force two-norm initial, final = 0.500195 7.63455e-06 Force max component initial, final = 0.348356 7.40344e-06 Final line search alpha, max atom move = 1 7.40344e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77667 | 0.77667 | 0.77667 | 0.0 | 90.36 Neigh | 0.024092 | 0.024092 | 0.024092 | 0.0 | 2.80 Comm | 0.014306 | 0.014306 | 0.014306 | 0.0 | 1.66 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.06 Other | | 0.04389 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 73018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73018 -515.97828 -515.97828 248.17793 337.02626 -366.78917 774.29671 -515.97828 0 73100 -515.98109 -515.98109 16.489206 -22.693483 -5.4512824 77.612382 -515.98109 0 73200 -515.98111 -515.98111 -2.017078 -5.2223202 1.9525037 -2.7814174 -515.98111 0 73300 -515.98111 -515.98111 -0.78020217 0.17885452 -0.30484715 -2.2146139 -515.98111 0 73400 -515.98111 -515.98111 0.069730994 0.062615197 0.019676471 0.12690131 -515.98111 0 73500 -515.98111 -515.98111 -0.00020164617 -0.0021999367 0.0006983631 0.00089663508 -515.98111 0 73600 -515.98111 -515.98111 -2.8559823e-05 -1.9535682e-05 -3.634912e-05 -2.9794666e-05 -515.98111 0 73647 -515.98111 -515.98111 2.2050704e-07 -5.3163486e-06 2.6472986e-06 3.3305711e-06 -515.98111 0 Loop time of 0.914151 on 1 procs for 629 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 = -515.978277392 -515.981113693 -515.981113693 Force two-norm initial, final = 0.774866 5.5756e-09 Force max component initial, final = 0.611767 4.20087e-09 Final line search alpha, max atom move = 1 4.20087e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76503 | 0.76503 | 0.76503 | 0.0 | 83.69 Neigh | 0.038053 | 0.038053 | 0.038053 | 0.0 | 4.16 Comm | 0.021112 | 0.021112 | 0.021112 | 0.0 | 2.31 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.07 Other | | 0.08918 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 73647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73647 -515.87061 -515.87061 440.41001 266.46911 -266.54904 1321.31 -515.87061 0 73700 -515.87706 -515.87706 9.6032493 -22.006112 -28.633958 79.449818 -515.87706 0 73800 -515.8773 -515.8773 7.4137231 15.612228 4.143595 2.4853459 -515.8773 0 73900 -515.8773 -515.8773 -2.6618334 -6.0630062 -3.0106546 1.0881605 -515.8773 0 74000 -515.8773 -515.8773 0.33872524 0.74252251 -1.3360214 1.6096747 -515.8773 0 74055 -515.8773 -515.8773 -0.015327745 -0.014916787 -0.01630749 -0.014758959 -515.8773 0 Loop time of 0.677019 on 1 procs for 408 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 = -515.870611499 -515.877299309 -515.877299309 Force two-norm initial, final = 1.15842 2.84892e-05 Force max component initial, final = 1.04415 1.28923e-05 Final line search alpha, max atom move = 1 1.28923e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5519 | 0.5519 | 0.5519 | 0.0 | 81.52 Neigh | 0.050334 | 0.050334 | 0.050334 | 0.0 | 7.43 Comm | 0.016243 | 0.016243 | 0.016243 | 0.0 | 2.40 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.07 Other | | 0.058 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 74055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74055 -515.74266 -515.74266 577.47346 188.77871 -169.14837 1712.79 -515.74266 0 74100 -515.7522 -515.7522 36.535251 86.066464 -18.081237 41.620527 -515.7522 0 74200 -515.75269 -515.75269 12.497618 7.0124423 10.488301 19.992111 -515.75269 0 74300 -515.75269 -515.75269 -0.26393678 2.1210331 -0.054825135 -2.8580183 -515.75269 0 74400 -515.75269 -515.75269 -0.15480521 1.4136263 -0.11998537 -1.7580566 -515.75269 0 74500 -515.75269 -515.75269 0.17983268 -0.13311956 0.21827798 0.45433962 -515.75269 0 74549 -515.75269 -515.75269 0.032377547 0.011889145 0.037552074 0.047691423 -515.75269 0 Loop time of 1.19659 on 1 procs for 494 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 = -515.742656167 -515.752693326 -515.752693326 Force two-norm initial, final = 1.4583 4.92415e-05 Force max component initial, final = 1.35394 3.76944e-05 Final line search alpha, max atom move = 1 3.76944e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96646 | 0.96646 | 0.96646 | 0.0 | 80.77 Neigh | 0.086952 | 0.086952 | 0.086952 | 0.0 | 7.27 Comm | 0.034296 | 0.034296 | 0.034296 | 0.0 | 2.87 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.05 Other | | 0.1082 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 74549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74549 -515.60685 -515.60685 681.26147 131.92256 -69.22877 1981.0906 -515.60685 0 74600 -515.61911 -515.61911 21.838066 27.421195 24.29766 13.795343 -515.61911 0 74700 -515.61947 -515.61947 7.732325 12.856353 -2.0641558 12.404778 -515.61947 0 74800 -515.61948 -515.61948 0.61409584 0.64949775 1.0068922 0.18589756 -515.61948 0 74900 -515.61948 -515.61948 0.099950475 0.075561293 0.1272238 0.097066335 -515.61948 0 75000 -515.61948 -515.61948 0.00098034 -0.00023053341 0.0032578806 -8.6327213e-05 -515.61948 0 75007 -515.61948 -515.61948 -0.0060540462 -0.0070625343 -0.0062785989 -0.0048210053 -515.61948 0 Loop time of 0.500196 on 1 procs for 458 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 = -515.606847053 -515.619476413 -515.619476413 Force two-norm initial, final = 1.66882 9.31449e-06 Force max component initial, final = 1.56665 5.58833e-06 Final line search alpha, max atom move = 1 5.58833e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40876 | 0.40876 | 0.40876 | 0.0 | 81.72 Neigh | 0.025432 | 0.025432 | 0.025432 | 0.0 | 5.08 Comm | 0.021015 | 0.021015 | 0.021015 | 0.0 | 4.20 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.09 Other | | 0.04446 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 75007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75007 -515.47491 -515.47491 683.24491 22.297102 -30.099549 2057.5372 -515.47491 0 75100 -515.48795 -515.48795 1.6595941 10.140978 20.61715 -25.779346 -515.48795 0 75200 -515.48798 -515.48798 -8.9222663 -12.196216 -4.1753785 -10.395204 -515.48798 0 75300 -515.48798 -515.48798 -0.02559668 -0.025107527 -0.13544242 0.083759907 -515.48798 0 75400 -515.48798 -515.48798 0.15747608 0.15815938 0.12205041 0.19221845 -515.48798 0 75478 -515.48798 -515.48798 0.1382277 0.067032134 0.2252498 0.12240117 -515.48798 0 Loop time of 0.53376 on 1 procs for 471 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 = -515.474906063 -515.487984545 -515.487984545 Force two-norm initial, final = 1.72527 0.000212898 Force max component initial, final = 1.62787 0.000178295 Final line search alpha, max atom move = 1 0.000178295 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43195 | 0.43195 | 0.43195 | 0.0 | 80.93 Neigh | 0.042144 | 0.042144 | 0.042144 | 0.0 | 7.90 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 2.78 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.08 Other | | 0.04428 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 75478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75478 -515.352 -515.352 651.85565 -56.871033 1.3355671 2011.1024 -515.352 0 75500 -515.36279 -515.36279 243.77502 600.14316 68.873135 62.308772 -515.36279 0 75600 -515.36414 -515.36414 10.361847 -7.6642007 22.022934 16.726808 -515.36414 0 75700 -515.36415 -515.36415 -0.95789852 -2.3989106 -2.0469889 1.572204 -515.36415 0 75800 -515.36416 -515.36416 -0.069877573 0.42948481 -0.64712631 0.0080087819 -515.36416 0 75900 -515.36416 -515.36416 0.19334989 0.038100436 0.2481028 0.29384643 -515.36416 0 76000 -515.36416 -515.36416 0.040400232 0.033643279 0.035295648 0.052261769 -515.36416 0 76080 -515.36416 -515.36416 0.00031126505 0.0010702422 -0.00042162654 0.0002851795 -515.36416 0 Loop time of 0.781368 on 1 procs for 602 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 = -515.352001877 -515.364155133 -515.364155133 Force two-norm initial, final = 1.68394 9.41822e-07 Force max component initial, final = 1.59191 8.47691e-07 Final line search alpha, max atom move = 1 8.47691e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65381 | 0.65381 | 0.65381 | 0.0 | 83.68 Neigh | 0.029275 | 0.029275 | 0.029275 | 0.0 | 3.75 Comm | 0.030815 | 0.030815 | 0.030815 | 0.0 | 3.94 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.0668 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76080 -515.24041 -515.24041 576.92323 -142.52534 9.5417166 1863.7533 -515.24041 0 76100 -515.24948 -515.24948 54.090117 67.282402 24.742873 70.245077 -515.24948 0 76200 -515.2507 -515.2507 -14.270403 -5.6453088 -16.541376 -20.624524 -515.2507 0 76300 -515.25073 -515.25073 -5.8058756 -3.0170801 -5.79516 -8.6053868 -515.25073 0 76400 -515.25073 -515.25073 -0.52022201 0.11002541 -0.9413623 -0.72932913 -515.25073 0 76500 -515.25073 -515.25073 -0.0075680254 -0.0092137959 -0.02290331 0.0094130297 -515.25073 0 76600 -515.25073 -515.25073 -0.00050939294 -1.6197568e-05 0.0010519131 -0.0025638944 -515.25073 0 76647 -515.25073 -515.25073 0.00016375672 0.00054081012 0.00022654399 -0.00027608396 -515.25073 0 Loop time of 0.818004 on 1 procs for 567 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 = -515.240411955 -515.250726647 -515.250726647 Force two-norm initial, final = 1.56236 5.21521e-07 Force max component initial, final = 1.47598 4.28541e-07 Final line search alpha, max atom move = 1 4.28541e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64591 | 0.64591 | 0.64591 | 0.0 | 78.96 Neigh | 0.10166 | 0.10166 | 0.10166 | 0.0 | 12.43 Comm | 0.019191 | 0.019191 | 0.019191 | 0.0 | 2.35 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.07 Other | | 0.05053 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76647 -515.14186 -515.14186 532.39638 -133.60682 41.879498 1688.9165 -515.14186 0 76700 -515.14989 -515.14989 -19.542685 -51.88152 -2.1240973 -4.6224377 -515.14989 0 76800 -515.15028 -515.15028 5.414253 17.993487 -0.17768673 -1.5730417 -515.15028 0 76900 -515.15028 -515.15028 -0.96051339 -0.70272093 -3.6699274 1.4911082 -515.15028 0 77000 -515.15028 -515.15028 -0.00042058965 0.068711786 -0.15633798 0.08636443 -515.15028 0 77100 -515.15028 -515.15028 -6.0566938e-05 0.0020087573 -0.00049349925 -0.0016969589 -515.15028 0 77200 -515.15028 -515.15028 1.0758661e-08 -3.5969642e-07 -6.4352121e-07 1.0354936e-06 -515.15028 0 77300 -515.15028 -515.15028 3.0507516e-09 1.0542903e-08 7.9084932e-10 -2.1814977e-09 -515.15028 0 77331 -515.15028 -515.15028 9.2446093e-10 -6.0213207e-10 6.5595023e-09 -3.1839875e-09 -515.15028 0 Loop time of 0.829567 on 1 procs for 684 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 = -515.141857906 -515.150284185 -515.150284185 Force two-norm initial, final = 1.41514 8.10194e-12 Force max component initial, final = 1.33811 5.19894e-12 Final line search alpha, max atom move = 1 5.19894e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63375 | 0.63375 | 0.63375 | 0.0 | 76.40 Neigh | 0.07807 | 0.07807 | 0.07807 | 0.0 | 9.41 Comm | 0.04211 | 0.04211 | 0.04211 | 0.0 | 5.08 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.08 Other | | 0.07482 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77331 -515.05801 -515.05801 481.12097 -104.6295 68.539936 1479.4525 -515.05801 0 77400 -515.06442 -515.06442 -25.27578 -35.860189 -12.812497 -27.154653 -515.06442 0 77500 -515.0645 -515.0645 -2.3563477 -3.6328956 -1.6041353 -1.8320124 -515.0645 0 77600 -515.0645 -515.0645 -1.278341 -1.0443604 -1.0312732 -1.7593894 -515.0645 0 77700 -515.0645 -515.0645 -1.1993435 3.1367147 -3.1093983 -3.625347 -515.0645 0 77800 -515.0645 -515.0645 0.0013619669 0.074193153 -0.0095712929 -0.060535959 -515.0645 0 77900 -515.0645 -515.0645 0.00058320678 0.0079403386 -0.003554257 -0.0026364614 -515.0645 0 78000 -515.0645 -515.0645 7.9504271e-05 9.5718698e-05 0.00018379249 -4.0998372e-05 -515.0645 0 78100 -515.0645 -515.0645 7.3957561e-06 7.1072639e-06 7.5546834e-06 7.525321e-06 -515.0645 0 78118 -515.0645 -515.0645 1.5360771e-08 3.2554261e-08 6.5725634e-09 6.9554868e-09 -515.0645 0 Loop time of 0.935409 on 1 procs for 787 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 = -515.058013637 -515.064497494 -515.064497494 Force two-norm initial, final = 1.23892 8.78601e-11 Force max component initial, final = 1.17265 2.58156e-11 Final line search alpha, max atom move = 1 2.58156e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78887 | 0.78887 | 0.78887 | 0.0 | 84.33 Neigh | 0.035818 | 0.035818 | 0.035818 | 0.0 | 3.83 Comm | 0.040259 | 0.040259 | 0.040259 | 0.0 | 4.30 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.08 Other | | 0.06955 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 78118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78118 -514.9894 -514.9894 406.78742 -67.747742 49.726056 1238.3839 -514.9894 0 78200 -514.99392 -514.99392 26.853256 18.960834 37.715577 23.883359 -514.99392 0 78300 -514.99396 -514.99396 -0.13102693 -1.1886314 1.3016659 -0.50611531 -514.99396 0 78400 -514.99396 -514.99396 2.0700811 3.8474312 1.7553535 0.6074585 -514.99396 0 78500 -514.99396 -514.99396 -0.055430764 -0.13112186 -0.019315129 -0.015855305 -514.99396 0 78600 -514.99396 -514.99396 -0.0020900118 -0.00087003627 -0.0017736545 -0.0036263446 -514.99396 0 78700 -514.99396 -514.99396 -0.0052471854 -0.0028967849 -0.0064101092 -0.006434662 -514.99396 0 78701 -514.99396 -514.99396 0.00049177635 0.0025584625 -5.0897526e-05 -0.0010322359 -514.99396 0 Loop time of 0.637632 on 1 procs for 583 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 = -514.989404608 -514.993961726 -514.993961726 Force two-norm initial, final = 1.03541 2.27618e-06 Force max component initial, final = 0.981954 2.02947e-06 Final line search alpha, max atom move = 1 2.02947e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53388 | 0.53388 | 0.53388 | 0.0 | 83.73 Neigh | 0.027253 | 0.027253 | 0.027253 | 0.0 | 4.27 Comm | 0.020561 | 0.020561 | 0.020561 | 0.0 | 3.22 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.09 Other | | 0.05522 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 78701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78701 -514.93536 -514.93536 337.77399 -18.447973 34.428814 997.34112 -514.93536 0 78800 -514.93831 -514.93831 -25.266648 -67.906023 -25.046691 17.152769 -514.93831 0 78900 -514.93835 -514.93835 -5.8324823 -0.60691915 -12.216472 -4.674056 -514.93835 0 79000 -514.93835 -514.93835 0.29689608 -0.03573359 0.53376473 0.39265711 -514.93835 0 79100 -514.93835 -514.93835 0.027574128 0.11540326 -0.00091769505 -0.031763181 -514.93835 0 79200 -514.93835 -514.93835 0.14634614 0.11238701 0.19194987 0.13470154 -514.93835 0 79300 -514.93835 -514.93835 0.00034245462 -0.00015938522 0.00046584895 0.00072090014 -514.93835 0 Loop time of 1.04517 on 1 procs for 599 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 = -514.935357814 -514.938349724 -514.938349724 Force two-norm initial, final = 0.832436 1.47313e-06 Force max component initial, final = 0.791085 5.7181e-07 Final line search alpha, max atom move = 1 5.7181e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89819 | 0.89819 | 0.89819 | 0.0 | 85.94 Neigh | 0.061737 | 0.061737 | 0.061737 | 0.0 | 5.91 Comm | 0.020858 | 0.020858 | 0.020858 | 0.0 | 2.00 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.06 Other | | 0.06367 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79300 -514.89602 -514.89602 288.49602 49.585888 45.348845 770.55334 -514.89602 0 79400 -514.89781 -514.89781 -5.6654256 0.38522868 -15.019643 -2.3618624 -514.89781 0 79500 -514.89783 -514.89783 0.46301886 -0.52350685 0.78559738 1.1269661 -514.89783 0 79600 -514.89783 -514.89783 0.24085805 0.28736729 -0.37006526 0.80527213 -514.89783 0 79700 -514.89783 -514.89783 0.038748536 -0.011805003 0.19600691 -0.067956304 -514.89783 0 79800 -514.89783 -514.89783 0.0126337 0.0075460263 0.044163146 -0.013808073 -514.89783 0 79900 -514.89783 -514.89783 0.00078610977 -0.0016307449 0.0043799542 -0.00039088001 -514.89783 0 79986 -514.89783 -514.89783 2.9319378e-05 -3.1043848e-05 8.8946284e-05 3.0055697e-05 -514.89783 0 Loop time of 1.29123 on 1 procs for 686 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 = -514.896015004 -514.897827442 -514.897827442 Force two-norm initial, final = 0.644653 7.88388e-08 Force max component initial, final = 0.61137 7.05877e-08 Final line search alpha, max atom move = 1 7.05877e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0095 | 1.0095 | 1.0095 | 0.0 | 78.18 Neigh | 0.095083 | 0.095083 | 0.095083 | 0.0 | 7.36 Comm | 0.037989 | 0.037989 | 0.037989 | 0.0 | 2.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.05 Other | | 0.1478 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 79986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79986 -514.8717 -514.8717 241.4017 119.51883 56.489592 548.19668 -514.8717 0 80000 -514.8725 -514.8725 -16.237879 -42.670758 12.560991 -18.603872 -514.8725 0 80100 -514.87262 -514.87262 3.0240398 3.8737711 -3.4580801 8.6564285 -514.87262 0 80200 -514.87262 -514.87262 0.095435946 0.79718582 -0.1864312 -0.32444678 -514.87262 0 80300 -514.87262 -514.87262 0.21733027 -0.085176083 0.36614567 0.37102122 -514.87262 0 80400 -514.87262 -514.87262 -0.0039015723 -0.016006523 -0.0044425301 0.0087443363 -514.87262 0 80500 -514.87262 -514.87262 -0.0035324536 -0.0042453393 -0.0028397997 -0.0035122218 -514.87262 0 80600 -514.87262 -514.87262 -1.1273695e-05 6.1173658e-06 -9.4740327e-06 -3.0464418e-05 -514.87262 0 80700 -514.87262 -514.87262 6.8660299e-06 3.4535271e-06 3.6392813e-06 1.3505281e-05 -514.87262 0 80800 -514.87262 -514.87262 1.3497412e-08 7.4376409e-09 1.7079111e-08 1.5975485e-08 -514.87262 0 80845 -514.87262 -514.87262 -7.3411501e-09 -8.8052613e-09 -8.4211999e-09 -4.796989e-09 -514.87262 0 Loop time of 1.66729 on 1 procs for 859 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 = -514.871698769 -514.872624504 -514.872624504 Force two-norm initial, final = 0.468692 1.13106e-11 Force max component initial, final = 0.435052 6.98901e-12 Final line search alpha, max atom move = 1 6.98901e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4759 | 1.4759 | 1.4759 | 0.0 | 88.52 Neigh | 0.037896 | 0.037896 | 0.037896 | 0.0 | 2.27 Comm | 0.044212 | 0.044212 | 0.044212 | 0.0 | 2.65 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.06 Other | | 0.1081 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 80845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80845 -514.86023 -514.86023 72.917625 -25.473196 0.80517907 243.42089 -514.86023 0 80900 -514.86041 -514.86041 1.0113472 9.3725859 -11.309218 4.9706742 -514.86041 0 81000 -514.86042 -514.86042 -0.61648077 -0.97438019 -0.093927167 -0.78113494 -514.86042 0 81100 -514.86042 -514.86042 -0.39134664 0.13587285 -0.81199015 -0.49792262 -514.86042 0 81200 -514.86042 -514.86042 0.12471863 0.12500012 0.1484542 0.10070157 -514.86042 0 81263 -514.86042 -514.86042 0.0099546394 0.009333506 0.010130001 0.010400411 -514.86042 0 Loop time of 0.734422 on 1 procs for 418 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 = -514.860229153 -514.860416498 -514.860416498 Force two-norm initial, final = 0.204055 1.66171e-05 Force max component initial, final = 0.193217 8.25532e-06 Final line search alpha, max atom move = 1 8.25532e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63735 | 0.63735 | 0.63735 | 0.0 | 86.78 Neigh | 0.017304 | 0.017304 | 0.017304 | 0.0 | 2.36 Comm | 0.030598 | 0.030598 | 0.030598 | 0.0 | 4.17 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.07 Other | | 0.04856 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 81263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81263 -514.85921 -514.85921 6.3623926 5.819819 -9.6917356 22.959094 -514.85921 0 81300 -514.85921 -514.85921 -0.01425642 0.98707262 1.2977342 -2.3275761 -514.85921 0 81400 -514.85921 -514.85921 0.026660791 0.039171758 0.0068904037 0.03392021 -514.85921 0 81434 -514.85921 -514.85921 0.011344805 -0.00070650917 0.018195765 0.01654516 -514.85921 0 Loop time of 0.393715 on 1 procs for 171 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 = -514.859205905 -514.859207639 -514.859207639 Force two-norm initial, final = 0.0211679 1.9736e-05 Force max component initial, final = 0.0182251 1.44441e-05 Final line search alpha, max atom move = 1 1.44441e-05 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35288 | 0.35288 | 0.35288 | 0.0 | 89.63 Neigh | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.31 Comm | 0.0056267 | 0.0056267 | 0.0056267 | 0.0 | 1.43 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.01 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.05 Other | | 0.03373 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 81434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81434 -514.86888 -514.86888 -52.281585 39.936732 -9.4474088 -187.33408 -514.86888 0 81500 -514.869 -514.869 0.054184052 -0.47482956 2.1744175 -1.5370358 -514.869 0 81600 -514.869 -514.869 -0.8338758 -1.017421 -0.82630919 -0.65789718 -514.869 0 81700 -514.869 -514.869 -0.056449381 -0.075162061 -0.070252259 -0.023933823 -514.869 0 81793 -514.869 -514.869 2.2708278e-05 -0.00048212409 0.00026062367 0.00028962525 -514.869 0 Loop time of 0.458082 on 1 procs for 359 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 = -514.868882175 -514.868997252 -514.868997252 Force two-norm initial, final = 0.159668 6.28373e-07 Force max component initial, final = 0.148708 3.82691e-07 Final line search alpha, max atom move = 1 3.82691e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37282 | 0.37282 | 0.37282 | 0.0 | 81.39 Neigh | 0.038945 | 0.038945 | 0.038945 | 0.0 | 8.50 Comm | 0.011394 | 0.011394 | 0.011394 | 0.0 | 2.49 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.08 Other | | 0.03447 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81793 -514.89034 -514.89034 -197.83428 -62.416689 -72.419449 -458.66669 -514.89034 0 81800 -514.8908 -514.8908 -21.310226 -30.957146 -30.832855 -2.140678 -514.8908 0 81900 -514.89103 -514.89103 -0.13941021 -1.5717679 0.3587078 0.7948295 -514.89103 0 82000 -514.89104 -514.89104 0.70459013 0.098947455 0.62586494 1.388958 -514.89104 0 82100 -514.89104 -514.89104 0.017861164 0.032014843 0.0063188481 0.015249801 -514.89104 0 82200 -514.89104 -514.89104 0.0036568184 -0.011207841 -0.016817113 0.038995409 -514.89104 0 82288 -514.89104 -514.89104 8.7132779e-05 0.00052497653 -0.0006956962 0.00043211802 -514.89104 0 Loop time of 0.62138 on 1 procs for 495 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 = -514.89033619 -514.891035212 -514.891035212 Force two-norm initial, final = 0.38986 1.00074e-06 Force max component initial, final = 0.364078 5.52144e-07 Final line search alpha, max atom move = 1 5.52144e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51795 | 0.51795 | 0.51795 | 0.0 | 83.35 Neigh | 0.016561 | 0.016561 | 0.016561 | 0.0 | 2.67 Comm | 0.015289 | 0.015289 | 0.015289 | 0.0 | 2.46 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.08 Other | | 0.07096 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 82288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82288 -514.92682 -514.92682 -265.38256 -55.226666 -68.056676 -672.86434 -514.92682 0 82300 -514.92804 -514.92804 189.72929 257.51182 197.99869 113.67736 -514.92804 0 82400 -514.92834 -514.92834 -21.545898 -58.341639 -3.8290544 -2.4669996 -514.92834 0 82500 -514.92835 -514.92835 1.5738827 2.6937467 -0.30753574 2.3354371 -514.92835 0 82600 -514.92835 -514.92835 0.35628838 1.2093776 -0.33209567 0.19158323 -514.92835 0 82700 -514.92835 -514.92835 0.021480778 0.044421963 -0.016399895 0.036420266 -514.92835 0 82800 -514.92835 -514.92835 2.872096e-05 0.00079953984 -0.00091037467 0.0001969977 -514.92835 0 82896 -514.92835 -514.92835 1.4775306e-07 3.5591671e-06 6.6869187e-06 -9.8028266e-06 -514.92835 0 Loop time of 0.725456 on 1 procs for 608 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 = -514.926818836 -514.9283465 -514.9283465 Force two-norm initial, final = 0.565663 1.05776e-08 Force max component initial, final = 0.534014 7.77976e-09 Final line search alpha, max atom move = 1 7.77976e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58363 | 0.58363 | 0.58363 | 0.0 | 80.45 Neigh | 0.0605 | 0.0605 | 0.0605 | 0.0 | 8.34 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 3.00 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.10 Other | | 0.05868 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 112 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 : 82896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82896 -514.97835 -514.97835 -301.58765 13.182022 -57.395816 -860.54917 -514.97835 0 82900 -514.97989 -514.97989 -581.14674 -539.13212 -297.63043 -906.67768 -514.97989 0 83000 -514.98089 -514.98089 -1.3456247 -1.8095989 -6.7151584 4.4878833 -514.98089 0 83100 -514.98089 -514.98089 -0.92752254 -1.3504104 -0.14646711 -1.2856901 -514.98089 0 83200 -514.98089 -514.98089 0.021679467 -0.01312293 -0.0069714476 0.08513278 -514.98089 0 83300 -514.98089 -514.98089 0.00031539603 0.00024997585 0.00026633168 0.00042988055 -514.98089 0 83400 -514.98089 -514.98089 -2.0468182e-08 -6.4776747e-08 3.3745338e-08 -3.0373138e-08 -514.98089 0 83405 -514.98089 -514.98089 1.6775306e-07 7.590412e-08 2.2014502e-07 2.0721004e-07 -514.98089 0 Loop time of 0.649547 on 1 procs for 509 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 = -514.978347565 -514.980892454 -514.980892454 Force two-norm initial, final = 0.720017 3.18144e-10 Force max component initial, final = 0.682813 1.74634e-10 Final line search alpha, max atom move = 1 1.74634e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5318 | 0.5318 | 0.5318 | 0.0 | 81.87 Neigh | 0.036884 | 0.036884 | 0.036884 | 0.0 | 5.68 Comm | 0.018568 | 0.018568 | 0.018568 | 0.0 | 2.86 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.09 Other | | 0.0616 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83405 -515.04466 -515.04466 -340.83091 67.689085 -46.395931 -1043.7859 -515.04466 0 83500 -515.04845 -515.04845 5.5099227 4.2538452 10.465986 1.8099368 -515.04845 0 83600 -515.04848 -515.04848 0.54549802 0.84861563 0.24549372 0.54238472 -515.04848 0 83700 -515.04848 -515.04848 0.052698741 -0.16589245 -0.077792395 0.40178106 -515.04848 0 83800 -515.04848 -515.04848 5.5526675e-05 0.0017193187 0.0010049039 -0.0025576426 -515.04848 0 83834 -515.04848 -515.04848 -0.0025487368 0.00098812968 -0.012634974 0.0040006336 -515.04848 0 Loop time of 0.812277 on 1 procs for 429 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 = -515.044659428 -515.04848188 -515.04848188 Force two-norm initial, final = 0.874526 1.05831e-05 Force max component initial, final = 0.827981 1.00198e-05 Final line search alpha, max atom move = 1 1.00198e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64918 | 0.64918 | 0.64918 | 0.0 | 79.92 Neigh | 0.072698 | 0.072698 | 0.072698 | 0.0 | 8.95 Comm | 0.017265 | 0.017265 | 0.017265 | 0.0 | 2.13 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.06 Other | | 0.07253 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 83834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83834 -515.12579 -515.12579 -434.19662 87.681084 -97.556977 -1292.714 -515.12579 0 83900 -515.13124 -515.13124 -0.050439261 20.21338 -64.095695 43.730997 -515.13124 0 84000 -515.13137 -515.13137 -3.3155913 -4.6128485 1.026128 -6.3600533 -515.13137 0 84100 -515.13137 -515.13137 -0.65556395 1.2696319 -2.8091093 -0.42721446 -515.13137 0 84200 -515.13137 -515.13137 -0.13866941 -0.32096398 -0.28212599 0.18708173 -515.13137 0 84300 -515.13137 -515.13137 -0.027542003 -0.034075818 -0.14093386 0.092383673 -515.13137 0 84400 -515.13137 -515.13137 -0.038110926 0.067408159 -0.14903738 -0.032703553 -515.13137 0 84500 -515.13137 -515.13137 -0.016106683 -0.041950427 -0.0070591427 0.00068951961 -515.13137 0 84600 -515.13137 -515.13137 -2.6751431e-05 -0.00062051166 0.0003481547 0.00019210267 -515.13137 0 84700 -515.13137 -515.13137 -9.7732186e-07 -1.1159795e-06 -1.0913428e-06 -7.2464328e-07 -515.13137 0 84749 -515.13137 -515.13137 4.786339e-08 -4.4065266e-07 4.8156484e-07 1.0267799e-07 -515.13137 0 Loop time of 1.16831 on 1 procs for 915 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 = -515.125789427 -515.131372373 -515.131372373 Force two-norm initial, final = 1.08248 5.3197e-10 Force max component initial, final = 1.02512 3.81761e-10 Final line search alpha, max atom move = 1 3.81761e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96627 | 0.96627 | 0.96627 | 0.0 | 82.71 Neigh | 0.047264 | 0.047264 | 0.047264 | 0.0 | 4.05 Comm | 0.028199 | 0.028199 | 0.028199 | 0.0 | 2.41 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.08 Other | | 0.1255 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 84749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84749 -515.22172 -515.22172 -505.7858 98.076238 -73.831929 -1541.6017 -515.22172 0 84800 -515.22907 -515.22907 31.98865 153.73042 27.575876 -85.340348 -515.22907 0 84900 -515.22926 -515.22926 -0.85712303 -0.67285592 -1.8281165 -0.070396703 -515.22926 0 85000 -515.22926 -515.22926 -0.036093278 0.14832224 -0.17975932 -0.076842746 -515.22926 0 85100 -515.22926 -515.22926 0.074875021 0.090350836 0.061158115 0.073116114 -515.22926 0 85200 -515.22926 -515.22926 0.0071417141 0.022806102 -0.0064875492 0.0051065895 -515.22926 0 85300 -515.22926 -515.22926 0.0028973357 0.0016457481 0.0011383211 0.005907938 -515.22926 0 85374 -515.22926 -515.22926 0.015073037 0.017616121 0.0031406704 0.02446232 -515.22926 0 Loop time of 0.909897 on 1 procs for 625 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 = -515.221722724 -515.229259763 -515.229259763 Force two-norm initial, final = 1.28458 2.43611e-05 Force max component initial, final = 1.22203 1.93924e-05 Final line search alpha, max atom move = 1 1.93924e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77243 | 0.77243 | 0.77243 | 0.0 | 84.89 Neigh | 0.041314 | 0.041314 | 0.041314 | 0.0 | 4.54 Comm | 0.021039 | 0.021039 | 0.021039 | 0.0 | 2.31 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.07 Other | | 0.07431 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85374 -515.33099 -515.33099 -569.76684 90.763283 -46.240705 -1753.8231 -515.33099 0 85400 -515.3397 -515.3397 54.606697 16.235826 -21.49636 169.08063 -515.3397 0 85500 -515.34058 -515.34058 20.822299 28.039774 27.386737 7.040387 -515.34058 0 85600 -515.34061 -515.34061 -3.5550627 -1.950365 0.24575032 -8.9605733 -515.34061 0 85700 -515.34061 -515.34061 -4.3043307 -9.0951362 -1.9733374 -1.8445184 -515.34061 0 85800 -515.34061 -515.34061 -0.14035984 -0.063291409 -0.47260656 0.11481845 -515.34061 0 85900 -515.34061 -515.34061 -0.31385232 -0.75742817 0.40124331 -0.58537209 -515.34061 0 86000 -515.34061 -515.34061 -0.055019127 -0.036165139 -0.090155518 -0.038736723 -515.34061 0 86100 -515.34061 -515.34061 0.031763282 -0.072133271 -0.037517154 0.20494027 -515.34061 0 86200 -515.34061 -515.34061 -3.9774455e-05 -0.00021348257 -0.00038350391 0.00047766312 -515.34061 0 86233 -515.34061 -515.34061 1.1522134e-05 1.2240078e-05 1.1624924e-05 1.0701402e-05 -515.34061 0 Loop time of 1.42559 on 1 procs for 859 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 = -515.330991235 -515.340608734 -515.340608734 Force two-norm initial, final = 1.45693 2.42762e-08 Force max component initial, final = 1.38969 9.69289e-09 Final line search alpha, max atom move = 1 9.69289e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 86.65 Neigh | 0.065431 | 0.065431 | 0.065431 | 0.0 | 4.59 Comm | 0.028494 | 0.028494 | 0.028494 | 0.0 | 2.00 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.06 Other | | 0.09538 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 86233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86233 -515.45282 -515.45282 -688.52996 18.438592 -19.523057 -2064.5054 -515.45282 0 86300 -515.46536 -515.46536 -179.4609 -5.2285838 -212.30841 -320.84569 -515.46536 0 86400 -515.46577 -515.46577 -9.8029653 -20.497352 9.8412638 -18.752807 -515.46577 0 86500 -515.46578 -515.46578 5.2538218 2.7078278 7.279937 5.7737005 -515.46578 0 86600 -515.46578 -515.46578 -0.49358959 2.3528459 -3.0750085 -0.75860608 -515.46578 0 86700 -515.46578 -515.46578 0.01222232 0.19509022 -0.089927913 -0.068495351 -515.46578 0 86800 -515.46578 -515.46578 -0.004972991 -0.0053824968 -0.0048823816 -0.0046540945 -515.46578 0 86900 -515.46578 -515.46578 -0.00032876087 -0.00037079709 -0.00038046095 -0.00023502456 -515.46578 0 86930 -515.46578 -515.46578 -3.3899911e-05 0.00011055148 -9.7734597e-06 -0.00020247776 -515.46578 0 Loop time of 0.97753 on 1 procs for 697 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 = -515.452821202 -515.465782935 -515.465782935 Force two-norm initial, final = 1.70397 1.85183e-07 Force max component initial, final = 1.63511 1.60384e-07 Final line search alpha, max atom move = 1 1.60384e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81152 | 0.81152 | 0.81152 | 0.0 | 83.02 Neigh | 0.057895 | 0.057895 | 0.057895 | 0.0 | 5.92 Comm | 0.024915 | 0.024915 | 0.024915 | 0.0 | 2.55 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.08 Other | | 0.08231 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 86930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86930 -515.58995 -515.58995 -737.19331 -71.96846 -10.711601 -2128.8999 -515.58995 0 87000 -515.60364 -515.60364 33.174842 66.281196 0.5957851 32.647544 -515.60364 0 87100 -515.60399 -515.60399 7.3295574 18.65178 -11.558422 14.895314 -515.60399 0 87200 -515.60401 -515.60401 2.1262278 2.8764021 2.1260734 1.3762079 -515.60401 0 87300 -515.60402 -515.60402 0.97404864 4.9903661 -5.2216301 3.1534099 -515.60402 0 87400 -515.60402 -515.60402 -0.027557918 -0.034326334 -0.024141826 -0.024205594 -515.60402 0 87500 -515.60402 -515.60402 -3.4678703e-05 -1.9766569e-05 -3.1604491e-05 -5.2665049e-05 -515.60402 0 87531 -515.60402 -515.60402 4.3651819e-05 3.1875294e-06 3.7579404e-05 9.0188524e-05 -515.60402 0 Loop time of 1.00762 on 1 procs for 601 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 = -515.589950655 -515.60401645 -515.60401645 Force two-norm initial, final = 1.76203 8.23925e-08 Force max component initial, final = 1.68516 7.13996e-08 Final line search alpha, max atom move = 1 7.13996e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79793 | 0.79793 | 0.79793 | 0.0 | 79.19 Neigh | 0.08064 | 0.08064 | 0.08064 | 0.0 | 8.00 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 3.65 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.07 Other | | 0.09149 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 174 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 : 87531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87531 -515.73482 -515.73482 -764.5386 -186.17505 2.3101565 -2109.7509 -515.73482 0 87600 -515.74876 -515.74876 13.486185 -6.9587126 31.292542 16.124725 -515.74876 0 87700 -515.74891 -515.74891 -2.2519633 3.3945266 -3.2557585 -6.894658 -515.74891 0 87800 -515.74891 -515.74891 0.37105901 -2.6179373 2.6380308 1.0930836 -515.74891 0 87900 -515.74891 -515.74891 0.0023656528 -0.58373295 0.21410653 0.37672337 -515.74891 0 88000 -515.74891 -515.74891 0.027874386 0.021047482 0.039265884 0.023309793 -515.74891 0 88100 -515.74891 -515.74891 -0.0003740778 7.1481793e-05 -0.00035658098 -0.00083713422 -515.74891 0 88140 -515.74891 -515.74891 5.7349236e-05 6.2075305e-05 3.983956e-05 7.0132843e-05 -515.74891 0 Loop time of 1.36748 on 1 procs for 609 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 = -515.734817027 -515.74891026 -515.74891026 Force two-norm initial, final = 1.75498 9.171e-08 Force max component initial, final = 1.66907 5.54906e-08 Final line search alpha, max atom move = 1 5.54906e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0819 | 1.0819 | 1.0819 | 0.0 | 79.12 Neigh | 0.10773 | 0.10773 | 0.10773 | 0.0 | 7.88 Comm | 0.046005 | 0.046005 | 0.046005 | 0.0 | 3.36 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.05 Other | | 0.131 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 88140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88140 -515.87791 -515.87791 -684.73008 -219.76799 98.166319 -1932.5886 -515.87791 0 88200 -515.88926 -515.88926 105.29236 204.43782 120.54943 -9.1101553 -515.88926 0 88300 -515.88984 -515.88984 -14.555285 3.9841115 -21.761054 -25.888912 -515.88984 0 88400 -515.88985 -515.88985 1.3212878 -0.0016308078 4.2594339 -0.29393977 -515.88985 0 88500 -515.88986 -515.88986 -2.8898893 -0.91226763 -4.9958048 -2.7615955 -515.88986 0 88600 -515.88986 -515.88986 -0.058457362 -0.097703738 0.15438873 -0.23205708 -515.88986 0 88662 -515.88986 -515.88986 -0.057043873 -0.090884487 -0.03255749 -0.04768964 -515.88986 0 Loop time of 0.710831 on 1 procs for 522 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877913126 -515.889856326 -515.889856326 Force two-norm initial, final = 1.61595 8.61028e-05 Force max component initial, final = 1.52806 7.18193e-05 Final line search alpha, max atom move = 1 7.18193e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5509 | 0.5509 | 0.5509 | 0.0 | 77.50 Neigh | 0.056379 | 0.056379 | 0.056379 | 0.0 | 7.93 Comm | 0.019438 | 0.019438 | 0.019438 | 0.0 | 2.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.07 Other | | 0.08349 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 120 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 : 88662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88662 -516.00419 -516.00419 -568.70101 -291.09204 205.93732 -1620.9483 -516.00419 0 88700 -516.01209 -516.01209 -47.071524 -40.964287 -18.221458 -82.028826 -516.01209 0 88800 -516.01263 -516.01263 -3.0490839 -3.9585044 -2.0623882 -3.126359 -516.01263 0 88900 -516.01264 -516.01264 1.2409237 -6.2897917 7.1833067 2.829256 -516.01264 0 89000 -516.01264 -516.01264 0.17143995 -0.087320832 0.89653023 -0.29488956 -516.01264 0 89090 -516.01264 -516.01264 0.0039312725 0.0068306738 0.0034603668 0.0015027771 -516.01264 0 Loop time of 0.885364 on 1 procs for 428 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 = -516.00418605 -516.012636905 -516.012636905 Force two-norm initial, final = 1.3771 8.38708e-06 Force max component initial, final = 1.28106 5.39616e-06 Final line search alpha, max atom move = 1 5.39616e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7152 | 0.7152 | 0.7152 | 0.0 | 80.78 Neigh | 0.070514 | 0.070514 | 0.070514 | 0.0 | 7.96 Comm | 0.037325 | 0.037325 | 0.037325 | 0.0 | 4.22 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.05 Other | | 0.06181 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 89090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89090 -516.09949 -516.09949 -415.1506 -381.52312 318.78655 -1182.7152 -516.09949 0 89100 -516.10319 -516.10319 61.850823 62.323189 -5.1048824 128.33416 -516.10319 0 89200 -516.104 -516.104 -3.7637962 20.937363 -8.9415541 -23.287198 -516.104 0 89300 -516.104 -516.104 -0.54653079 -0.27489111 -0.17445154 -1.1902497 -516.104 0 89400 -516.104 -516.104 -0.68961872 0.19176437 -1.2981854 -0.96243514 -516.104 0 89478 -516.104 -516.104 -0.10032928 -0.095753232 -0.11445252 -0.090782085 -516.104 0 Loop time of 0.474865 on 1 procs for 388 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 = -516.099487586 -516.10400304 -516.10400304 Force two-norm initial, final = 1.06016 0.000144389 Force max component initial, final = 0.934372 9.03797e-05 Final line search alpha, max atom move = 1 9.03797e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38101 | 0.38101 | 0.38101 | 0.0 | 80.24 Neigh | 0.037397 | 0.037397 | 0.037397 | 0.0 | 7.88 Comm | 0.015071 | 0.015071 | 0.015071 | 0.0 | 3.17 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.09 Other | | 0.04085 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89478 -516.15402 -516.15402 -235.82055 -466.18995 422.16946 -663.44116 -516.15402 0 89500 -516.15528 -516.15528 -5.2892421 5.6845093 53.1554 -74.707635 -516.15528 0 89600 -516.15547 -516.15547 13.485038 -4.0263271 34.664537 9.8169044 -516.15547 0 89700 -516.15549 -516.15549 1.7004848 -1.6561639 3.617329 3.1402893 -516.15549 0 89800 -516.15549 -516.15549 -0.42252236 -0.33006428 0.73432873 -1.6718315 -516.15549 0 89900 -516.15549 -516.15549 -0.83707284 -1.2977676 -0.4653849 -0.74806602 -516.15549 0 89966 -516.15549 -516.15549 -0.139003 -0.17900735 -0.13023207 -0.10776958 -516.15549 0 Loop time of 0.762002 on 1 procs for 488 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 = -516.154024892 -516.155489026 -516.155489026 Force two-norm initial, final = 0.743172 0.000197481 Force max component initial, final = 0.524001 0.000141389 Final line search alpha, max atom move = 1 0.000141389 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59831 | 0.59831 | 0.59831 | 0.0 | 78.52 Neigh | 0.084479 | 0.084479 | 0.084479 | 0.0 | 11.09 Comm | 0.018787 | 0.018787 | 0.018787 | 0.0 | 2.47 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.07 Other | | 0.05982 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 125 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 : 89966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89966 -516.16607 -516.16607 -53.038843 -518.97998 498.98633 -139.12288 -516.16607 0 90000 -516.16623 -516.16623 -2.855025 -0.47970387 -5.017217 -3.068154 -516.16623 0 90100 -516.16624 -516.16624 0.16835931 0.36869198 0.77499091 -0.63860496 -516.16624 0 90200 -516.16624 -516.16624 -1.1245772e-05 -6.4825963e-05 -0.0012181043 0.001249193 -516.16624 0 90300 -516.16624 -516.16624 -0.00018614516 -0.0002708279 -0.0001378394 -0.0001497682 -516.16624 0 90400 -516.16624 -516.16624 -1.2807068e-08 -1.2579339e-08 -3.19864e-08 6.1445363e-09 -516.16624 0 90461 -516.16624 -516.16624 9.8539155e-09 1.6336937e-08 -1.0885067e-08 2.4109877e-08 -516.16624 0 Loop time of 0.547918 on 1 procs for 495 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 = -516.166073385 -516.16623557 -516.16623557 Force two-norm initial, final = 0.580237 2.58582e-11 Force max component initial, final = 0.409846 1.90402e-11 Final line search alpha, max atom move = 1 1.90402e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4736 | 0.4736 | 0.4736 | 0.0 | 86.44 Neigh | 0.0043871 | 0.0043871 | 0.0043871 | 0.0 | 0.80 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 2.72 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.09 Other | | 0.05442 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 90461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90461 -516.13645 -516.13645 138.46535 26.647234 0.30741346 388.44139 -516.13645 0 90500 -516.1369 -516.1369 -1.7187024 -7.815789 4.6927199 -2.033038 -516.1369 0 90600 -516.13691 -516.13691 -0.19575322 -0.24114853 -0.39891683 0.052805692 -516.13691 0 90700 -516.13691 -516.13691 -0.058476962 -0.1770662 -0.17222648 0.1738618 -516.13691 0 90800 -516.13691 -516.13691 -0.007050021 -0.010393727 -0.0069298505 -0.003826486 -516.13691 0 90885 -516.13691 -516.13691 -5.5053715e-05 -4.4892464e-05 -5.9383596e-05 -6.0885083e-05 -516.13691 0 Loop time of 0.752047 on 1 procs for 424 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 = -516.136451262 -516.136911964 -516.136911964 Force two-norm initial, final = 0.324516 1.32989e-07 Force max component initial, final = 0.306749 4.80783e-08 Final line search alpha, max atom move = 1 4.80783e-08 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63724 | 0.63724 | 0.63724 | 0.0 | 84.73 Neigh | 0.022814 | 0.022814 | 0.022814 | 0.0 | 3.03 Comm | 0.02978 | 0.02978 | 0.02978 | 0.0 | 3.96 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.07 Other | | 0.06163 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 90885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90885 -516.10703 -516.10703 131.93675 -503.22315 508.15078 390.88262 -516.10703 0 90900 -516.10753 -516.10753 -62.24596 -70.488122 -9.2869496 -106.96281 -516.10753 0 91000 -516.10759 -516.10759 0.9800427 0.72065507 1.270495 0.94897803 -516.10759 0 91100 -516.10759 -516.10759 0.42862948 0.20787421 0.27571007 0.80230414 -516.10759 0 91200 -516.10759 -516.10759 -0.23976305 -0.57176536 -0.30150604 0.15398226 -516.10759 0 91300 -516.10759 -516.10759 0.01613536 0.017979083 0.019693263 0.010733733 -516.10759 0 91400 -516.10759 -516.10759 -5.0091013e-09 9.1815008e-07 8.8176701e-07 -1.8149444e-06 -516.10759 0 91465 -516.10759 -516.10759 7.2260225e-09 7.6395329e-09 -4.3491252e-09 1.838766e-08 -516.10759 0 Loop time of 0.927162 on 1 procs for 580 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 = -516.107031416 -516.107594827 -516.107594827 Force two-norm initial, final = 0.652142 2.4362e-11 Force max component initial, final = 0.401313 1.4521e-11 Final line search alpha, max atom move = 1 1.4521e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8106 | 0.8106 | 0.8106 | 0.0 | 87.43 Neigh | 0.038286 | 0.038286 | 0.038286 | 0.0 | 4.13 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 1.62 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.06 Other | | 0.06257 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 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 : 91465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91465 -516.05538 -516.05538 247.38116 -453.62947 501.82434 693.9486 -516.05538 0 91500 -516.05679 -516.05679 -23.001384 -110.47544 -25.066732 66.538025 -516.05679 0 91600 -516.05688 -516.05688 -1.4397185 -1.0945962 -4.5817334 1.357174 -516.05688 0 91700 -516.05688 -516.05688 -2.4406293 -3.8460163 -1.1238164 -2.3520551 -516.05688 0 91800 -516.05688 -516.05688 1.1310587 1.5976509 1.4066118 0.38891339 -516.05688 0 91900 -516.05688 -516.05688 0.20292444 0.56314843 0.41273345 -0.36710857 -516.05688 0 92000 -516.05688 -516.05688 0.028703893 0.031428494 -0.017450652 0.072133837 -516.05688 0 92068 -516.05688 -516.05688 0.10073433 0.10077976 0.0027477043 0.19867552 -516.05688 0 Loop time of 0.920609 on 1 procs for 603 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 = -516.055377574 -516.05688141 -516.05688141 Force two-norm initial, final = 0.787217 0.000178822 Force max component initial, final = 0.548088 0.000156905 Final line search alpha, max atom move = 1 0.000156905 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81914 | 0.81914 | 0.81914 | 0.0 | 88.98 Neigh | 0.030663 | 0.030663 | 0.030663 | 0.0 | 3.33 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 1.81 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.07 Other | | 0.05342 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 92068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92068 -515.99444 -515.99444 318.71817 -360.44216 462.94329 853.65337 -515.99444 0 92100 -515.99646 -515.99646 21.605794 6.2666006 34.766358 23.784424 -515.99646 0 92200 -515.99659 -515.99659 -1.3938662 3.5734457 -0.52485065 -7.2301938 -515.99659 0 92300 -515.99659 -515.99659 0.59796008 0.60772679 0.9813388 0.20481465 -515.99659 0 92400 -515.99659 -515.99659 0.024039586 0.26663057 -0.36209196 0.16758015 -515.99659 0 92500 -515.99659 -515.99659 -0.48168781 -0.78667676 -0.082910084 -0.57547658 -515.99659 0 92600 -515.99659 -515.99659 -0.057218364 0.14616399 -0.072749283 -0.2450698 -515.99659 0 92700 -515.99659 -515.99659 -0.034915977 -0.26197507 0.087833823 0.069393316 -515.99659 0 92800 -515.99659 -515.99659 -0.00040679864 0.14726178 0.056906932 -0.20538911 -515.99659 0 92826 -515.99659 -515.99659 -0.0024530284 0.053138111 -0.055404016 -0.0050931804 -515.99659 0 Loop time of 1.21322 on 1 procs for 758 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 = -515.99443519 -515.996589664 -515.996589664 Force two-norm initial, final = 0.848102 6.20424e-05 Force max component initial, final = 0.67432 4.37677e-05 Final line search alpha, max atom move = 1 4.37677e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 83.36 Neigh | 0.029061 | 0.029061 | 0.029061 | 0.0 | 2.40 Comm | 0.037615 | 0.037615 | 0.037615 | 0.0 | 3.10 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.1343 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 92826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92826 -515.93461 -515.93461 352.40706 -233.28104 402.42589 888.07632 -515.93461 0 92900 -515.93682 -515.93682 11.778991 -12.259413 -3.0929545 50.68934 -515.93682 0 93000 -515.93687 -515.93687 -0.53865653 -1.0476823 0.91991288 -1.4882002 -515.93687 0 93100 -515.93687 -515.93687 0.24094931 0.3799761 0.36741297 -0.024541127 -515.93687 0 93200 -515.93687 -515.93687 -0.01378151 0.056010944 -0.039944239 -0.057411234 -515.93687 0 93300 -515.93687 -515.93687 -0.0004341649 -0.00061373071 0.0010266174 -0.0017153814 -515.93687 0 93400 -515.93687 -515.93687 -2.0208369e-05 -3.4851022e-06 -5.6015989e-05 -1.1240169e-06 -515.93687 0 93500 -515.93687 -515.93687 -1.9386856e-06 -2.5839015e-06 -1.4359573e-06 -1.796198e-06 -515.93687 0 93600 -515.93687 -515.93687 3.2508568e-08 1.941727e-08 5.2702631e-08 2.5405802e-08 -515.93687 0 93659 -515.93687 -515.93687 1.315749e-08 3.6736477e-08 -3.9099203e-10 3.1269835e-09 -515.93687 0 Loop time of 0.99504 on 1 procs for 833 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 = -515.934614443 -515.936868494 -515.936868494 Force two-norm initial, final = 0.824159 3.15553e-11 Force max component initial, final = 0.701641 2.90339e-11 Final line search alpha, max atom move = 1 2.90339e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84785 | 0.84785 | 0.84785 | 0.0 | 85.21 Neigh | 0.032552 | 0.032552 | 0.032552 | 0.0 | 3.27 Comm | 0.02858 | 0.02858 | 0.02858 | 0.0 | 2.87 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.09 Other | | 0.08499 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 93659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93659 -515.88358 -515.88358 360.58851 -78.688317 330.85589 829.59796 -515.88358 0 93700 -515.88536 -515.88536 -11.988639 -22.620064 17.695484 -31.041338 -515.88536 0 93800 -515.88549 -515.88549 0.39074609 1.1051063 0.14395221 -0.076820231 -515.88549 0 93900 -515.8855 -515.8855 0.58240987 1.1834818 1.002482 -0.43873422 -515.8855 0 94000 -515.8855 -515.8855 0.36217867 0.01036945 0.36042632 0.71574023 -515.8855 0 94100 -515.8855 -515.8855 -0.007098336 0.061070136 0.052893723 -0.13525887 -515.8855 0 94200 -515.8855 -515.8855 0.0019773369 -0.0084974808 0.0058834525 0.008546039 -515.8855 0 94300 -515.8855 -515.8855 -0.00039506283 -0.00033088485 -0.00038929606 -0.00046500758 -515.8855 0 94400 -515.8855 -515.8855 4.6007679e-08 -1.2502568e-06 -4.9139401e-07 1.8796738e-06 -515.8855 0 94500 -515.8855 -515.8855 2.3707109e-09 -3.884943e-08 4.0292996e-08 5.6685665e-09 -515.8855 0 94506 -515.8855 -515.8855 6.7904667e-10 6.6448541e-10 -6.9681237e-09 8.3407783e-09 -515.8855 0 Loop time of 1.03525 on 1 procs for 847 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 = -515.883583887 -515.885495956 -515.885495956 Force two-norm initial, final = 0.738202 1.46301e-11 Force max component initial, final = 0.655576 6.59104e-12 Final line search alpha, max atom move = 1 6.59104e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88648 | 0.88648 | 0.88648 | 0.0 | 85.63 Neigh | 0.031547 | 0.031547 | 0.031547 | 0.0 | 3.05 Comm | 0.037666 | 0.037666 | 0.037666 | 0.0 | 3.64 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.08 Other | | 0.0785 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 94506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94506 -515.84618 -515.84618 302.98991 -14.559076 242.6639 680.86492 -515.84618 0 94600 -515.8474 -515.8474 -8.3719214 8.3248761 6.2846218 -39.725262 -515.8474 0 94700 -515.84741 -515.84741 0.032638783 0.10922157 0.021775731 -0.033080954 -515.84741 0 94800 -515.84741 -515.84741 0.0076421611 0.028441591 0.020602834 -0.026117942 -515.84741 0 94900 -515.84741 -515.84741 -3.0199275e-05 -0.00014225167 3.5738643e-05 1.59152e-05 -515.84741 0 95000 -515.84741 -515.84741 -3.6476752e-05 -8.6575872e-05 -3.0230907e-05 7.3765244e-06 -515.84741 0 95100 -515.84741 -515.84741 3.1352162e-09 2.2885238e-08 -2.1797487e-08 8.3178971e-09 -515.84741 0 95144 -515.84741 -515.84741 7.3872177e-09 8.1364732e-09 6.477045e-09 7.5481351e-09 -515.84741 0 Loop time of 0.740032 on 1 procs for 638 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 = -515.84617985 -515.847412301 -515.847412301 Force two-norm initial, final = 0.594151 1.33609e-11 Force max component initial, final = 0.53816 6.4324e-12 Final line search alpha, max atom move = 1 6.4324e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61852 | 0.61852 | 0.61852 | 0.0 | 83.58 Neigh | 0.035484 | 0.035484 | 0.035484 | 0.0 | 4.79 Comm | 0.021371 | 0.021371 | 0.021371 | 0.0 | 2.89 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.09 Other | | 0.06384 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 95144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95144 -515.82238 -515.82238 182.49457 -66.973432 147.11881 467.33833 -515.82238 0 95200 -515.82288 -515.82288 -6.3641935 -14.72789 -14.490562 10.125871 -515.82288 0 95300 -515.82291 -515.82291 0.37586996 0.41514904 0.30118246 0.41127839 -515.82291 0 95400 -515.82291 -515.82291 0.87821051 0.96819898 0.89939809 0.76703448 -515.82291 0 95500 -515.82291 -515.82291 -0.016624022 0.14541291 0.13774774 -0.33303272 -515.82291 0 95600 -515.82291 -515.82291 -0.00090190067 0.000190154 -0.004753831 0.001857975 -515.82291 0 95700 -515.82291 -515.82291 -0.00016486664 -0.00032353371 -0.00028570992 0.00011464373 -515.82291 0 95800 -515.82291 -515.82291 -2.1922779e-06 -1.3104626e-05 6.3609676e-06 1.6682461e-07 -515.82291 0 95900 -515.82291 -515.82291 4.7573038e-08 -1.3658867e-08 1.2935056e-08 1.4344293e-07 -515.82291 0 95921 -515.82291 -515.82291 -8.8146513e-09 6.3152628e-08 2.7260977e-08 -1.1685756e-07 -515.82291 0 Loop time of 0.958874 on 1 procs for 777 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 = -515.822377867 -515.822905817 -515.822905817 Force two-norm initial, final = 0.403952 1.11468e-10 Force max component initial, final = 0.369456 9.23794e-11 Final line search alpha, max atom move = 1 9.23794e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83442 | 0.83442 | 0.83442 | 0.0 | 87.02 Neigh | 0.026077 | 0.026077 | 0.026077 | 0.0 | 2.72 Comm | 0.023777 | 0.023777 | 0.023777 | 0.0 | 2.48 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.08 Other | | 0.07365 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95921 -515.81068 -515.81068 92.162135 -46.737563 63.074755 260.14921 -515.81068 0 96000 -515.8108 -515.8108 -1.4428907 -0.65858329 6.9867115 -10.6568 -515.8108 0 96100 -515.8108 -515.8108 -0.19402709 -0.22435793 -0.35501119 -0.0027121506 -515.8108 0 96200 -515.8108 -515.8108 -0.0014945057 -0.00091823745 -0.0032006283 -0.00036465131 -515.8108 0 96300 -515.8108 -515.8108 0.00062802188 0.00071575406 0.00060780308 0.00056050851 -515.8108 0 96343 -515.8108 -515.8108 -1.6503704e-07 3.1340637e-05 -1.1732947e-05 -2.0102801e-05 -515.8108 0 Loop time of 0.561701 on 1 procs for 422 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 = -515.810676823 -515.810803576 -515.810803576 Force two-norm initial, final = 0.219187 6.47671e-08 Force max component initial, final = 0.205685 2.47812e-08 Final line search alpha, max atom move = 1 2.47812e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48096 | 0.48096 | 0.48096 | 0.0 | 85.63 Neigh | 0.016422 | 0.016422 | 0.016422 | 0.0 | 2.92 Comm | 0.013421 | 0.013421 | 0.013421 | 0.0 | 2.39 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.08 Other | | 0.05035 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 96343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96343 -515.81128 -515.81128 34.996413 46.629181 -13.118708 71.478767 -515.81128 0 96400 -515.81129 -515.81129 -1.7395928 -1.8120071 -1.1731573 -2.233614 -515.81129 0 96500 -515.81129 -515.81129 -0.45308811 -0.26274833 -0.55793142 -0.53858457 -515.81129 0 96600 -515.81129 -515.81129 -0.084129943 -0.11768444 0.045269603 -0.17997499 -515.81129 0 96700 -515.81129 -515.81129 -0.001276163 -0.018611177 -0.026906345 0.041689033 -515.81129 0 96800 -515.81129 -515.81129 -0.0018915661 -0.0027097888 -0.00097452329 -0.0019903862 -515.81129 0 96819 -515.81129 -515.81129 0.0058355531 0.0068265217 0.004467024 0.0062131137 -515.81129 0 Loop time of 0.655576 on 1 procs for 476 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 = -515.811282278 -515.811292084 -515.811292084 Force two-norm initial, final = 0.0700297 9.19422e-06 Force max component initial, final = 0.0565174 5.39768e-06 Final line search alpha, max atom move = 1 5.39768e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55352 | 0.55352 | 0.55352 | 0.0 | 84.43 Neigh | 0.019478 | 0.019478 | 0.019478 | 0.0 | 2.97 Comm | 0.030385 | 0.030385 | 0.030385 | 0.0 | 4.63 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.09 Other | | 0.05151 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 96819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96819 -515.82384 -515.82384 -30.188694 110.07218 -88.279383 -112.35888 -515.82384 0 96900 -515.82399 -515.82399 -2.6293669 -4.9290272 5.3808456 -8.3399192 -515.82399 0 97000 -515.82399 -515.82399 -0.13561603 -0.47747794 0.44622795 -0.37559812 -515.82399 0 97080 -515.82399 -515.82399 0.00011687375 0.00011361605 -9.2187021e-05 0.00032919224 -515.82399 0 Loop time of 0.316754 on 1 procs for 261 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 = -515.823844562 -515.823985547 -515.823985547 Force two-norm initial, final = 0.157016 5.24113e-07 Force max component initial, final = 0.0888425 2.60296e-07 Final line search alpha, max atom move = 1 2.60296e-07 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27427 | 0.27427 | 0.27427 | 0.0 | 86.59 Neigh | 0.0061719 | 0.0061719 | 0.0061719 | 0.0 | 1.95 Comm | 0.0084467 | 0.0084467 | 0.0084467 | 0.0 | 2.67 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.09 Other | | 0.02753 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 97080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97080 -515.84906 -515.84906 -143.9148 43.863524 -169.94843 -305.65949 -515.84906 0 97100 -515.84959 -515.84959 -42.960038 -149.60217 -10.516831 31.238884 -515.84959 0 97200 -515.84963 -515.84963 -3.4669997 -3.4980043 -6.7367987 -0.16619614 -515.84963 0 97300 -515.84963 -515.84963 -2.1980801 -2.8306877 0.20633445 -3.9698871 -515.84963 0 97400 -515.84963 -515.84963 1.6780244 1.8592557 0.60142147 2.5733959 -515.84963 0 97500 -515.84963 -515.84963 -0.014070884 0.014844943 -0.027797253 -0.029260341 -515.84963 0 97558 -515.84963 -515.84963 -0.0022968038 -0.016267895 -0.01784009 0.027217575 -515.84963 0 Loop time of 0.639458 on 1 procs for 478 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 = -515.84905966 -515.849632414 -515.849632414 Force two-norm initial, final = 0.304069 3.04152e-05 Force max component initial, final = 0.24168 2.15203e-05 Final line search alpha, max atom move = 1 2.15203e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55178 | 0.55178 | 0.55178 | 0.0 | 86.29 Neigh | 0.017266 | 0.017266 | 0.017266 | 0.0 | 2.70 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 2.58 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.09 Other | | 0.05321 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 97558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97558 -515.88752 -515.88752 -237.359 39.139353 -263.13504 -488.08131 -515.88752 0 97600 -515.88866 -515.88866 -2.0533834 -4.9902643 3.2793292 -4.449215 -515.88866 0 97700 -515.88871 -515.88871 0.079051091 0.58180568 3.7149995 -4.0596519 -515.88871 0 97800 -515.88871 -515.88871 0.79191116 1.2821227 -0.46381515 1.5574259 -515.88871 0 97900 -515.88871 -515.88871 -0.039507072 -0.46450395 0.071210039 0.27477269 -515.88871 0 97962 -515.88871 -515.88871 -0.00069078643 0.0079624625 0.012508136 -0.022542958 -515.88871 0 Loop time of 0.539843 on 1 procs for 404 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 = -515.887516291 -515.888712118 -515.888712118 Force two-norm initial, final = 0.470408 2.51594e-05 Force max component initial, final = 0.385876 1.78222e-05 Final line search alpha, max atom move = 1 1.78222e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43426 | 0.43426 | 0.43426 | 0.0 | 80.44 Neigh | 0.044212 | 0.044212 | 0.044212 | 0.0 | 8.19 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 2.87 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.09 Other | | 0.04531 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 97962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97962 -515.93614 -515.93614 -215.05578 195.56908 -317.67798 -523.05842 -515.93614 0 98000 -515.93754 -515.93754 -3.6664978 -9.7580343 -2.8817434 1.6402842 -515.93754 0 98100 -515.9376 -515.9376 0.83098784 0.36511914 -2.9394174 5.0672617 -515.9376 0 98200 -515.9376 -515.9376 0.24468083 -0.52484783 1.6917708 -0.43288051 -515.9376 0 98300 -515.9376 -515.9376 0.0036308894 0.082762477 0.079062868 -0.15093268 -515.9376 0 98340 -515.9376 -515.9376 0.0041238426 0.0032575578 0.0025285171 0.0065854529 -515.9376 0 Loop time of 0.501267 on 1 procs for 378 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 = -515.936137074 -515.937597765 -515.937597765 Force two-norm initial, final = 0.540719 7.25625e-06 Force max component initial, final = 0.413456 5.20566e-06 Final line search alpha, max atom move = 1 5.20566e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40941 | 0.40941 | 0.40941 | 0.0 | 81.67 Neigh | 0.024602 | 0.024602 | 0.024602 | 0.0 | 4.91 Comm | 0.013224 | 0.013224 | 0.013224 | 0.0 | 2.64 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.08 Other | | 0.05353 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 98340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98340 -515.98811 -515.98811 -171.37692 329.66923 -364.71841 -479.08158 -515.98811 0 98400 -515.98948 -515.98948 -51.606849 -57.68998 -98.64548 1.5149118 -515.98948 0 98500 -515.98951 -515.98951 0.39968986 -0.77677154 -0.216653 2.1924941 -515.98951 0 98600 -515.98951 -515.98951 0.13013511 0.053546696 0.59249443 -0.2556358 -515.98951 0 98700 -515.98951 -515.98951 0.0016871277 -0.00053625609 0.0013091365 0.0042885026 -515.98951 0 98800 -515.98951 -515.98951 0.0017957508 0.001287504 0.0027568008 0.0013429475 -515.98951 0 98900 -515.98951 -515.98951 1.375815e-07 -1.1119336e-07 -2.098281e-07 7.3376596e-07 -515.98951 0 99000 -515.98951 -515.98951 -3.7790076e-07 -2.9853467e-07 -4.1179889e-07 -4.2336872e-07 -515.98951 0 99100 -515.98951 -515.98951 -7.3584911e-09 -9.1092639e-09 -1.0831938e-08 -2.134272e-09 -515.98951 0 99118 -515.98951 -515.98951 -6.1063873e-09 -7.2031736e-09 -7.9547003e-09 -3.1612879e-09 -515.98951 0 Loop time of 1.47103 on 1 procs for 778 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 = -515.988107149 -515.989508628 -515.989508628 Force two-norm initial, final = 0.572632 1.31039e-11 Force max component initial, final = 0.378632 6.28674e-12 Final line search alpha, max atom move = 1 6.28674e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1788 | 1.1788 | 1.1788 | 0.0 | 80.14 Neigh | 0.030094 | 0.030094 | 0.030094 | 0.0 | 2.05 Comm | 0.042097 | 0.042097 | 0.042097 | 0.0 | 2.86 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.06 Other | | 0.219 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 99118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99118 -516.0347 -516.0347 -126.48548 423.104 -405.33685 -397.22359 -516.0347 0 99200 -516.03571 -516.03571 -7.5565505 -14.622911 3.0501939 -11.096935 -516.03571 0 99300 -516.03572 -516.03572 1.6846898 -1.152007 2.3723805 3.8336957 -516.03572 0 99400 -516.03572 -516.03572 0.90925003 1.8276217 1.4414377 -0.54130931 -516.03572 0 99500 -516.03572 -516.03572 0.023422259 0.04944457 -0.0093504371 0.030172643 -516.03572 0 99600 -516.03572 -516.03572 -0.0004008566 -0.0011070693 -0.00073194224 0.00063644174 -516.03572 0 99700 -516.03572 -516.03572 6.7042389e-07 1.8741121e-06 1.2914763e-06 -1.1543167e-06 -516.03572 0 99741 -516.03572 -516.03572 -2.9135418e-08 9.3040091e-07 -1.7596279e-07 -8.4184438e-07 -516.03572 0 Loop time of 0.695414 on 1 procs for 623 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 = -516.034696026 -516.035716141 -516.035716141 Force two-norm initial, final = 0.581003 1.02117e-09 Force max component initial, final = 0.334346 7.3499e-10 Final line search alpha, max atom move = 1 7.3499e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58658 | 0.58658 | 0.58658 | 0.0 | 84.35 Neigh | 0.015393 | 0.015393 | 0.015393 | 0.0 | 2.21 Comm | 0.017495 | 0.017495 | 0.017495 | 0.0 | 2.52 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.09 Other | | 0.0752 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99741 -516.06502 -516.06502 -101.58992 448.4699 -436.16597 -317.07368 -516.06502 0 99800 -516.06557 -516.06557 -6.7634866 2.8687559 -3.7925631 -19.366653 -516.06557 0 99900 -516.06558 -516.06558 -0.89892029 -2.5353004 -1.2348312 1.0733707 -516.06558 0 100000 -516.06558 -516.06558 1.5431741 1.9722506 -0.25831613 2.9155877 -516.06558 0 100100 -516.06558 -516.06558 0.14260714 -0.48370831 0.39957299 0.51195675 -516.06558 0 100200 -516.06558 -516.06558 0.012645879 -0.00072403094 -0.077634691 0.11629636 -516.06558 0 100226 -516.06558 -516.06558 0.0044843231 0.028078408 -0.0083973766 -0.0062280618 -516.06558 0 Loop time of 0.556166 on 1 procs for 485 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 = -516.06502009 -516.065579826 -516.065579826 Force two-norm initial, final = 0.563944 2.65173e-05 Force max component initial, final = 0.354357 2.21789e-05 Final line search alpha, max atom move = 1 2.21789e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46416 | 0.46416 | 0.46416 | 0.0 | 83.46 Neigh | 0.037059 | 0.037059 | 0.037059 | 0.0 | 6.66 Comm | 0.01341 | 0.01341 | 0.01341 | 0.0 | 2.41 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.08 Other | | 0.04096 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 100226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100226 -516.06986 -516.06986 -1.220684 461.41956 -431.75677 -33.324839 -516.06986 0 100300 -516.06995 -516.06995 -2.8151036 -1.7487292 -3.0749568 -3.6216249 -516.06995 0 100400 -516.06995 -516.06995 -0.02418989 0.029603112 -0.034594221 -0.067578561 -516.06995 0 100500 -516.06995 -516.06995 0.00032496378 0.00021369771 0.00057333551 0.00018785812 -516.06995 0 100582 -516.06995 -516.06995 0.000104542 0.00010613115 0.00010997082 9.7524032e-05 -516.06995 0 Loop time of 0.337602 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 = -516.069864373 -516.069950038 -516.069950038 Force two-norm initial, final = 0.500102 1.43504e-07 Force max component initial, final = 0.36456 8.69049e-08 Final line search alpha, max atom move = 1 8.69049e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29733 | 0.29733 | 0.29733 | 0.0 | 88.07 Neigh | 0.0025871 | 0.0025871 | 0.0025871 | 0.0 | 0.77 Comm | 0.0089171 | 0.0089171 | 0.0089171 | 0.0 | 2.64 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.10 Other | | 0.02839 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 100582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100582 -516.03997 -516.03997 59.047326 385.06143 -410.1517 202.23225 -516.03997 0 100600 -516.04036 -516.04036 -27.103173 -76.484041 44.109089 -48.934569 -516.04036 0 100700 -516.04038 -516.04038 -0.97057306 -0.69544799 -1.2839271 -0.93234411 -516.04038 0 100800 -516.04038 -516.04038 -0.043326271 0.035658505 -0.0057307901 -0.15990653 -516.04038 0 100900 -516.04038 -516.04038 0.061009805 0.05748699 0.026927643 0.098614781 -516.04038 0 101000 -516.04038 -516.04038 2.4102342e-06 2.7685844e-05 1.3347636e-05 -3.3802777e-05 -516.04038 0 101097 -516.04038 -516.04038 -1.9028976e-08 -2.4736757e-08 -1.1317707e-08 -2.1032463e-08 -516.04038 0 Loop time of 0.523322 on 1 procs for 515 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.039966421 -516.040381512 -516.040381512 Force two-norm initial, final = 0.483227 3.19083e-11 Force max component initial, final = 0.324053 1.95416e-11 Final line search alpha, max atom move = 1 1.95416e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44691 | 0.44691 | 0.44691 | 0.0 | 85.40 Neigh | 0.017883 | 0.017883 | 0.017883 | 0.0 | 3.42 Comm | 0.014709 | 0.014709 | 0.014709 | 0.0 | 2.81 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.09 Other | | 0.04324 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 101097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101097 -515.97168 -515.97168 220.11616 323.96569 -347.48646 683.86927 -515.97168 0 101100 -515.97222 -515.97222 148.2764 -570.27824 -56.809574 1071.917 -515.97222 0 101200 -515.97399 -515.97399 -6.6306273 -6.9670139 -14.340027 1.4151592 -515.97399 0 101300 -515.974 -515.974 0.41343325 -0.15597272 0.40655349 0.98971897 -515.974 0 101400 -515.974 -515.974 0.35319454 0.65751546 0.22254703 0.17952114 -515.974 0 101500 -515.974 -515.974 0.0002660522 0.0089474565 0.00073518836 -0.0088844882 -515.974 0 101600 -515.974 -515.974 -1.8940377e-05 -0.00018794315 -0.00044277439 0.00057389641 -515.974 0 101615 -515.974 -515.974 9.7130362e-05 6.4366561e-05 4.7206333e-05 0.00017981819 -515.974 0 Loop time of 0.986693 on 1 procs for 518 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 = -515.971680668 -515.973995529 -515.973995529 Force two-norm initial, final = 0.701328 2.32862e-07 Force max component initial, final = 0.540338 1.42066e-07 Final line search alpha, max atom move = 1 1.42066e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82696 | 0.82696 | 0.82696 | 0.0 | 83.81 Neigh | 0.04476 | 0.04476 | 0.04476 | 0.0 | 4.54 Comm | 0.036438 | 0.036438 | 0.036438 | 0.0 | 3.69 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.06 Other | | 0.07787 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 101615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101615 -515.86952 -515.86952 415.43116 257.38967 -250.79847 1239.7023 -515.86952 0 101700 -515.87544 -515.87544 6.784734 6.7411258 6.3419556 7.2711205 -515.87544 0 101800 -515.87547 -515.87547 4.7465687 -0.1811018 15.243897 -0.82308887 -515.87547 0 101900 -515.87547 -515.87547 -0.43099452 0.13479277 -0.41411471 -1.0136616 -515.87547 0 102000 -515.87547 -515.87547 0.28467447 -0.65485361 0.54599592 0.96288111 -515.87547 0 102100 -515.87547 -515.87547 0.016331116 0.00743863 -0.0044597345 0.046014451 -515.87547 0 102193 -515.87547 -515.87547 -0.00016992816 -0.00012813929 -0.00014195117 -0.00023969402 -515.87547 0 Loop time of 0.629628 on 1 procs for 578 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869515951 -515.875473794 -515.875473794 Force two-norm initial, final = 1.08922 3.52721e-07 Force max component initial, final = 0.979671 1.89394e-07 Final line search alpha, max atom move = 1 1.89394e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50714 | 0.50714 | 0.50714 | 0.0 | 80.55 Neigh | 0.053258 | 0.053258 | 0.053258 | 0.0 | 8.46 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 2.98 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.09 Other | | 0.0498 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 102193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102193 -515.74563 -515.74563 573.4775 183.36889 -144.24768 1681.3113 -515.74563 0 102200 -515.75258 -515.75258 219.25134 -54.504494 -132.82475 845.08327 -515.75258 0 102300 -515.75545 -515.75545 -49.803806 -9.8942205 -107.09367 -32.423528 -515.75545 0 102400 -515.75548 -515.75548 -1.6952556 -0.69333616 -4.517127 0.12469631 -515.75548 0 102500 -515.75548 -515.75548 0.039778046 -0.10056073 0.13384392 0.086050953 -515.75548 0 102600 -515.75548 -515.75548 -0.0017706536 -0.0031218023 0.01098968 -0.013179839 -515.75548 0 102700 -515.75548 -515.75548 0.00032112273 0.00034136373 0.00053485906 8.7145394e-05 -515.75548 0 102795 -515.75548 -515.75548 4.5612244e-06 3.4010974e-06 6.8167083e-06 3.4658675e-06 -515.75548 0 Loop time of 0.783425 on 1 procs for 602 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 = -515.745633178 -515.755477832 -515.755477832 Force two-norm initial, final = 1.42791 1.14476e-08 Force max component initial, final = 1.32905 5.39095e-09 Final line search alpha, max atom move = 1 5.39095e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6155 | 0.6155 | 0.6155 | 0.0 | 78.57 Neigh | 0.041353 | 0.041353 | 0.041353 | 0.0 | 5.28 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 2.39 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.07 Other | | 0.1071 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 102795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102795 -515.61404 -515.61404 665.47579 128.89277 -55.271028 1922.8056 -515.61404 0 102800 -515.62228 -515.62228 -846.7741 -822.48348 -825.99371 -891.8451 -515.62228 0 102900 -515.62588 -515.62588 15.871579 20.694618 6.0364788 20.883641 -515.62588 0 103000 -515.62598 -515.62598 0.27645219 4.3418993 2.3852914 -5.8978341 -515.62598 0 103100 -515.62598 -515.62598 0.70187029 1.0164678 2.0934448 -1.0043018 -515.62598 0 103200 -515.62599 -515.62599 -0.2635316 -0.13854145 -0.45170886 -0.2003445 -515.62599 0 103300 -515.62599 -515.62599 -0.059091779 -0.059037182 -0.067981274 -0.050256882 -515.62599 0 103400 -515.62599 -515.62599 7.5132868e-05 0.00010219937 5.0184955e-05 7.3014278e-05 -515.62599 0 103500 -515.62599 -515.62599 2.3271999e-08 -6.9705437e-08 8.6420539e-09 1.3087938e-07 -515.62599 0 103600 -515.62599 -515.62599 -3.1074879e-09 6.4478884e-10 1.9600546e-08 -2.9567798e-08 -515.62599 0 Loop time of 0.962667 on 1 procs for 805 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 = -515.614036138 -515.625985097 -515.625985097 Force two-norm initial, final = 1.62002 3.48327e-11 Force max component initial, final = 1.52057 2.33798e-11 Final line search alpha, max atom move = 1 2.33798e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83918 | 0.83918 | 0.83918 | 0.0 | 87.17 Neigh | 0.033854 | 0.033854 | 0.033854 | 0.0 | 3.52 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 2.37 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.08 Other | | 0.06591 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103600 -515.48357 -515.48357 650.86547 -12.216915 -38.159983 2002.9733 -515.48357 0 103700 -515.49598 -515.49598 -113.82458 -197.33504 -1.2470543 -142.89163 -515.49598 0 103800 -515.49605 -515.49605 2.0437774 5.4057025 4.555888 -3.8302583 -515.49605 0 103900 -515.49605 -515.49605 0.49183601 -0.89655725 1.3306032 1.0414621 -515.49605 0 104000 -515.49605 -515.49605 -0.52784887 -0.41930617 -0.85270536 -0.31153508 -515.49605 0 104100 -515.49605 -515.49605 -0.066175202 0.12590215 -0.16817976 -0.15624799 -515.49605 0 104149 -515.49605 -515.49605 0.017212344 0.0077861562 0.029508936 0.01434194 -515.49605 0 Loop time of 0.638381 on 1 procs for 549 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 = -515.483572764 -515.496050279 -515.496050279 Force two-norm initial, final = 1.68004 2.76452e-05 Force max component initial, final = 1.5847 2.3357e-05 Final line search alpha, max atom move = 1 2.3357e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51737 | 0.51737 | 0.51737 | 0.0 | 81.04 Neigh | 0.046863 | 0.046863 | 0.046863 | 0.0 | 7.34 Comm | 0.024226 | 0.024226 | 0.024226 | 0.0 | 3.79 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.09 Other | | 0.04928 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 104149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104149 -515.36112 -515.36112 665.63131 -24.554396 24.753231 1996.6951 -515.36112 0 104200 -515.3728 -515.3728 -31.820885 -20.985433 -63.058091 -11.419133 -515.3728 0 104300 -515.37316 -515.37316 4.1726972 9.0567363 0.50275514 2.9586001 -515.37316 0 104400 -515.37316 -515.37316 -1.0472235 -0.43033598 -2.223384 -0.48795049 -515.37316 0 104500 -515.37316 -515.37316 -0.74684241 -0.76272844 -0.73552904 -0.74226975 -515.37316 0 104600 -515.37316 -515.37316 0.19665679 0.42857562 0.17962177 -0.018227014 -515.37316 0 104700 -515.37316 -515.37316 0.041473554 0.027801876 0.02673571 0.069883076 -515.37316 0 104800 -515.37316 -515.37316 0.048853922 0.093120462 -0.025779133 0.079220435 -515.37316 0 104900 -515.37316 -515.37316 -0.032345717 -0.0045250139 0.032982954 -0.12549509 -515.37316 0 104936 -515.37316 -515.37316 -0.01580795 -0.010048361 0.031930409 -0.069305898 -515.37316 0 Loop time of 0.87685 on 1 procs for 787 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 = -515.361120889 -515.373163155 -515.373163155 Force two-norm initial, final = 1.67174 6.16873e-05 Force max component initial, final = 1.58047 5.48537e-05 Final line search alpha, max atom move = 1 5.48537e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7348 | 0.7348 | 0.7348 | 0.0 | 83.80 Neigh | 0.033233 | 0.033233 | 0.033233 | 0.0 | 3.79 Comm | 0.025208 | 0.025208 | 0.025208 | 0.0 | 2.87 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.08 Other | | 0.08271 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 104936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104936 -515.25076 -515.25076 571.39997 -145.06283 17.860259 1841.4025 -515.25076 0 105000 -515.26064 -515.26064 -3.623584 9.2166179 -8.3106496 -11.77672 -515.26064 0 105100 -515.26088 -515.26088 -4.8242571 -3.1846393 -5.5362856 -5.7518464 -515.26088 0 105200 -515.26088 -515.26088 0.11213269 -0.40403972 0.53867728 0.20176052 -515.26088 0 105300 -515.26088 -515.26088 -0.17111175 0.27146011 -0.30653162 -0.47826373 -515.26088 0 105400 -515.26088 -515.26088 -0.068664262 -0.083493889 -0.10678927 -0.015709623 -515.26088 0 105409 -515.26088 -515.26088 0.027742083 0.14330448 -0.033311111 -0.026767126 -515.26088 0 Loop time of 0.720702 on 1 procs for 473 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 = -515.25076407 -515.260884272 -515.260884272 Force two-norm initial, final = 1.54416 0.000119181 Force max component initial, final = 1.45826 0.000113553 Final line search alpha, max atom move = 1 0.000113553 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51966 | 0.51966 | 0.51966 | 0.0 | 72.10 Neigh | 0.11264 | 0.11264 | 0.11264 | 0.0 | 15.63 Comm | 0.038604 | 0.038604 | 0.038604 | 0.0 | 5.36 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.07 Other | | 0.04919 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 105409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105409 -515.15298 -515.15298 529.18565 -134.99824 49.676454 1672.8788 -515.15298 0 105500 -515.16119 -515.16119 14.947546 -40.323883 55.706636 29.459886 -515.16119 0 105600 -515.16128 -515.16128 -2.6616943 -8.1800545 -2.8268825 3.021854 -515.16128 0 105700 -515.16129 -515.16129 -2.6409557 -3.0515878 -2.3911838 -2.4800955 -515.16129 0 105800 -515.16129 -515.16129 -0.033890726 0.30958513 -0.22053824 -0.19071907 -515.16129 0 105900 -515.16129 -515.16129 -2.8553346e-05 0.00014287492 -0.0004111329 0.00018259794 -515.16129 0 105901 -515.16129 -515.16129 0.00011106029 -5.2191105e-05 0.00045377589 -6.840393e-05 -515.16129 0 Loop time of 0.936024 on 1 procs for 492 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 = -515.152977905 -515.161285305 -515.161285305 Force two-norm initial, final = 1.40221 5.1276e-07 Force max component initial, final = 1.32538 3.59646e-07 Final line search alpha, max atom move = 1 3.59646e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76038 | 0.76038 | 0.76038 | 0.0 | 81.24 Neigh | 0.077956 | 0.077956 | 0.077956 | 0.0 | 8.33 Comm | 0.044956 | 0.044956 | 0.044956 | 0.0 | 4.80 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.05 Other | | 0.05215 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 105901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105901 -515.06969 -515.06969 460.83949 -111.97218 39.565975 1454.9247 -515.06969 0 106000 -515.07592 -515.07592 7.7086998 8.3474515 -4.1153003 18.893948 -515.07592 0 106100 -515.07595 -515.07595 0.34837657 1.9098745 -2.7813776 1.9166328 -515.07595 0 106200 -515.07595 -515.07595 -1.0856513 0.60347058 -2.6649382 -1.1954862 -515.07595 0 106300 -515.07595 -515.07595 0.11582946 -1.2504187 2.9074494 -1.3095423 -515.07595 0 106400 -515.07595 -515.07595 -0.028751442 -0.0088695221 -0.073143835 -0.0042409685 -515.07595 0 106432 -515.07595 -515.07595 -0.0010973025 -0.0024872858 -0.0028245991 0.0020199775 -515.07595 0 Loop time of 0.96996 on 1 procs for 531 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 = -515.069692693 -515.075952881 -515.075952881 Force two-norm initial, final = 1.21835 9.89002e-06 Force max component initial, final = 1.15318 2.45297e-06 Final line search alpha, max atom move = 1 2.45297e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77062 | 0.77062 | 0.77062 | 0.0 | 79.45 Neigh | 0.053355 | 0.053355 | 0.053355 | 0.0 | 5.50 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 1.83 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.06 Other | | 0.1276 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106432 -515.00063 -515.00063 388.51863 -76.107009 21.738201 1219.9247 -515.00063 0 106500 -515.00495 -515.00495 -74.511158 -7.0182648 -160.6744 -55.840807 -515.00495 0 106600 -515.00506 -515.00506 -3.2394639 -6.9945933 1.1776829 -3.9014812 -515.00506 0 106700 -515.00506 -515.00506 -2.6763148 -0.42560048 -3.0423468 -4.5609971 -515.00506 0 106800 -515.00506 -515.00506 0.37757317 0.5410934 0.25206086 0.33956525 -515.00506 0 106900 -515.00506 -515.00506 0.058889919 -0.036888847 0.12970803 0.083850576 -515.00506 0 107000 -515.00506 -515.00506 0.21249367 0.35125766 0.18454258 0.10168076 -515.00506 0 107100 -515.00506 -515.00506 0.044882043 0.048663048 0.06799398 0.0179891 -515.00506 0 107179 -515.00506 -515.00506 -0.024537765 0.032157098 -0.11917275 0.013402354 -515.00506 0 Loop time of 0.745892 on 1 procs for 747 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.000627325 -515.00505713 -515.00505713 Force two-norm initial, final = 1.01996 9.98815e-05 Force max component initial, final = 0.967274 9.45202e-05 Final line search alpha, max atom move = 1 9.45202e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63601 | 0.63601 | 0.63601 | 0.0 | 85.27 Neigh | 0.025975 | 0.025975 | 0.025975 | 0.0 | 3.48 Comm | 0.021291 | 0.021291 | 0.021291 | 0.0 | 2.85 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.10 Other | | 0.06177 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107179 -514.94599 -514.94599 333.76554 -21.658912 31.914855 991.04067 -514.94599 0 107200 -514.94861 -514.94861 -102.36059 179.95899 -271.28579 -215.75495 -514.94861 0 107300 -514.94894 -514.94894 -4.7861568 -6.5155176 1.6860119 -9.5289647 -514.94894 0 107400 -514.94894 -514.94894 -0.78276898 -1.8767484 -1.0074664 0.53590783 -514.94894 0 107500 -514.94894 -514.94894 -0.1869844 0.36248835 -0.19986992 -0.72357163 -514.94894 0 107578 -514.94894 -514.94894 -0.12346971 -0.098560781 0.017882446 -0.28973081 -514.94894 0 Loop time of 0.576783 on 1 procs for 399 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 = -514.945988011 -514.94894241 -514.94894241 Force two-norm initial, final = 0.827261 0.000245131 Force max component initial, final = 0.786043 0.000229797 Final line search alpha, max atom move = 1 0.000229797 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45838 | 0.45838 | 0.45838 | 0.0 | 79.47 Neigh | 0.030264 | 0.030264 | 0.030264 | 0.0 | 5.25 Comm | 0.012207 | 0.012207 | 0.012207 | 0.0 | 2.12 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.06 Other | | 0.07546 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 107578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107578 -514.90607 -514.90607 284.05159 46.438604 41.4381 764.27808 -514.90607 0 107600 -514.90766 -514.90766 39.237011 -65.826582 115.00811 68.529507 -514.90766 0 107700 -514.90785 -514.90785 -1.6825214 1.4029173 4.4714965 -10.921978 -514.90785 0 107800 -514.90785 -514.90785 -3.5286387 -4.1470697 -1.2317472 -5.2070991 -514.90785 0 107900 -514.90785 -514.90785 -0.034161628 -0.086471995 0.40450971 -0.42052259 -514.90785 0 108000 -514.90785 -514.90785 -0.020932759 -0.028677084 -0.017026779 -0.017094415 -514.90785 0 108062 -514.90785 -514.90785 -1.9250395e-05 -1.5184258e-05 -2.1224646e-05 -2.1342281e-05 -514.90785 0 Loop time of 0.49033 on 1 procs for 484 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.906066924 -514.907850218 -514.907850218 Force two-norm initial, final = 0.63922 3.00363e-08 Force max component initial, final = 0.606354 1.69325e-08 Final line search alpha, max atom move = 1 1.69325e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40499 | 0.40499 | 0.40499 | 0.0 | 82.60 Neigh | 0.031525 | 0.031525 | 0.031525 | 0.0 | 6.43 Comm | 0.014513 | 0.014513 | 0.014513 | 0.0 | 2.96 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.09 Other | | 0.03876 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108062 -514.88112 -514.88112 234.98755 113.39348 50.783875 540.78528 -514.88112 0 108100 -514.88199 -514.88199 8.9234496 12.357808 10.970181 3.4423604 -514.88199 0 108200 -514.88202 -514.88202 1.4107039 2.2461419 0.75118849 1.2347813 -514.88202 0 108300 -514.88202 -514.88202 0.33405242 0.68390856 0.49108825 -0.17283954 -514.88202 0 108374 -514.88202 -514.88202 0.093857019 0.20235615 0.034749767 0.044465144 -514.88202 0 Loop time of 0.346068 on 1 procs for 312 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.88112064 -514.882021155 -514.882021155 Force two-norm initial, final = 0.461358 0.000179602 Force max component initial, final = 0.429142 0.000160605 Final line search alpha, max atom move = 1 0.000160605 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28489 | 0.28489 | 0.28489 | 0.0 | 82.32 Neigh | 0.021597 | 0.021597 | 0.021597 | 0.0 | 6.24 Comm | 0.010291 | 0.010291 | 0.010291 | 0.0 | 2.97 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.09 Other | | 0.02891 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 108374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108374 -514.86923 -514.86923 105.89549 -7.0862945 59.567461 265.20531 -514.86923 0 108400 -514.86943 -514.86943 -3.1232276 -5.3844692 -4.3741713 0.38895773 -514.86943 0 108500 -514.86945 -514.86945 1.3987041 1.0654633 1.9742275 1.1564214 -514.86945 0 108600 -514.86945 -514.86945 0.56677818 0.47059182 0.74530628 0.48443644 -514.86945 0 108700 -514.86945 -514.86945 0.23830493 0.35201289 -0.032140872 0.39504277 -514.86945 0 108800 -514.86945 -514.86945 -0.019930497 -0.024191081 -0.019405982 -0.016194429 -514.86945 0 108900 -514.86945 -514.86945 -0.0018626765 -0.0030667125 -0.006796571 0.0042752539 -514.86945 0 108907 -514.86945 -514.86945 0.0024113993 0.0031812825 0.002458198 0.0015947175 -514.86945 0 Loop time of 0.731188 on 1 procs for 533 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 = -514.869229816 -514.869451946 -514.869451946 Force two-norm initial, final = 0.226163 3.46621e-06 Force max component initial, final = 0.210494 2.52524e-06 Final line search alpha, max atom move = 1 2.52524e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62079 | 0.62079 | 0.62079 | 0.0 | 84.90 Neigh | 0.017991 | 0.017991 | 0.017991 | 0.0 | 2.46 Comm | 0.026734 | 0.026734 | 0.026734 | 0.0 | 3.66 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.07 Other | | 0.06508 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 108907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108907 -514.86844 -514.86844 10.214293 9.421458 -0.98346404 22.204885 -514.86844 0 109000 -514.86844 -514.86844 0.007647652 -0.0036749956 0.01554835 0.011069601 -514.86844 0 109100 -514.86844 -514.86844 0.002678435 0.0032921617 0.0026462543 0.0020968889 -514.86844 0 109200 -514.86844 -514.86844 8.9024681e-07 -1.9820758e-06 -4.2701308e-06 8.9229471e-06 -514.86844 0 109300 -514.86844 -514.86844 -2.8749781e-08 -1.0403158e-07 2.3372493e-08 -5.5902545e-09 -514.86844 0 109400 -514.86844 -514.86844 -4.7469523e-10 -1.8724126e-09 3.8977466e-09 -3.4494197e-09 -514.86844 0 109404 -514.86844 -514.86844 -3.9316174e-09 -4.7248258e-09 -2.9771845e-09 -4.092842e-09 -514.86844 0 Loop time of 0.505072 on 1 procs for 497 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.868437406 -514.868439022 -514.868439022 Force two-norm initial, final = 0.0200082 7.62989e-12 Force max component initial, final = 0.0176256 3.75044e-12 Final line search alpha, max atom move = 1 3.75044e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44467 | 0.44467 | 0.44467 | 0.0 | 88.04 Neigh | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.30 Comm | 0.01359 | 0.01359 | 0.01359 | 0.0 | 2.69 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.11 Other | | 0.04464 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 109404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109404 -514.87869 -514.87869 -92.449668 19.667527 -75.994975 -221.02155 -514.87869 0 109500 -514.87885 -514.87885 0.33474355 -11.060453 0.58014558 11.484538 -514.87885 0 109600 -514.87885 -514.87885 -0.23420079 -0.23570679 -0.18619165 -0.28070395 -514.87885 0 109649 -514.87885 -514.87885 0.10131046 0.089095612 0.055879448 0.15895631 -514.87885 0 Loop time of 0.237571 on 1 procs for 245 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.878689797 -514.878849174 -514.878849174 Force two-norm initial, final = 0.194475 0.000223074 Force max component initial, final = 0.175442 0.000126174 Final line search alpha, max atom move = 1 0.000126174 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19937 | 0.19937 | 0.19937 | 0.0 | 83.92 Neigh | 0.012182 | 0.012182 | 0.012182 | 0.0 | 5.13 Comm | 0.0068426 | 0.0068426 | 0.0068426 | 0.0 | 2.88 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.09 Other | | 0.01891 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 109649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109649 -514.90136 -514.90136 -200.48439 -63.629231 -72.348748 -465.47518 -514.90136 0 109700 -514.90205 -514.90205 1.974979 12.53781 -17.120406 10.507533 -514.90205 0 109800 -514.90207 -514.90207 -0.69327048 0.067664719 -2.161974 0.014497833 -514.90207 0 109900 -514.90207 -514.90207 -0.32705473 -0.46351179 0.27223294 -0.78988534 -514.90207 0 110000 -514.90207 -514.90207 -0.18138451 -0.084565615 -0.17771132 -0.28187659 -514.90207 0 110100 -514.90207 -514.90207 -0.00055299189 0.012419274 -0.007139886 -0.0069383637 -514.90207 0 110200 -514.90207 -514.90207 -1.7657559e-05 -3.0229768e-05 -2.2796327e-05 5.3418812e-08 -514.90207 0 110300 -514.90207 -514.90207 7.5264659e-08 -2.1652475e-07 -1.4137416e-09 4.4373247e-07 -514.90207 0 110355 -514.90207 -514.90207 -1.5464316e-08 -2.1296421e-08 -1.4784908e-08 -1.031162e-08 -514.90207 0 Loop time of 0.982125 on 1 procs for 706 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.901355312 -514.902073722 -514.902073722 Force two-norm initial, final = 0.395587 2.3441e-11 Force max component initial, final = 0.369455 1.69007e-11 Final line search alpha, max atom move = 1 1.69007e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8762 | 0.8762 | 0.8762 | 0.0 | 89.21 Neigh | 0.028905 | 0.028905 | 0.028905 | 0.0 | 2.94 Comm | 0.019663 | 0.019663 | 0.019663 | 0.0 | 2.00 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.07 Other | | 0.05655 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 110355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110355 -514.93901 -514.93901 -262.83423 -49.227458 -63.237918 -676.03731 -514.93901 0 110400 -514.94048 -514.94048 -8.4721874 -3.278681 1.2137164 -23.351598 -514.94048 0 110500 -514.94055 -514.94055 -3.3147425 0.80581135 2.5177694 -13.267808 -514.94055 0 110600 -514.94055 -514.94055 0.93607751 2.7511795 1.7827046 -1.7256516 -514.94055 0 110700 -514.94055 -514.94055 -0.11084395 -0.71225692 -2.2979018 2.6776268 -514.94055 0 110800 -514.94055 -514.94055 0.050962626 0.048560666 -0.053216235 0.15754345 -514.94055 0 110900 -514.94055 -514.94055 0.0011491336 -0.00052715748 0.0021152567 0.0018593014 -514.94055 0 110942 -514.94055 -514.94055 0.00035835516 5.8637687e-05 0.0039402426 -0.0029238148 -514.94055 0 Loop time of 0.691462 on 1 procs for 587 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 = -514.939008487 -514.940547806 -514.940547806 Force two-norm initial, final = 0.567629 3.92428e-06 Force max component initial, final = 0.536492 3.12625e-06 Final line search alpha, max atom move = 1 3.12625e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57844 | 0.57844 | 0.57844 | 0.0 | 83.65 Neigh | 0.040009 | 0.040009 | 0.040009 | 0.0 | 5.79 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 2.78 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.09 Other | | 0.05311 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 110942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110942 -514.99163 -514.99163 -299.68454 18.715704 -54.007884 -863.76145 -514.99163 0 111000 -514.99411 -514.99411 -30.005025 -37.852159 -31.936708 -20.226207 -514.99411 0 111100 -514.99419 -514.99419 0.42980619 -0.71713985 1.1100615 0.89649693 -514.99419 0 111200 -514.99419 -514.99419 0.51083078 1.023983 -0.52846372 1.0369731 -514.99419 0 111300 -514.99419 -514.99419 -0.45256941 -1.2110412 -0.15583925 0.0091722121 -514.99419 0 111400 -514.99419 -514.99419 -0.01106118 -0.023535156 -0.020955641 0.011307256 -514.99419 0 111500 -514.99419 -514.99419 -0.02589333 -0.019245768 -0.020738188 -0.037696034 -514.99419 0 111554 -514.99419 -514.99419 -0.013017631 0.007137966 -0.043974309 -0.0022165498 -514.99419 0 Loop time of 0.850683 on 1 procs for 612 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 = -514.991626457 -514.99418666 -514.99418666 Force two-norm initial, final = 0.722656 3.67831e-05 Force max component initial, final = 0.685312 3.48808e-05 Final line search alpha, max atom move = 1 3.48808e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70107 | 0.70107 | 0.70107 | 0.0 | 82.41 Neigh | 0.030215 | 0.030215 | 0.030215 | 0.0 | 3.55 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 2.21 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.07 Other | | 0.09988 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 111554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111554 -515.05893 -515.05893 -339.2228 72.950755 -44.294891 -1046.3243 -515.05893 0 111600 -515.06251 -515.06251 -36.462625 -84.277788 -50.133419 25.02333 -515.06251 0 111700 -515.06276 -515.06276 -0.88828694 6.3680866 -5.825641 -3.2073065 -515.06276 0 111800 -515.06277 -515.06277 2.4382382 3.2323449 -0.021365504 4.1037352 -515.06277 0 111900 -515.06277 -515.06277 1.7588241 -0.28566832 3.7111078 1.8510327 -515.06277 0 112000 -515.06277 -515.06277 0.24575703 -0.074933618 0.5168626 0.2953421 -515.06277 0 112100 -515.06277 -515.06277 0.020647081 0.054545847 0.023701869 -0.016306473 -515.06277 0 112200 -515.06277 -515.06277 0.00157148 0.0076300871 -0.00045267633 -0.0024629708 -515.06277 0 112300 -515.06277 -515.06277 -3.1493954e-07 -1.0139551e-05 -1.0191984e-05 1.9386716e-05 -515.06277 0 112367 -515.06277 -515.06277 1.6977457e-08 3.4169292e-07 -3.1631651e-07 2.5555959e-08 -515.06277 0 Loop time of 1.55374 on 1 procs for 813 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.058933576 -515.06276757 -515.06276757 Force two-norm initial, final = 0.87691 3.73208e-10 Force max component initial, final = 0.829936 2.70929e-10 Final line search alpha, max atom move = 1 2.70929e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3231 | 1.3231 | 1.3231 | 0.0 | 85.16 Neigh | 0.070595 | 0.070595 | 0.070595 | 0.0 | 4.54 Comm | 0.051103 | 0.051103 | 0.051103 | 0.0 | 3.29 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.05 Other | | 0.108 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 112367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112367 -515.14059 -515.14059 -396.42056 105.03636 -32.978809 -1261.3192 -515.14059 0 112400 -515.1455 -515.1455 -7.9229875 150.93462 44.646655 -219.35023 -515.1455 0 112500 -515.14594 -515.14594 38.735273 28.295181 6.9136956 80.996941 -515.14594 0 112600 -515.14595 -515.14595 0.82539409 2.7043011 -4.2242172 3.9960984 -515.14595 0 112700 -515.14595 -515.14595 -0.0086650712 -0.016841281 -4.6460575e-05 -0.0091074722 -515.14595 0 112709 -515.14595 -515.14595 0.0084002427 0.0028472656 0.0070637648 0.015289698 -515.14595 0 Loop time of 0.385792 on 1 procs for 342 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.140592867 -515.145952769 -515.145952769 Force two-norm initial, final = 1.05564 2.85185e-05 Force max component initial, final = 1.00016 1.21246e-05 Final line search alpha, max atom move = 1 1.21246e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3024 | 0.3024 | 0.3024 | 0.0 | 78.38 Neigh | 0.041473 | 0.041473 | 0.041473 | 0.0 | 10.75 Comm | 0.012232 | 0.012232 | 0.012232 | 0.0 | 3.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.09 Other | | 0.02927 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 112709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112709 -515.23611 -515.23611 -503.3441 101.20042 -80.253996 -1530.9787 -515.23611 0 112800 -515.24357 -515.24357 0.97798203 20.379 5.6686987 -23.113752 -515.24357 0 112900 -515.24359 -515.24359 -0.90588462 2.7562032 0.58960286 -6.06346 -515.24359 0 113000 -515.24359 -515.24359 -6.3257808 -5.7150564 -9.2566427 -4.0056432 -515.24359 0 113100 -515.24359 -515.24359 -0.89590552 -1.1103751 -0.34411787 -1.2332236 -515.24359 0 113200 -515.24359 -515.24359 -0.2166887 -0.82773814 0.036640744 0.14103131 -515.24359 0 113300 -515.24359 -515.24359 -0.1666646 -0.18041296 -0.12434222 -0.19523861 -515.24359 0 113400 -515.24359 -515.24359 -0.22089847 0.017482178 -0.67395563 -0.0062219516 -515.24359 0 113500 -515.24359 -515.24359 -0.0056985315 -0.013726334 0.0085531963 -0.011922457 -515.24359 0 113600 -515.24359 -515.24359 -0.00056146722 -0.000784625 -0.00036781681 -0.00053195984 -515.24359 0 113700 -515.24359 -515.24359 -1.1329883e-05 -7.389137e-05 5.607143e-06 3.4294578e-05 -515.24359 0 113779 -515.24359 -515.24359 -1.091394e-08 6.961216e-08 1.2180626e-07 -2.2416024e-07 -515.24359 0 Loop time of 1.82939 on 1 procs for 1070 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 = -515.23610554 -515.243592717 -515.243592717 Force two-norm initial, final = 1.27663 3.16579e-10 Force max component initial, final = 1.21356 1.77695e-10 Final line search alpha, max atom move = 1 1.77695e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5629 | 1.5629 | 1.5629 | 0.0 | 85.43 Neigh | 0.057656 | 0.057656 | 0.057656 | 0.0 | 3.15 Comm | 0.039311 | 0.039311 | 0.039311 | 0.0 | 2.15 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.07 Other | | 0.1681 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 113779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113779 -515.34484 -515.34484 -566.63151 93.388002 -52.6972 -1740.5853 -515.34484 0 113800 -515.35335 -515.35335 -62.669827 182.1432 -278.47181 -91.680873 -515.35335 0 113900 -515.35435 -515.35435 -56.127077 -61.566197 -103.60485 -3.2101822 -515.35435 0 114000 -515.35437 -515.35437 9.4190072 13.352948 14.14006 0.76401285 -515.35437 0 114100 -515.35437 -515.35437 -0.03680747 0.25851192 -0.20567728 -0.16325705 -515.35437 0 114200 -515.35437 -515.35437 1.990661e-05 0.00022408503 2.1182687e-05 -0.00018554788 -515.35437 0 114300 -515.35437 -515.35437 2.6796151e-05 1.2728823e-05 2.687852e-05 4.0781111e-05 -515.35437 0 114313 -515.35437 -515.35437 5.0989036e-06 4.4251758e-06 5.1878968e-06 5.6836381e-06 -515.35437 0 Loop time of 1.07279 on 1 procs for 534 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.34483585 -515.354370859 -515.354370859 Force two-norm initial, final = 1.44649 7.13201e-09 Force max component initial, final = 1.37914 4.50382e-09 Final line search alpha, max atom move = 1 4.50382e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91108 | 0.91108 | 0.91108 | 0.0 | 84.93 Neigh | 0.037419 | 0.037419 | 0.037419 | 0.0 | 3.49 Comm | 0.05105 | 0.05105 | 0.05105 | 0.0 | 4.76 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.05 Other | | 0.07252 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 114313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114313 -515.46611 -515.46611 -712.10247 -25.878679 -46.341595 -2064.0871 -515.46611 0 114400 -515.47888 -515.47888 33.01499 24.711281 36.250967 38.082722 -515.47888 0 114500 -515.47909 -515.47909 1.3071332 13.709512 -18.862891 9.0747786 -515.47909 0 114600 -515.47909 -515.47909 0.019539283 0.26800782 -0.092653773 -0.1167362 -515.47909 0 114700 -515.47909 -515.47909 -0.0030206837 0.14304131 -0.10090621 -0.051197148 -515.47909 0 114800 -515.47909 -515.47909 -5.5264368e-05 0.0011195105 -0.00090455046 -0.00038075316 -515.47909 0 114900 -515.47909 -515.47909 -3.6964581e-07 -8.4672877e-06 1.3338532e-06 6.0244971e-06 -515.47909 0 114923 -515.47909 -515.47909 1.2325086e-06 6.8148739e-06 2.8477317e-06 -5.9650799e-06 -515.47909 0 Loop time of 0.628984 on 1 procs for 610 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.466113873 -515.479092035 -515.479092035 Force two-norm initial, final = 1.70428 7.7371e-09 Force max component initial, final = 1.63472 5.3934e-09 Final line search alpha, max atom move = 1 5.3934e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51852 | 0.51852 | 0.51852 | 0.0 | 82.44 Neigh | 0.036741 | 0.036741 | 0.036741 | 0.0 | 5.84 Comm | 0.018251 | 0.018251 | 0.018251 | 0.0 | 2.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.05477 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 114923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114923 -515.60265 -515.60265 -724.12487 -61.698823 -12.559757 -2098.116 -515.60265 0 115000 -515.61612 -515.61612 30.97381 46.087878 -15.910063 62.743617 -515.61612 0 115100 -515.61629 -515.61629 -2.4180164 -8.8351898 3.4544975 -1.8733568 -515.61629 0 115200 -515.6163 -515.6163 -3.8495378 -7.4758704 -8.677878 4.605135 -515.6163 0 115300 -515.6163 -515.6163 0.22870358 -0.40717672 0.062141136 1.0311463 -515.6163 0 115400 -515.6163 -515.6163 -0.20211358 0.56093648 -1.3633723 0.19609513 -515.6163 0 115500 -515.6163 -515.6163 -0.035715904 0.019307222 -0.029290968 -0.097163968 -515.6163 0 115600 -515.6163 -515.6163 -0.20401006 -0.04313843 -0.34741505 -0.22147669 -515.6163 0 115656 -515.6163 -515.6163 0.022558751 -0.024676391 -0.055332651 0.14768529 -515.6163 0 Loop time of 0.900199 on 1 procs for 733 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 = -515.60265043 -515.616304307 -515.616304307 Force two-norm initial, final = 1.73644 0.000127312 Force max component initial, final = 1.66071 0.000116913 Final line search alpha, max atom move = 1 0.000116913 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73406 | 0.73406 | 0.73406 | 0.0 | 81.54 Neigh | 0.071861 | 0.071861 | 0.071861 | 0.0 | 7.98 Comm | 0.024653 | 0.024653 | 0.024653 | 0.0 | 2.74 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.08 Other | | 0.06879 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 115656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115656 -515.74442 -515.74442 -722.77943 -141.16275 20.381651 -2047.5572 -515.74442 0 115700 -515.75704 -515.75704 -22.747486 -3.0487931 -51.020532 -14.173132 -515.75704 0 115800 -515.75768 -515.75768 4.8315191 1.7649278 4.0471485 8.6824809 -515.75768 0 115900 -515.75769 -515.75769 -1.2955336 0.96080074 -3.0020053 -1.8453962 -515.75769 0 116000 -515.75769 -515.75769 -0.42296041 -0.63939731 -0.4389027 -0.1905812 -515.75769 0 116100 -515.75769 -515.75769 0.0012543769 0.0014308016 0.001280565 0.0010517642 -515.75769 0 116200 -515.75769 -515.75769 8.3227796e-06 6.5349938e-06 8.1746881e-06 1.0258657e-05 -515.75769 0 116300 -515.75769 -515.75769 -1.0709514e-08 -1.0675262e-08 -1.5118064e-08 -6.3352171e-09 -515.75769 0 116317 -515.75769 -515.75769 1.3540935e-09 -5.5445024e-09 -2.0797172e-10 9.8147546e-09 -515.75769 0 Loop time of 0.806497 on 1 procs for 661 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 = -515.744420179 -515.757687525 -515.757687525 Force two-norm initial, final = 1.70099 1.45551e-11 Force max component initial, final = 1.6198 7.76545e-12 Final line search alpha, max atom move = 1 7.76545e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6409 | 0.6409 | 0.6409 | 0.0 | 79.47 Neigh | 0.036793 | 0.036793 | 0.036793 | 0.0 | 4.56 Comm | 0.052384 | 0.052384 | 0.052384 | 0.0 | 6.50 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Other | | 0.07562 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 116317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116317 -515.88205 -515.88205 -665.28101 -218.11311 89.173275 -1866.9032 -515.88205 0 116400 -515.89303 -515.89303 -80.831925 -194.69954 -35.234574 -12.561658 -515.89303 0 116500 -515.89317 -515.89317 -0.82323418 -12.171548 4.467334 5.2345114 -515.89317 0 116600 -515.89317 -515.89317 -1.2889818 2.4512015 -1.0105496 -5.3075974 -515.89317 0 116700 -515.89318 -515.89318 -0.047092466 -0.00079120159 -1.0502473 0.90976111 -515.89318 0 116800 -515.89318 -515.89318 0.024219 0.10734582 -0.025842825 -0.008845997 -515.89318 0 116900 -515.89318 -515.89318 0.020476666 0.0097138566 0.027915721 0.023800419 -515.89318 0 116994 -515.89318 -515.89318 0.00023340798 0.00011537803 0.00028482721 0.00030001869 -515.89318 0 Loop time of 0.904792 on 1 procs for 677 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 = -515.88204548 -515.893175296 -515.893175296 Force two-norm initial, final = 1.56131 3.69957e-07 Force max component initial, final = 1.47611 2.37254e-07 Final line search alpha, max atom move = 1 2.37254e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72893 | 0.72893 | 0.72893 | 0.0 | 80.56 Neigh | 0.066529 | 0.066529 | 0.066529 | 0.0 | 7.35 Comm | 0.028198 | 0.028198 | 0.028198 | 0.0 | 3.12 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.10 Other | | 0.08013 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116994 -516.00113 -516.00113 -542.90822 -288.13367 195.20996 -1535.8009 -516.00113 0 117000 -516.00625 -516.00625 30.388706 20.493434 -17.491484 88.164169 -516.00625 0 117100 -516.00864 -516.00864 -6.3588558 -17.448018 -5.3744283 3.7458786 -516.00864 0 117200 -516.00868 -516.00868 -0.033807097 -1.7872704 -1.0535746 2.7394238 -516.00868 0 117300 -516.00868 -516.00868 1.1663338 0.81829171 3.1009174 -0.42020772 -516.00868 0 117400 -516.00868 -516.00868 0.63957756 0.68323184 -0.040373481 1.2758743 -516.00868 0 117500 -516.00868 -516.00868 0.023886369 0.069676669 0.027154533 -0.025172095 -516.00868 0 117591 -516.00868 -516.00868 0.0097010924 0.0066141171 0.0070358062 0.015453354 -516.00868 0 Loop time of 0.673746 on 1 procs for 597 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 = -516.00112659 -516.008683078 -516.008683078 Force two-norm initial, final = 1.30632 2.16598e-05 Force max component initial, final = 1.21377 1.22149e-05 Final line search alpha, max atom move = 1 1.22149e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55641 | 0.55641 | 0.55641 | 0.0 | 82.58 Neigh | 0.039556 | 0.039556 | 0.039556 | 0.0 | 5.87 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 2.70 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.09 Other | | 0.05888 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 117591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117591 -516.08769 -516.08769 -384.11643 -375.66901 305.0503 -1081.7306 -516.08769 0 117600 -516.09067 -516.09067 27.256005 574.07108 -73.916944 -418.38612 -516.09067 0 117700 -516.09143 -516.09143 12.185986 7.0908709 -1.5599505 31.027039 -516.09143 0 117800 -516.09144 -516.09144 -3.4230206 -2.7783247 -1.3693658 -6.1213713 -516.09144 0 117900 -516.09144 -516.09144 -0.12778052 -0.96041145 -1.7853789 2.3624488 -516.09144 0 118000 -516.09144 -516.09144 -0.053193482 0.15250788 -0.0014768211 -0.31061151 -516.09144 0 118100 -516.09144 -516.09144 -0.00011566665 -0.0088260164 -0.0025960175 0.011075034 -516.09144 0 118200 -516.09144 -516.09144 -2.4003953e-05 -8.4006994e-07 4.8866936e-06 -7.6058483e-05 -516.09144 0 118300 -516.09144 -516.09144 -8.1253855e-07 4.5280491e-06 -4.2108776e-06 -2.7547871e-06 -516.09144 0 118376 -516.09144 -516.09144 1.347085e-07 2.085197e-07 1.4989039e-08 1.8061676e-07 -516.09144 0 Loop time of 0.825547 on 1 procs for 785 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.087685249 -516.09143959 -516.09143959 Force two-norm initial, final = 0.978233 2.21181e-10 Force max component initial, final = 0.854611 1.64712e-10 Final line search alpha, max atom move = 1 1.64712e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68934 | 0.68934 | 0.68934 | 0.0 | 83.50 Neigh | 0.041238 | 0.041238 | 0.041238 | 0.0 | 5.00 Comm | 0.02441 | 0.02441 | 0.02441 | 0.0 | 2.96 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.10 Other | | 0.06958 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118376 -516.13295 -516.13295 -202.4045 -455.68627 403.95602 -555.48326 -516.13295 0 118400 -516.13383 -516.13383 -55.897266 3.2358681 -100.99812 -69.929543 -516.13383 0 118500 -516.13398 -516.13398 0.21567873 -2.7113442 -1.1072413 4.4656217 -516.13398 0 118600 -516.13398 -516.13398 0.095138571 -1.2843318 0.61293708 0.9568104 -516.13398 0 118700 -516.13398 -516.13398 -0.10540316 -0.11445163 -0.10985325 -0.091904598 -516.13398 0 118800 -516.13398 -516.13398 0.024345421 -0.016277491 -0.0058053507 0.095119103 -516.13398 0 118830 -516.13398 -516.13398 -0.00087430293 0.015968911 -0.0074744112 -0.011117408 -516.13398 0 Loop time of 0.523041 on 1 procs for 454 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 = -516.132948355 -516.133980115 -516.133980115 Force two-norm initial, final = 0.66733 1.66871e-05 Force max component initial, final = 0.438752 1.26138e-05 Final line search alpha, max atom move = 1 1.26138e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43447 | 0.43447 | 0.43447 | 0.0 | 83.07 Neigh | 0.032867 | 0.032867 | 0.032867 | 0.0 | 6.28 Comm | 0.014296 | 0.014296 | 0.014296 | 0.0 | 2.73 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.08 Other | | 0.04087 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 118830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118830 -516.13651 -516.13651 -21.185128 -503.12834 475.53186 -35.958906 -516.13651 0 118900 -516.13661 -516.13661 -0.79939861 -0.44826183 -0.72588867 -1.2240453 -516.13661 0 119000 -516.13661 -516.13661 -0.28933101 -0.36781181 -0.085929766 -0.41425146 -516.13661 0 119100 -516.13661 -516.13661 0.076201853 0.24110896 0.0064322916 -0.018935688 -516.13661 0 119200 -516.13661 -516.13661 0.0089410344 -0.048926003 -0.018060125 0.093809232 -516.13661 0 119300 -516.13661 -516.13661 0.00025763166 0.00070735798 -0.001171711 0.001237248 -516.13661 0 119400 -516.13661 -516.13661 -2.5684784e-06 -2.8333129e-06 -2.8004294e-06 -2.0716931e-06 -516.13661 0 119460 -516.13661 -516.13661 -1.729826e-07 1.2465283e-07 -1.8330728e-07 -4.6029334e-07 -516.13661 0 Loop time of 0.603693 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.136514348 -516.136612788 -516.136612788 Force two-norm initial, final = 0.547552 7.53357e-10 Force max component initial, final = 0.397352 3.63522e-10 Final line search alpha, max atom move = 1 3.63522e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53262 | 0.53262 | 0.53262 | 0.0 | 88.23 Neigh | 0.0021784 | 0.0021784 | 0.0021784 | 0.0 | 0.36 Comm | 0.016207 | 0.016207 | 0.016207 | 0.0 | 2.68 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.10 Other | | 0.05198 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 119460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119460 -516.09648 -516.09648 188.66682 36.900829 0.42599742 528.67362 -516.09648 0 119500 -516.09728 -516.09728 -27.810096 -57.211975 -5.2789672 -20.939346 -516.09728 0 119600 -516.09733 -516.09733 0.14996797 3.5335098 -0.81715418 -2.2664517 -516.09733 0 119700 -516.09733 -516.09733 0.49211576 0.78262012 0.41881156 0.2749156 -516.09733 0 119800 -516.09733 -516.09733 0.17942684 0.32106635 -0.048186821 0.265401 -516.09733 0 119900 -516.09733 -516.09733 -7.6146289e-05 -0.00055959965 -0.00013944613 0.00047060691 -516.09733 0 119961 -516.09733 -516.09733 0.0001648065 0.00045535015 0.0001755687 -0.00013649935 -516.09733 0 Loop time of 0.850837 on 1 procs for 501 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 = -516.09648211 -516.097325724 -516.097325724 Force two-norm initial, final = 0.441555 4.15709e-07 Force max component initial, final = 0.417522 3.5966e-07 Final line search alpha, max atom move = 1 3.5966e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70731 | 0.70731 | 0.70731 | 0.0 | 83.13 Neigh | 0.068795 | 0.068795 | 0.068795 | 0.0 | 8.09 Comm | 0.015538 | 0.015538 | 0.015538 | 0.0 | 1.83 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.06 Other | | 0.05863 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 119961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119961 -516.05918 -516.05918 165.6722 -477.15944 471.36933 502.80671 -516.05918 0 120000 -516.06 -516.06 -14.412531 -87.208174 9.7630999 34.207481 -516.06 0 120100 -516.06003 -516.06003 0.8062328 1.2889984 0.27261697 0.85708303 -516.06003 0 120200 -516.06003 -516.06003 -0.24656994 -0.86719963 1.0134061 -0.88591633 -516.06003 0 120300 -516.06004 -516.06004 -0.26712917 -0.2645533 -0.044750008 -0.49208419 -516.06004 0 120400 -516.06004 -516.06004 0.0031539556 0.0076404404 -0.004721081 0.0065425076 -516.06004 0 120408 -516.06004 -516.06004 -0.022375892 -0.028361946 -0.017093325 -0.021672406 -516.06004 0 Loop time of 0.799637 on 1 procs for 447 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 = -516.059183625 -516.060035035 -516.060035035 Force two-norm initial, final = 0.675651 3.13074e-05 Force max component initial, final = 0.397136 2.24093e-05 Final line search alpha, max atom move = 1 2.24093e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65464 | 0.65464 | 0.65464 | 0.0 | 81.87 Neigh | 0.046605 | 0.046605 | 0.046605 | 0.0 | 5.83 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 3.17 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.06 Other | | 0.07248 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 120408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120408 -516.00206 -516.00206 272.87551 -424.57886 463.13638 780.06902 -516.00206 0 120500 -516.0039 -516.0039 25.52521 40.870258 20.465258 15.240114 -516.0039 0 120600 -516.00391 -516.00391 0.20829226 -1.2311216 2.4885383 -0.63253997 -516.00391 0 120700 -516.00391 -516.00391 0.24868138 0.061139485 -0.28285465 0.9677593 -516.00391 0 120800 -516.00391 -516.00391 -0.00017929692 0.0029892465 -0.0037537447 0.00022660742 -516.00391 0 120881 -516.00391 -516.00391 1.579983e-05 1.5999682e-05 1.6262779e-05 1.5137028e-05 -516.00391 0 Loop time of 0.500619 on 1 procs for 473 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 = -516.002055378 -516.003909159 -516.003909159 Force two-norm initial, final = 0.817623 2.35722e-08 Force max component initial, final = 0.616186 1.28462e-08 Final line search alpha, max atom move = 1 1.28462e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4205 | 0.4205 | 0.4205 | 0.0 | 84.00 Neigh | 0.026078 | 0.026078 | 0.026078 | 0.0 | 5.21 Comm | 0.013943 | 0.013943 | 0.013943 | 0.0 | 2.79 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.10 Other | | 0.03954 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 120881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120881 -515.93806 -515.93806 336.4482 -330.95421 425.69084 914.60797 -515.93806 0 120900 -515.94023 -515.94023 283.05088 234.76598 500.21684 114.16982 -515.94023 0 121000 -515.94049 -515.94049 -4.0265334 -3.7601506 -2.501858 -5.8175915 -515.94049 0 121100 -515.9405 -515.9405 2.3928741 4.6339354 2.816264 -0.27157713 -515.9405 0 121200 -515.9405 -515.9405 0.031171505 0.028486627 0.010203015 0.054824871 -515.9405 0 121300 -515.9405 -515.9405 -3.4718471e-05 -0.00044336351 0.00052882261 -0.00018961452 -515.9405 0 121400 -515.9405 -515.9405 -1.1928208e-05 -1.0869813e-05 -1.0592844e-05 -1.4321968e-05 -515.9405 0 121478 -515.9405 -515.9405 -5.3483923e-08 -2.6986221e-07 2.1059094e-07 -1.011805e-07 -515.9405 0 Loop time of 1.0594 on 1 procs for 597 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.93805937 -515.94049742 -515.94049742 Force two-norm initial, final = 0.87192 3.09503e-10 Force max component initial, final = 0.722575 2.13282e-10 Final line search alpha, max atom move = 1 2.13282e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91943 | 0.91943 | 0.91943 | 0.0 | 86.79 Neigh | 0.031914 | 0.031914 | 0.031914 | 0.0 | 3.01 Comm | 0.029355 | 0.029355 | 0.029355 | 0.0 | 2.77 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.05 Other | | 0.07807 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 121478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121478 -515.87701 -515.87701 364.70449 -204.67036 369.72476 929.05906 -515.87701 0 121500 -515.87913 -515.87913 20.587736 5.9760687 10.178079 45.60906 -515.87913 0 121600 -515.87944 -515.87944 -3.728005 -6.9163855 -16.429172 12.161542 -515.87944 0 121700 -515.87945 -515.87945 -0.098102693 0.18693919 -0.10596184 -0.37528543 -515.87945 0 121800 -515.87945 -515.87945 0.065005886 0.051673172 0.072387082 0.070957403 -515.87945 0 121900 -515.87945 -515.87945 -7.2007016e-06 -1.1429101e-05 -0.00031055746 0.00030038446 -515.87945 0 122000 -515.87945 -515.87945 4.5007304e-07 2.6394408e-06 1.7838833e-06 -3.0731049e-06 -515.87945 0 122010 -515.87945 -515.87945 -4.8721507e-07 -2.342497e-07 -3.4752421e-07 -8.798713e-07 -515.87945 0 Loop time of 0.992969 on 1 procs for 532 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 = -515.877005081 -515.879445899 -515.879445899 Force two-norm initial, final = 0.840606 9.01548e-10 Force max component initial, final = 0.734138 6.95235e-10 Final line search alpha, max atom move = 1 6.95235e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78667 | 0.78667 | 0.78667 | 0.0 | 79.22 Neigh | 0.067847 | 0.067847 | 0.067847 | 0.0 | 6.83 Comm | 0.037544 | 0.037544 | 0.037544 | 0.0 | 3.78 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.05 Other | | 0.1002 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 122010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122010 -515.82601 -515.82601 369.7586 -51.445584 304.6241 856.09728 -515.82601 0 122100 -515.82803 -515.82803 3.3840884 1.3004597 5.7149502 3.1368552 -515.82803 0 122200 -515.82803 -515.82803 0.81473527 -0.89511778 1.5751064 1.7642171 -515.82803 0 122300 -515.82803 -515.82803 0.15308297 0.0025647115 0.41864483 0.038039374 -515.82803 0 122400 -515.82803 -515.82803 -2.4708507e-05 -0.0066475957 0.0059654678 0.00060800235 -515.82803 0 122500 -515.82803 -515.82803 0.00010201223 0.00015113266 0.0001085918 4.6312235e-05 -515.82803 0 122600 -515.82803 -515.82803 9.9086384e-10 1.3956092e-07 1.6042519e-07 -2.9701351e-07 -515.82803 0 122687 -515.82803 -515.82803 5.3501233e-09 2.7547807e-09 -4.7415129e-09 1.8037102e-08 -515.82803 0 Loop time of 1.51993 on 1 procs for 677 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.826014279 -515.828031179 -515.828031179 Force two-norm initial, final = 0.750047 2.44376e-11 Force max component initial, final = 0.676633 1.42558e-11 Final line search alpha, max atom move = 1 1.42558e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3092 | 1.3092 | 1.3092 | 0.0 | 86.13 Neigh | 0.070637 | 0.070637 | 0.070637 | 0.0 | 4.65 Comm | 0.057739 | 0.057739 | 0.057739 | 0.0 | 3.80 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.05 Other | | 0.08147 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 122687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122687 -515.78877 -515.78877 280.76468 -53.204551 214.9767 680.52189 -515.78877 0 122700 -515.78974 -515.78974 -196.49624 -226.41816 -64.749987 -298.32056 -515.78974 0 122800 -515.78998 -515.78998 10.522939 12.037965 10.871286 8.6595676 -515.78998 0 122900 -515.78999 -515.78999 0.45510954 0.28668239 0.59724666 0.48139957 -515.78999 0 122903 -515.78999 -515.78999 -0.096318736 -0.095149339 -0.098798786 -0.095008082 -515.78999 0 Loop time of 0.281732 on 1 procs for 216 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 = -515.788769525 -515.789985249 -515.789985249 Force two-norm initial, final = 0.588198 0.000181397 Force max component initial, final = 0.537987 7.81188e-05 Final line search alpha, max atom move = 1 7.81188e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21944 | 0.21944 | 0.21944 | 0.0 | 77.89 Neigh | 0.037153 | 0.037153 | 0.037153 | 0.0 | 13.19 Comm | 0.0073032 | 0.0073032 | 0.0073032 | 0.0 | 2.59 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.07 Other | | 0.01757 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 122903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122903 -515.76524 -515.76524 188.09244 -47.711932 134.49261 477.49663 -515.76524 0 123000 -515.76579 -515.76579 0.55634036 -0.18250881 1.6222949 0.229235 -515.76579 0 123100 -515.76579 -515.76579 -1.6044973 -2.3787631 -2.3500368 -0.084691879 -515.76579 0 123200 -515.76579 -515.76579 -0.11911955 -0.31858153 0.078924581 -0.11770169 -515.76579 0 123261 -515.76579 -515.76579 -0.0035676239 0.059231579 -0.084520016 0.014585566 -515.76579 0 Loop time of 0.374055 on 1 procs for 358 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.765243559 -515.765789102 -515.765789102 Force two-norm initial, final = 0.407284 8.28181e-05 Force max component initial, final = 0.377551 6.68371e-05 Final line search alpha, max atom move = 1 6.68371e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30313 | 0.30313 | 0.30313 | 0.0 | 81.04 Neigh | 0.029531 | 0.029531 | 0.029531 | 0.0 | 7.89 Comm | 0.011803 | 0.011803 | 0.011803 | 0.0 | 3.16 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.09 Other | | 0.02918 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 123261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123261 -515.75419 -515.75419 93.696396 -40.6148 57.943704 263.76028 -515.75419 0 123300 -515.75431 -515.75431 3.1283352 -13.094635 11.856979 10.622661 -515.75431 0 123400 -515.75432 -515.75432 0.23394699 3.2879838 -1.0198854 -1.5662575 -515.75432 0 123500 -515.75432 -515.75432 -1.088197 -0.7284214 -1.6094389 -0.92673077 -515.75432 0 123600 -515.75432 -515.75432 -0.41701798 -0.51665202 -0.4670871 -0.26731482 -515.75432 0 123700 -515.75432 -515.75432 0.00047088973 0.0058126183 -0.0060825921 0.001682643 -515.75432 0 123800 -515.75432 -515.75432 4.9634209e-07 -3.358867e-05 2.5357782e-05 9.7199145e-06 -515.75432 0 123900 -515.75432 -515.75432 -9.3082038e-08 -7.9115957e-08 -1.2253957e-07 -7.7590588e-08 -515.75432 0 Loop time of 0.636025 on 1 procs for 639 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.754188928 -515.754316678 -515.754316678 Force two-norm initial, final = 0.220219 1.32414e-10 Force max component initial, final = 0.208577 9.69083e-11 Final line search alpha, max atom move = 1 9.69083e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55594 | 0.55594 | 0.55594 | 0.0 | 87.41 Neigh | 0.0084131 | 0.0084131 | 0.0084131 | 0.0 | 1.32 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 2.71 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.10 Other | | 0.05369 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 123900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123900 -515.7556 -515.7556 36.692942 48.571348 -10.689466 72.196943 -515.7556 0 124000 -515.75561 -515.75561 0.28328393 1.0754799 0.0055202397 -0.23114831 -515.75561 0 124100 -515.75561 -515.75561 0.0064477766 0.004536501 -0.049975436 0.064782265 -515.75561 0 124200 -515.75561 -515.75561 -0.0028693826 0.0056893415 0.008691792 -0.022989281 -515.75561 0 124225 -515.75561 -515.75561 -0.024413255 -0.014866731 -0.03386315 -0.024509883 -515.75561 0 Loop time of 0.310855 on 1 procs for 325 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755601964 -515.755612546 -515.755612546 Force two-norm initial, final = 0.0712799 3.55402e-05 Force max component initial, final = 0.0570955 2.6781e-05 Final line search alpha, max atom move = 1 2.6781e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27242 | 0.27242 | 0.27242 | 0.0 | 87.63 Neigh | 0.0032616 | 0.0032616 | 0.0032616 | 0.0 | 1.05 Comm | 0.0090742 | 0.0090742 | 0.0090742 | 0.0 | 2.92 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.10 Other | | 0.02575 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 124225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124225 -515.76921 -515.76921 -36.243897 91.431971 -79.869782 -120.29388 -515.76921 0 124300 -515.76937 -515.76937 -1.7467843 4.2329748 0.77946109 -10.252789 -515.76937 0 124400 -515.76937 -515.76937 0.010187204 0.025352539 0.067733656 -0.062524584 -515.76937 0 124449 -515.76937 -515.76937 -0.0023642907 0.010313223 -0.026238216 0.0088321202 -515.76937 0 Loop time of 0.21222 on 1 procs for 224 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.769210088 -515.769368045 -515.769368045 Force two-norm initial, final = 0.151524 2.75656e-05 Force max component initial, final = 0.095134 2.07501e-05 Final line search alpha, max atom move = 1 2.07501e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17955 | 0.17955 | 0.17955 | 0.0 | 84.61 Neigh | 0.0098066 | 0.0098066 | 0.0098066 | 0.0 | 4.62 Comm | 0.0064156 | 0.0064156 | 0.0064156 | 0.0 | 3.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.09 Other | | 0.01623 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124449 -515.79605 -515.79605 -151.81333 61.502494 -163.74996 -353.19253 -515.79605 0 124500 -515.79668 -515.79668 5.2854696 12.461436 0.56438833 2.8305851 -515.79668 0 124600 -515.7967 -515.7967 -0.1414503 0.60160209 -0.91429789 -0.11165511 -515.7967 0 124693 -515.7967 -515.7967 -0.037519095 0.0025996965 -0.098118369 -0.017038611 -515.7967 0 Loop time of 0.261037 on 1 procs for 244 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796053558 -515.796700914 -515.796700914 Force two-norm initial, final = 0.33596 8.06394e-05 Force max component initial, final = 0.279311 7.75865e-05 Final line search alpha, max atom move = 1 7.75865e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21366 | 0.21366 | 0.21366 | 0.0 | 81.85 Neigh | 0.018449 | 0.018449 | 0.018449 | 0.0 | 7.07 Comm | 0.0076869 | 0.0076869 | 0.0076869 | 0.0 | 2.94 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.09 Other | | 0.02096 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 124693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124693 -515.83602 -515.83602 -230.57938 42.862348 -238.02024 -496.58023 -515.83602 0 124700 -515.83691 -515.83691 -28.112074 -32.229415 -29.876004 -22.230804 -515.83691 0 124800 -515.83727 -515.83727 -1.0271996 2.6275023 -3.1650142 -2.544087 -515.83727 0 124900 -515.83727 -515.83727 0.032302341 0.69703332 -0.69794134 0.097815043 -515.83727 0 125000 -515.83727 -515.83727 0.011628544 0.0141809 0.010002677 0.010702055 -515.83727 0 125100 -515.83727 -515.83727 -7.672035e-05 0.0022034114 -0.0019698792 -0.00046369329 -515.83727 0 125200 -515.83727 -515.83727 -1.8149106e-07 -2.6738704e-07 -2.6433976e-07 -1.2746374e-08 -515.83727 0 125238 -515.83727 -515.83727 3.4415066e-08 1.3274662e-08 3.9860144e-08 5.0110393e-08 -515.83727 0 Loop time of 0.538752 on 1 procs for 545 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.83602426 -515.837268817 -515.837268817 Force two-norm initial, final = 0.469052 6.63328e-11 Force max component initial, final = 0.392659 3.96234e-11 Final line search alpha, max atom move = 1 3.96234e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45924 | 0.45924 | 0.45924 | 0.0 | 85.24 Neigh | 0.020149 | 0.020149 | 0.020149 | 0.0 | 3.74 Comm | 0.01508 | 0.01508 | 0.01508 | 0.0 | 2.80 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.09 Other | | 0.04367 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 125238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125238 -515.88694 -515.88694 -218.2923 178.45713 -288.54965 -544.78437 -515.88694 0 125300 -515.88848 -515.88848 10.261662 26.718219 22.680686 -18.613921 -515.88848 0 125400 -515.88852 -515.88852 -2.0194303 -1.7071842 -1.5719213 -2.7791853 -515.88852 0 125500 -515.88852 -515.88852 -1.1233413 -1.5332295 -0.3436007 -1.4931936 -515.88852 0 125600 -515.88852 -515.88852 0.26752511 0.38824608 0.34193597 0.072393281 -515.88852 0 125700 -515.88852 -515.88852 -0.0069607156 -0.048351282 -0.01294281 0.040411945 -515.88852 0 125747 -515.88852 -515.88852 -0.00052334729 -0.0064087821 0.0083526631 -0.0035139229 -515.88852 0 Loop time of 0.744038 on 1 procs for 509 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 = -515.886944218 -515.888520433 -515.888520433 Force two-norm initial, final = 0.542696 1.02986e-05 Force max component initial, final = 0.4307 6.60282e-06 Final line search alpha, max atom move = 1 6.60282e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58441 | 0.58441 | 0.58441 | 0.0 | 78.55 Neigh | 0.075495 | 0.075495 | 0.075495 | 0.0 | 10.15 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 2.87 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.07 Other | | 0.06217 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 134 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 : 125747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125747 -515.94239 -515.94239 -206.22394 296.20259 -338.01151 -576.86291 -515.94239 0 125800 -515.94399 -515.94399 -81.213114 -74.950409 -84.248783 -84.440149 -515.94399 0 125900 -515.94405 -515.94405 -0.23894708 3.0501103 7.5377207 -11.304672 -515.94405 0 126000 -515.94405 -515.94405 0.72434148 1.2711188 0.49915707 0.40274851 -515.94405 0 126100 -515.94405 -515.94405 -0.014062941 -0.15092677 0.017601593 0.091136351 -515.94405 0 126200 -515.94405 -515.94405 -0.00058614223 -0.00067302497 -0.00056137399 -0.00052402774 -515.94405 0 126204 -515.94405 -515.94405 6.8246487e-05 5.2855239e-05 0.00013425444 1.7629784e-05 -515.94405 0 Loop time of 0.497798 on 1 procs for 457 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.942392133 -515.944047485 -515.944047485 Force two-norm initial, final = 0.610839 3.10512e-07 Force max component initial, final = 0.455983 1.06117e-07 Final line search alpha, max atom move = 1 1.06117e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41046 | 0.41046 | 0.41046 | 0.0 | 82.45 Neigh | 0.031551 | 0.031551 | 0.031551 | 0.0 | 6.34 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 2.93 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.09 Other | | 0.04061 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 126204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126204 -515.99352 -515.99352 -194.67018 371.77184 -383.42496 -572.35741 -515.99352 0 126300 -515.99497 -515.99497 -1.8635071 17.823219 11.431119 -34.844859 -515.99497 0 126400 -515.99499 -515.99499 5.7582757 2.3313006 7.5778024 7.365724 -515.99499 0 126500 -515.99499 -515.99499 0.3752854 3.2203686 -1.1327223 -0.96179007 -515.99499 0 126600 -515.99499 -515.99499 -0.19138168 0.0037232835 -0.35622679 -0.22164154 -515.99499 0 126700 -515.99499 -515.99499 -0.017163578 -0.09967784 0.033205953 0.014981154 -515.99499 0 126800 -515.99499 -515.99499 -0.0056314933 -0.0069492642 -0.0093221026 -0.00062311316 -515.99499 0 126900 -515.99499 -515.99499 -0.00045542026 -0.00020781343 -0.00043547743 -0.00072296992 -515.99499 0 126949 -515.99499 -515.99499 2.5780658e-06 2.0660513e-05 1.9520634e-05 -3.2446949e-05 -515.99499 0 Loop time of 0.79072 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 = -515.993522982 -515.994994851 -515.994994851 Force two-norm initial, final = 0.644326 8.70712e-08 Force max component initial, final = 0.452353 2.56456e-08 Final line search alpha, max atom move = 1 2.56456e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65568 | 0.65568 | 0.65568 | 0.0 | 82.92 Neigh | 0.045804 | 0.045804 | 0.045804 | 0.0 | 5.79 Comm | 0.0228 | 0.0228 | 0.0228 | 0.0 | 2.88 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.09 Other | | 0.06559 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 100 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 : 126949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126949 -516.03034 -516.03034 -137.03402 417.99004 -403.80909 -425.28302 -516.03034 0 127000 -516.03113 -516.03113 -22.096463 -7.5736383 -17.972327 -40.743423 -516.03113 0 127100 -516.03118 -516.03118 1.7542787 1.5867528 0.77642716 2.8996561 -516.03118 0 127200 -516.03118 -516.03118 -1.05872 -1.4594054 -0.31426389 -1.4024908 -516.03118 0 127300 -516.03118 -516.03118 0.06101514 0.07076798 0.10167772 0.010599716 -516.03118 0 127400 -516.03118 -516.03118 0.0040230392 0.0031578661 0.0031289994 0.0057822522 -516.03118 0 127420 -516.03118 -516.03118 0.0022691686 0.0021430953 0.0025083874 0.0021560231 -516.03118 0 Loop time of 0.497022 on 1 procs for 471 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.03034405 -516.031177467 -516.031177467 Force two-norm initial, final = 0.58339 3.12266e-06 Force max component initial, final = 0.336068 1.98232e-06 Final line search alpha, max atom move = 1 1.98232e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42177 | 0.42177 | 0.42177 | 0.0 | 84.86 Neigh | 0.022134 | 0.022134 | 0.022134 | 0.0 | 4.45 Comm | 0.013523 | 0.013523 | 0.013523 | 0.0 | 2.72 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.03906 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 127420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127420 -516.04341 -516.04341 -31.528992 440.42116 -398.99706 -136.01108 -516.04341 0 127500 -516.04356 -516.04356 -1.5720225 -1.7855084 -0.92693145 -2.0036276 -516.04356 0 127600 -516.04356 -516.04356 -0.086641257 -0.1334452 0.31949383 -0.4459724 -516.04356 0 127700 -516.04356 -516.04356 0.032787576 0.0021583907 0.037361856 0.058842481 -516.04356 0 127800 -516.04356 -516.04356 -4.5690262e-05 -0.00013955117 3.7301584e-05 -3.48212e-05 -516.04356 0 127898 -516.04356 -516.04356 -3.7054921e-08 -1.1312589e-07 1.9764399e-08 -1.7803271e-08 -516.04356 0 Loop time of 0.577228 on 1 procs for 478 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 = -516.043411338 -516.043557129 -516.043557129 Force two-norm initial, final = 0.483335 2.34213e-10 Force max component initial, final = 0.347994 8.93623e-11 Final line search alpha, max atom move = 1 8.93623e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48748 | 0.48748 | 0.48748 | 0.0 | 84.45 Neigh | 0.0093629 | 0.0093629 | 0.0093629 | 0.0 | 1.62 Comm | 0.023207 | 0.023207 | 0.023207 | 0.0 | 4.02 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.08 Other | | 0.05665 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 127898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127898 -516.02278 -516.02278 79.875678 398.76598 -367.29826 208.15932 -516.02278 0 127900 -516.02285 -516.02285 23.773156 27.273445 38.786536 5.2594863 -516.02285 0 128000 -516.02306 -516.02306 -0.81172311 -0.11755624 -1.1146206 -1.2029925 -516.02306 0 128100 -516.02306 -516.02306 -0.61275551 -1.2391509 0.30950993 -0.90862559 -516.02306 0 128200 -516.02306 -516.02306 -0.24340772 -0.030147502 -0.5705207 -0.12955495 -516.02306 0 128300 -516.02306 -516.02306 0.00074977495 0.013848308 -0.047575336 0.035976353 -516.02306 0 128367 -516.02306 -516.02306 0.0029068963 0.0045520311 0.0022106218 0.001958036 -516.02306 0 Loop time of 0.453501 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.022783546 -516.023064848 -516.023064848 Force two-norm initial, final = 0.465399 4.43321e-06 Force max component initial, final = 0.315072 3.5962e-06 Final line search alpha, max atom move = 1 3.5962e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39079 | 0.39079 | 0.39079 | 0.0 | 86.17 Neigh | 0.012763 | 0.012763 | 0.012763 | 0.0 | 2.81 Comm | 0.012401 | 0.012401 | 0.012401 | 0.0 | 2.73 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.10 Other | | 0.03697 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 128367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128367 -515.96366 -515.96366 189.99685 311.36068 -319.00887 577.63873 -515.96366 0 128400 -515.96528 -515.96528 46.971444 -105.93673 77.127776 169.72329 -515.96528 0 128500 -515.96539 -515.96539 15.614655 1.9321191 14.160209 30.751636 -515.96539 0 128600 -515.96539 -515.96539 -0.28830878 -0.13417799 -0.7321285 0.0013801438 -515.96539 0 128700 -515.96539 -515.96539 0.018709359 0.081205182 -0.0032376424 -0.021839463 -515.96539 0 128800 -515.96539 -515.96539 2.7181593e-06 2.1448265e-05 1.6315036e-05 -2.9608824e-05 -515.96539 0 128900 -515.96539 -515.96539 1.376924e-06 1.4331663e-06 1.2461899e-06 1.4514159e-06 -515.96539 0 128934 -515.96539 -515.96539 3.8745984e-09 -2.7232358e-08 3.4898535e-08 3.9576187e-09 -515.96539 0 Loop time of 0.594975 on 1 procs for 567 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.963661477 -515.965389343 -515.965389343 Force two-norm initial, final = 0.613811 4.59799e-11 Force max component initial, final = 0.456426 2.75835e-11 Final line search alpha, max atom move = 1 2.75835e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50223 | 0.50223 | 0.50223 | 0.0 | 84.41 Neigh | 0.02558 | 0.02558 | 0.02558 | 0.0 | 4.30 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.84 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.10 Other | | 0.04956 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 128934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128934 -515.86961 -515.86961 379.49565 245.17827 -228.91091 1122.2196 -515.86961 0 129000 -515.87453 -515.87453 -8.0581795 1.1320375 21.769054 -47.07563 -515.87453 0 129100 -515.8746 -515.8746 2.608922 6.9545433 -1.7052371 2.5774598 -515.8746 0 129200 -515.8746 -515.8746 0.95752179 1.3000404 0.19910614 1.3734189 -515.8746 0 129300 -515.8746 -515.8746 0.0016110181 -0.012690881 -0.0058226734 0.023346609 -515.8746 0 129400 -515.8746 -515.8746 0.0023644643 0.011580223 0.0038516457 -0.008338476 -515.8746 0 129448 -515.8746 -515.8746 1.6247996e-06 4.062534e-05 4.5039872e-05 -8.0790813e-05 -515.8746 0 Loop time of 0.692919 on 1 procs for 514 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 = -515.869607039 -515.874604755 -515.874604755 Force two-norm initial, final = 0.989946 1.71293e-07 Force max component initial, final = 0.886856 6.38395e-08 Final line search alpha, max atom move = 1 6.38395e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5611 | 0.5611 | 0.5611 | 0.0 | 80.98 Neigh | 0.059273 | 0.059273 | 0.059273 | 0.0 | 8.55 Comm | 0.028109 | 0.028109 | 0.028109 | 0.0 | 4.06 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.07 Other | | 0.04383 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 129448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129448 -515.7518 -515.7518 544.83583 175.8735 -125.66122 1584.2952 -515.7518 0 129500 -515.7603 -515.7603 248.90309 244.80252 130.21614 371.69062 -515.7603 0 129600 -515.76067 -515.76067 -3.1222262 -7.6166497 -2.3441634 0.59413465 -515.76067 0 129700 -515.76068 -515.76068 -0.11002478 0.34893483 -4.7688382 4.089829 -515.76068 0 129800 -515.76068 -515.76068 0.30524576 -0.26420782 0.024483853 1.1554613 -515.76068 0 129900 -515.76068 -515.76068 -0.0012618252 0.0091839073 0.018517044 -0.031486427 -515.76068 0 130000 -515.76068 -515.76068 -5.4034737e-05 -0.00023502698 6.9456057e-06 6.597716e-05 -515.76068 0 130100 -515.76068 -515.76068 -4.4287561e-08 -4.3983015e-08 -4.7097913e-08 -4.1781753e-08 -515.76068 0 130146 -515.76068 -515.76068 -1.2077071e-09 3.1530999e-09 -3.8368958e-10 -6.3925318e-09 -515.76068 0 Loop time of 0.741874 on 1 procs for 698 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.751800902 -515.760678316 -515.760678316 Force two-norm initial, final = 1.34617 8.30923e-12 Force max component initial, final = 1.25237 5.05259e-12 Final line search alpha, max atom move = 1 5.05259e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59531 | 0.59531 | 0.59531 | 0.0 | 80.24 Neigh | 0.050534 | 0.050534 | 0.050534 | 0.0 | 6.81 Comm | 0.021605 | 0.021605 | 0.021605 | 0.0 | 2.91 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.09 Other | | 0.07363 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130146 -515.6245 -515.6245 629.99085 75.285405 -56.147185 1870.8343 -515.6245 0 130200 -515.63561 -515.63561 44.132442 -24.921243 90.932675 66.385894 -515.63561 0 130300 -515.63584 -515.63584 24.486224 13.259452 30.517396 29.681824 -515.63584 0 130400 -515.63585 -515.63585 0.10098313 1.0282379 0.85431204 -1.5796005 -515.63585 0 130500 -515.63585 -515.63585 -0.93361711 -0.60893802 -1.3413148 -0.85059849 -515.63585 0 130600 -515.63585 -515.63585 -0.63641972 -0.41174458 -0.83503995 -0.66247463 -515.63585 0 130700 -515.63585 -515.63585 -0.20668844 0.00076633611 -0.44976988 -0.17106179 -515.63585 0 130800 -515.63585 -515.63585 -0.079838661 -0.060307177 -0.083346996 -0.09586181 -515.63585 0 130900 -515.63585 -515.63585 0.077449776 0.03081702 0.15386441 0.047667895 -515.63585 0 131000 -515.63585 -515.63585 0.0012547726 0.0013037519 0.0016956684 0.00076489763 -515.63585 0 131100 -515.63585 -515.63585 1.6583421e-06 -2.1059013e-06 4.8060948e-06 2.2748329e-06 -515.63585 0 131200 -515.63585 -515.63585 5.0994877e-10 1.1257702e-08 1.395452e-08 -2.3682376e-08 -515.63585 0 131222 -515.63585 -515.63585 3.6622e-09 1.4874518e-08 9.7493351e-09 -1.3637253e-08 -515.63585 0 Loop time of 1.1978 on 1 procs for 1076 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 = -515.62449706 -515.63585099 -515.63585099 Force two-norm initial, final = 1.57199 1.81217e-11 Force max component initial, final = 1.47947 1.17697e-11 Final line search alpha, max atom move = 1 1.17697e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0243 | 1.0243 | 1.0243 | 0.0 | 85.51 Neigh | 0.051682 | 0.051682 | 0.051682 | 0.0 | 4.31 Comm | 0.031211 | 0.031211 | 0.031211 | 0.0 | 2.61 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.08 Other | | 0.08941 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131222 -515.49657 -515.49657 630.13124 -23.924431 -28.499355 1942.8175 -515.49657 0 131300 -515.50827 -515.50827 -5.355029 39.878297 -20.465431 -35.477952 -515.50827 0 131400 -515.50841 -515.50841 -6.6395706 -6.05148 -4.1873936 -9.6798381 -515.50841 0 131500 -515.50841 -515.50841 -3.3365664 0.16820448 -4.4883832 -5.6895204 -515.50841 0 131600 -515.50841 -515.50841 8.6538248 19.945793 7.7641138 -1.7484329 -515.50841 0 131700 -515.50841 -515.50841 0.9086626 -1.052765 2.7570467 1.0217062 -515.50841 0 131800 -515.50841 -515.50841 0.13315848 -0.042625382 0.24135736 0.20074347 -515.50841 0 131900 -515.50841 -515.50841 0.055852614 -0.020216341 0.060876815 0.12689737 -515.50841 0 132000 -515.50841 -515.50841 0.00047298452 0.0016481498 0.001381899 -0.0016110953 -515.50841 0 132100 -515.50841 -515.50841 6.4536934e-08 -2.2487317e-06 2.4393239e-06 3.0185994e-09 -515.50841 0 132200 -515.50841 -515.50841 -2.3173313e-08 -1.7864947e-08 2.9300527e-09 -5.4585045e-08 -515.50841 0 132238 -515.50841 -515.50841 1.7697827e-08 2.6064917e-08 -9.9514312e-09 3.6979994e-08 -515.50841 0 Loop time of 1.02291 on 1 procs for 1016 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.496570437 -515.508412054 -515.508412054 Force two-norm initial, final = 1.63015 3.70046e-11 Force max component initial, final = 1.53707 2.92535e-11 Final line search alpha, max atom move = 1 2.92535e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86909 | 0.86909 | 0.86909 | 0.0 | 84.96 Neigh | 0.040497 | 0.040497 | 0.040497 | 0.0 | 3.96 Comm | 0.028625 | 0.028625 | 0.028625 | 0.0 | 2.80 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.09 Other | | 0.08355 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 132238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132238 -515.37516 -515.37516 649.7048 -36.836209 32.331575 1953.619 -515.37516 0 132300 -515.38656 -515.38656 -47.510799 -178.44554 41.21009 -5.2969438 -515.38656 0 132400 -515.38681 -515.38681 3.4958181 3.7994603 -4.3733763 11.06137 -515.38681 0 132500 -515.38682 -515.38682 -0.70801977 -0.62428149 -2.4801272 0.98034939 -515.38682 0 132600 -515.38682 -515.38682 -1.4562859 -0.93746826 -2.1064618 -1.3249278 -515.38682 0 132700 -515.38682 -515.38682 -0.069647291 0.22276889 -0.19570702 -0.23600374 -515.38682 0 132800 -515.38682 -515.38682 -0.044549173 -0.033585733 -0.062898782 -0.037163003 -515.38682 0 132809 -515.38682 -515.38682 0.025643437 0.068577312 -0.066007624 0.074360624 -515.38682 0 Loop time of 0.605321 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.375163725 -515.386819482 -515.386819482 Force two-norm initial, final = 1.63636 9.91961e-05 Force max component initial, final = 1.54632 5.88529e-05 Final line search alpha, max atom move = 1 5.88529e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49544 | 0.49544 | 0.49544 | 0.0 | 81.85 Neigh | 0.040932 | 0.040932 | 0.040932 | 0.0 | 6.76 Comm | 0.018079 | 0.018079 | 0.018079 | 0.0 | 2.99 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.05021 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132809 -515.26608 -515.26608 577.20156 -127.48756 37.905222 1821.187 -515.26608 0 132900 -515.27598 -515.27598 6.6192099 10.508886 3.7832219 5.5655216 -515.27598 0 133000 -515.27603 -515.27603 -0.056681038 0.064100878 0.0025429847 -0.23668697 -515.27603 0 133100 -515.27604 -515.27604 0.24638464 0.11400598 1.0666365 -0.44148856 -515.27604 0 133200 -515.27604 -515.27604 0.068776163 0.27992352 0.044957989 -0.11855302 -515.27604 0 133300 -515.27604 -515.27604 0.0034415262 0.00086421703 0.0077203882 0.0017399733 -515.27604 0 133363 -515.27604 -515.27604 -0.0021498316 -0.0010355605 -0.0050885566 -0.00032537765 -515.27604 0 Loop time of 0.603225 on 1 procs for 554 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 = -515.266077323 -515.276035424 -515.276035424 Force two-norm initial, final = 1.52681 4.15834e-06 Force max component initial, final = 1.4422 4.03119e-06 Final line search alpha, max atom move = 1 4.03119e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49493 | 0.49493 | 0.49493 | 0.0 | 82.05 Neigh | 0.037462 | 0.037462 | 0.037462 | 0.0 | 6.21 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 3.74 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.09 Other | | 0.04762 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 133363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133363 -515.16931 -515.16931 509.78961 -142.20312 29.582889 1641.9891 -515.16931 0 133400 -515.17687 -515.17687 -11.867854 -39.288718 -8.4565141 12.14167 -515.17687 0 133500 -515.17731 -515.17731 -1.9569459 -14.15186 17.431928 -9.150906 -515.17731 0 133600 -515.17732 -515.17732 -0.057794417 4.9861862 -2.4515474 -2.708022 -515.17732 0 133700 -515.17732 -515.17732 -0.48684158 -0.7561703 -0.047901433 -0.656453 -515.17732 0 133800 -515.17732 -515.17732 0.08292308 0.065994981 0.0067452861 0.17602897 -515.17732 0 133900 -515.17732 -515.17732 0.040937215 0.085500031 -0.047616221 0.084927834 -515.17732 0 134000 -515.17732 -515.17732 0.026344611 0.0015048933 0.041164159 0.036364781 -515.17732 0 134100 -515.17732 -515.17732 0.0035638606 0.00035751456 0.0042187912 0.0061152759 -515.17732 0 134200 -515.17732 -515.17732 9.8438733e-07 1.1129643e-05 8.4784185e-06 -1.6654899e-05 -515.17732 0 134220 -515.17732 -515.17732 2.3334825e-07 -1.3306376e-07 -4.4770194e-07 1.2808105e-06 -515.17732 0 Loop time of 0.903257 on 1 procs for 857 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 = -515.169312786 -515.177317945 -515.177317945 Force two-norm initial, final = 1.37689 2.17529e-09 Force max component initial, final = 1.30086 1.01464e-09 Final line search alpha, max atom move = 1 1.01464e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7479 | 0.7479 | 0.7479 | 0.0 | 82.80 Neigh | 0.054392 | 0.054392 | 0.054392 | 0.0 | 6.02 Comm | 0.027466 | 0.027466 | 0.027466 | 0.0 | 3.04 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.09 Other | | 0.07247 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 134220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134220 -515.0858 -515.0858 440.15059 -121.31048 11.398837 1430.3634 -515.0858 0 134300 -515.09181 -515.09181 31.251509 -10.219852 72.586554 31.387825 -515.09181 0 134400 -515.09187 -515.09187 -0.05640265 0.14930988 -0.036806998 -0.28171083 -515.09187 0 134500 -515.09187 -515.09187 -0.57025198 -1.3064602 -0.29129566 -0.11300003 -515.09187 0 134600 -515.09187 -515.09187 0.062601717 0.096978432 0.08644808 0.0043786402 -515.09187 0 134700 -515.09187 -515.09187 0.062603251 0.19535974 -0.029432478 0.021882487 -515.09187 0 134800 -515.09187 -515.09187 8.9403432e-05 -0.0005041945 0.00027448973 0.00049791507 -515.09187 0 134900 -515.09187 -515.09187 0.0003163177 -0.00018408161 0.00027892994 0.00085410477 -515.09187 0 134994 -515.09187 -515.09187 -1.03948e-06 -1.9272923e-07 -1.3400443e-06 -1.5856666e-06 -515.09187 0 Loop time of 0.89732 on 1 procs for 774 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 = -515.085801657 -515.091874626 -515.091874626 Force two-norm initial, final = 1.19835 2.78718e-09 Force max component initial, final = 1.13365 1.25666e-09 Final line search alpha, max atom move = 1 1.25666e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74006 | 0.74006 | 0.74006 | 0.0 | 82.47 Neigh | 0.034259 | 0.034259 | 0.034259 | 0.0 | 3.82 Comm | 0.045807 | 0.045807 | 0.045807 | 0.0 | 5.10 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.08 Other | | 0.0763 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 134994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134994 -515.01624 -515.01624 384.33043 -80.285906 22.511849 1210.7653 -515.01624 0 135000 -515.01922 -515.01922 -9.7036408 15.494067 -4.4333173 -40.171672 -515.01922 0 135100 -515.0206 -515.0206 11.78643 30.784959 10.329798 -5.7554661 -515.0206 0 135200 -515.02061 -515.02061 2.871782 2.7601949 0.51991987 5.3352312 -515.02061 0 135300 -515.02061 -515.02061 0.69333735 1.0126078 -0.83756218 1.9049664 -515.02061 0 135400 -515.02061 -515.02061 -0.017274627 0.19081973 -0.35438962 0.11174601 -515.02061 0 135500 -515.02061 -515.02061 0.0032757729 0.0043208669 0.0027488874 0.0027575643 -515.02061 0 135600 -515.02061 -515.02061 0.00015083303 0.00026110102 0.00011273977 7.8658303e-05 -515.02061 0 135700 -515.02061 -515.02061 1.1115261e-05 1.0945226e-05 1.1643022e-05 1.0757536e-05 -515.02061 0 135797 -515.02061 -515.02061 -1.7988601e-08 -2.7727441e-08 -1.1050329e-08 -1.5188032e-08 -515.02061 0 Loop time of 0.810854 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.016242771 -515.020614702 -515.020614702 Force two-norm initial, final = 1.01271 3.02813e-11 Force max component initial, final = 0.959946 2.19916e-11 Final line search alpha, max atom move = 1 2.19916e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68958 | 0.68958 | 0.68958 | 0.0 | 85.04 Neigh | 0.028679 | 0.028679 | 0.028679 | 0.0 | 3.54 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 2.85 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.09 Other | | 0.06855 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135797 -514.9611 -514.9611 329.86637 -25.333145 31.226829 983.70543 -514.9611 0 135800 -514.96177 -514.96177 606.46565 224.17136 108.85003 1486.3756 -514.96177 0 135900 -514.96401 -514.96401 -1.5790528 0.086374003 -2.6222014 -2.2013311 -514.96401 0 136000 -514.96402 -514.96402 -1.007044 0.19646 -2.2988782 -0.91871376 -514.96402 0 136100 -514.96402 -514.96402 -1.427311 -1.6739503 -1.3489962 -1.2589864 -514.96402 0 136200 -514.96402 -514.96402 0.032677089 0.027356487 0.042474584 0.028200196 -514.96402 0 136300 -514.96402 -514.96402 0.020131326 0.025685001 0.027382015 0.0073269617 -514.96402 0 136400 -514.96402 -514.96402 0.00042640044 0.00018033847 0.00046027731 0.00063858553 -514.96402 0 136500 -514.96402 -514.96402 2.3611162e-07 -2.3010187e-07 2.2926884e-08 9.1550983e-07 -514.96402 0 136535 -514.96402 -514.96402 -1.194306e-07 -2.1614213e-07 3.4813671e-08 -1.7696333e-07 -514.96402 0 Loop time of 0.724237 on 1 procs for 738 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.96110264 -514.964017658 -514.964017658 Force two-norm initial, final = 0.821325 2.0312e-09 Force max component initial, final = 0.780168 4.97216e-10 Final line search alpha, max atom move = 1 4.97216e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61052 | 0.61052 | 0.61052 | 0.0 | 84.30 Neigh | 0.033773 | 0.033773 | 0.033773 | 0.0 | 4.66 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 2.85 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.10 Other | | 0.05843 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136535 -514.92062 -514.92062 279.90594 43.072743 38.747774 757.89731 -514.92062 0 136600 -514.92234 -514.92234 40.376584 58.543523 -27.882899 90.469128 -514.92234 0 136700 -514.92237 -514.92237 0.30701912 2.6915444 0.018693147 -1.7891802 -514.92237 0 136800 -514.92237 -514.92237 -0.23702284 -0.022011558 -0.65554226 -0.0335147 -514.92237 0 136900 -514.92237 -514.92237 0.00035567621 0.00058101075 0.0045566209 -0.0040706031 -514.92237 0 136953 -514.92237 -514.92237 0.0009741481 0.005399918 0.0015574918 -0.0040349655 -514.92237 0 Loop time of 0.428852 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.920619933 -514.92237456 -514.92237456 Force two-norm initial, final = 0.633754 5.93482e-06 Force max component initial, final = 0.601245 4.28474e-06 Final line search alpha, max atom move = 1 4.28474e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35222 | 0.35222 | 0.35222 | 0.0 | 82.13 Neigh | 0.029224 | 0.029224 | 0.029224 | 0.0 | 6.81 Comm | 0.012837 | 0.012837 | 0.012837 | 0.0 | 2.99 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.10 Other | | 0.03406 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 136953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136953 -514.89507 -514.89507 229.00802 107.42373 46.363918 533.23643 -514.89507 0 137000 -514.89591 -514.89591 22.650452 35.315865 2.6540854 29.981408 -514.89591 0 137100 -514.89595 -514.89595 2.0376301 1.8296082 1.3264407 2.9568413 -514.89595 0 137200 -514.89595 -514.89595 1.7191554 1.0216504 2.2645471 1.8712689 -514.89595 0 137300 -514.89595 -514.89595 0.86936059 1.2484074 0.74131803 0.61835633 -514.89595 0 137400 -514.89595 -514.89595 -0.11076756 -0.041237871 -0.13765948 -0.15340535 -514.89595 0 137500 -514.89595 -514.89595 -0.070144188 -0.073627411 -0.080292244 -0.056512908 -514.89595 0 137600 -514.89595 -514.89595 -0.026353574 0.00258559 -0.04486918 -0.036777133 -514.89595 0 137700 -514.89595 -514.89595 -0.00070314659 0.0070345835 -0.0033281592 -0.0058158641 -514.89595 0 137800 -514.89595 -514.89595 -8.6815185e-05 -5.6611661e-05 -0.0011557639 0.00095193001 -514.89595 0 137900 -514.89595 -514.89595 -6.4246546e-06 -5.3529039e-06 -7.6795846e-06 -6.2414751e-06 -514.89595 0 137950 -514.89595 -514.89595 -8.8197023e-08 -6.3281434e-07 1.8664358e-07 1.8157968e-07 -514.89595 0 Loop time of 1.10171 on 1 procs for 997 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 = -514.895070099 -514.895947633 -514.895947633 Force two-norm initial, final = 0.454103 6.04517e-10 Force max component initial, final = 0.423118 5.02207e-10 Final line search alpha, max atom move = 1 5.02207e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9638 | 0.9638 | 0.9638 | 0.0 | 87.48 Neigh | 0.017169 | 0.017169 | 0.017169 | 0.0 | 1.56 Comm | 0.025817 | 0.025817 | 0.025817 | 0.0 | 2.34 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.08 Other | | 0.09378 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137950 -514.8825 -514.8825 98.591379 -12.122241 50.744657 257.15172 -514.8825 0 138000 -514.88271 -514.88271 60.062023 45.992512 91.076723 43.116833 -514.88271 0 138100 -514.88271 -514.88271 -0.88315847 -0.95477015 -1.7774802 0.082774949 -514.88271 0 138174 -514.88271 -514.88271 -0.022947912 -0.024026889 -0.053041991 0.0082251445 -514.88271 0 Loop time of 0.396798 on 1 procs for 224 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 = -514.882502359 -514.882713317 -514.882713317 Force two-norm initial, final = 0.218438 6.70231e-05 Force max component initial, final = 0.204084 4.20985e-05 Final line search alpha, max atom move = 1 4.20985e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32458 | 0.32458 | 0.32458 | 0.0 | 81.80 Neigh | 0.018193 | 0.018193 | 0.018193 | 0.0 | 4.58 Comm | 0.0072334 | 0.0072334 | 0.0072334 | 0.0 | 1.82 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.05 Other | | 0.04654 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 138174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138174 -514.88178 -514.88178 3.8524158 6.6327592 -9.0271687 13.951657 -514.88178 0 138200 -514.88178 -514.88178 0.3254644 -0.30799139 1.0887141 0.19567046 -514.88178 0 138300 -514.88178 -514.88178 0.047561386 0.00011916584 0.10383368 0.038731315 -514.88178 0 138400 -514.88178 -514.88178 0.0075907277 -0.0089716148 0.019642447 0.012101351 -514.88178 0 138500 -514.88178 -514.88178 0.00026375138 -0.0004014906 0.00092586877 0.00026687597 -514.88178 0 138566 -514.88178 -514.88178 6.0323702e-08 1.0926159e-08 5.1413445e-08 1.186315e-07 -514.88178 0 Loop time of 0.371085 on 1 procs for 392 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.88178079 -514.881781499 -514.881781499 Force two-norm initial, final = 0.0147088 4.821e-09 Force max component initial, final = 0.0110734 1.10908e-09 Final line search alpha, max atom move = 1 1.10908e-09 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32746 | 0.32746 | 0.32746 | 0.0 | 88.24 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.21 Comm | 0.0099387 | 0.0099387 | 0.0099387 | 0.0 | 2.68 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.09 Other | | 0.03251 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 138566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138566 -514.89312 -514.89312 -87.031229 26.526031 -65.831279 -221.78844 -514.89312 0 138600 -514.89327 -514.89327 -5.1651178 -3.3597284 -10.329723 -1.8059016 -514.89327 0 138700 -514.89328 -514.89328 -0.031082589 0.25023015 -0.23348182 -0.1099961 -514.89328 0 138800 -514.89329 -514.89329 -0.015054678 -0.024142727 -0.082260517 0.061239211 -514.89329 0 138900 -514.89329 -514.89329 0.0038884904 -0.022187992 -0.013959539 0.047813003 -514.89329 0 139000 -514.89329 -514.89329 0.00013309756 -0.0030934135 0.0030434256 0.00044928057 -514.89329 0 139053 -514.89329 -514.89329 -2.2793758e-06 1.4886127e-06 -1.0348767e-05 2.0220267e-06 -514.89329 0 Loop time of 0.628361 on 1 procs for 487 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 = -514.893124759 -514.893285012 -514.893285012 Force two-norm initial, final = 0.193287 1.33941e-07 Force max component initial, final = 0.176034 3.20437e-08 Final line search alpha, max atom move = 1 3.20437e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55554 | 0.55554 | 0.55554 | 0.0 | 88.41 Neigh | 0.015272 | 0.015272 | 0.015272 | 0.0 | 2.43 Comm | 0.014019 | 0.014019 | 0.014019 | 0.0 | 2.23 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.08 Other | | 0.04293 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 139053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139053 -514.91692 -514.91692 -200.29147 -63.363558 -67.468872 -470.04197 -514.91692 0 139100 -514.91762 -514.91762 30.083464 16.337519 32.995639 40.917233 -514.91762 0 139200 -514.91765 -514.91765 3.6407803 6.2303703 2.834211 1.8577597 -514.91765 0 139300 -514.91765 -514.91765 3.3016831 4.4104601 5.7289474 -0.23435825 -514.91765 0 139400 -514.91765 -514.91765 1.0106182 0.54146709 1.368321 1.1220665 -514.91765 0 139500 -514.91765 -514.91765 -0.1384548 -0.12138321 -0.052072283 -0.24190891 -514.91765 0 139600 -514.91765 -514.91765 -0.079994098 -0.032910513 -0.085746373 -0.12132541 -514.91765 0 139690 -514.91765 -514.91765 -0.044569444 0.0012247508 -0.13384458 -0.0010884999 -514.91765 0 Loop time of 0.696948 on 1 procs for 637 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 = -514.91691988 -514.917650742 -514.917650742 Force two-norm initial, final = 0.398751 0.000111587 Force max component initial, final = 0.373046 0.000106209 Final line search alpha, max atom move = 1 0.000106209 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60343 | 0.60343 | 0.60343 | 0.0 | 86.58 Neigh | 0.020246 | 0.020246 | 0.020246 | 0.0 | 2.90 Comm | 0.018499 | 0.018499 | 0.018499 | 0.0 | 2.65 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.09 Other | | 0.05406 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 139690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139690 -514.9557 -514.9557 -260.6272 -42.972201 -59.951892 -678.95752 -514.9557 0 139700 -514.95693 -514.95693 -33.254578 50.157544 -19.318556 -130.60272 -514.95693 0 139800 -514.95724 -514.95724 -0.89881461 -0.35027991 11.171923 -13.518087 -514.95724 0 139900 -514.95725 -514.95725 -0.055489318 0.049572725 -0.38545155 0.16941087 -514.95725 0 140000 -514.95725 -514.95725 0.020809866 0.076564251 0.034790101 -0.048924753 -514.95725 0 140053 -514.95725 -514.95725 -0.013307451 -0.086983743 -0.17179269 0.21885408 -514.95725 0 Loop time of 0.447882 on 1 procs for 363 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 = -514.955696265 -514.95724804 -514.95724804 Force two-norm initial, final = 0.569568 0.000232215 Force max component initial, final = 0.538761 0.00017366 Final line search alpha, max atom move = 1 0.00017366 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36719 | 0.36719 | 0.36719 | 0.0 | 81.98 Neigh | 0.035035 | 0.035035 | 0.035035 | 0.0 | 7.82 Comm | 0.012422 | 0.012422 | 0.012422 | 0.0 | 2.77 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.07 Other | | 0.03279 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 140053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140053 -515.00936 -515.00936 -298.21496 24.328917 -52.538374 -866.43543 -515.00936 0 140100 -515.01181 -515.01181 -7.3223174 -49.717622 23.427393 4.3232767 -515.01181 0 140200 -515.01193 -515.01193 -7.8183711 -13.6368 0.71076451 -10.529078 -515.01193 0 140300 -515.01194 -515.01194 -4.597706 -1.5952561 -8.2009757 -3.9968861 -515.01194 0 140400 -515.01194 -515.01194 0.14915668 0.1133685 0.24693094 0.08717061 -515.01194 0 140500 -515.01194 -515.01194 0.086343307 -0.030803955 0.16726005 0.12257383 -515.01194 0 140600 -515.01194 -515.01194 -0.0051278374 -0.0044353939 -0.0023867833 -0.008561335 -515.01194 0 140682 -515.01194 -515.01194 2.9726109e-07 9.0169622e-06 -5.3252097e-06 -2.7999693e-06 -515.01194 0 Loop time of 1.24995 on 1 procs for 629 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 = -515.00936426 -515.011939783 -515.011939783 Force two-norm initial, final = 0.724995 2.55376e-08 Force max component initial, final = 0.687373 7.15137e-09 Final line search alpha, max atom move = 1 7.15137e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 86.89 Neigh | 0.070787 | 0.070787 | 0.070787 | 0.0 | 5.66 Comm | 0.022299 | 0.022299 | 0.022299 | 0.0 | 1.78 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.05 Other | | 0.06992 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 113 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140682 -515.07761 -515.07761 -337.84204 78.463582 -44.03541 -1047.9543 -515.07761 0 140700 -515.0808 -515.0808 -121.04095 -202.71047 -97.337834 -63.074536 -515.0808 0 140800 -515.08145 -515.08145 -4.0907009 -5.5828488 -2.9251239 -3.7641301 -515.08145 0 140900 -515.08146 -515.08146 1.8147432 -0.1345536 4.0858708 1.4929124 -515.08146 0 141000 -515.08146 -515.08146 -0.69805403 -3.5421704 3.4496496 -2.0016413 -515.08146 0 141100 -515.08146 -515.08146 0.043390132 0.10022781 -0.12222286 0.15216545 -515.08146 0 141200 -515.08146 -515.08146 0.032453359 0.029164414 -0.01166746 0.079863123 -515.08146 0 141300 -515.08146 -515.08146 -0.042850926 -0.02779425 0.17613527 -0.27689379 -515.08146 0 141400 -515.08146 -515.08146 0.0042229353 0.045287993 0.0051436305 -0.037762817 -515.08146 0 141500 -515.08146 -515.08146 0.0003208957 0.00020674378 0.0003119963 0.00044394701 -515.08146 0 141600 -515.08146 -515.08146 3.4338404e-07 -2.2173761e-06 3.2048036e-06 4.2724674e-08 -515.08146 0 141700 -515.08146 -515.08146 -2.3992001e-08 -3.4898239e-07 -9.1860443e-08 3.6886683e-07 -515.08146 0 141719 -515.08146 -515.08146 1.6007347e-08 5.4728041e-08 2.7685686e-08 -3.4391685e-08 -515.08146 0 Loop time of 1.25983 on 1 procs for 1037 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 = -515.077612549 -515.081457173 -515.081457173 Force two-norm initial, final = 0.87864 7.47675e-11 Force max component initial, final = 0.831158 4.33903e-11 Final line search alpha, max atom move = 1 4.33903e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0737 | 1.0737 | 1.0737 | 0.0 | 85.23 Neigh | 0.040191 | 0.040191 | 0.040191 | 0.0 | 3.19 Comm | 0.029303 | 0.029303 | 0.029303 | 0.0 | 2.33 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.08 Other | | 0.1154 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 141719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141719 -515.16004 -515.16004 -389.73167 113.02731 -34.096914 -1248.1254 -515.16004 0 141800 -515.16527 -515.16527 8.1406655 3.5083012 20.11912 0.79457575 -515.16527 0 141900 -515.16536 -515.16536 6.9694004 12.205484 12.076031 -3.3733129 -515.16536 0 142000 -515.16536 -515.16536 0.21860911 0.74473842 -0.14281904 0.053907946 -515.16536 0 142100 -515.16537 -515.16537 -0.15044934 -0.86314842 0.39028554 0.021514866 -515.16537 0 142199 -515.16537 -515.16537 0.077552837 0.12746271 -0.0089570536 0.11415286 -515.16537 0 Loop time of 0.826541 on 1 procs for 480 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 = -515.16004003 -515.165365178 -515.165365178 Force two-norm initial, final = 1.04608 0.000137428 Force max component initial, final = 0.989616 0.000101019 Final line search alpha, max atom move = 1 0.000101019 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65896 | 0.65896 | 0.65896 | 0.0 | 79.72 Neigh | 0.090456 | 0.090456 | 0.090456 | 0.0 | 10.94 Comm | 0.033648 | 0.033648 | 0.033648 | 0.0 | 4.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.06 Other | | 0.04287 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 142199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142199 -515.25564 -515.25564 -464.61637 118.37605 -20.852316 -1491.3728 -515.25564 0 142200 -515.25597 -515.25597 319.05641 451.11276 393.55412 112.50234 -515.25597 0 142300 -515.2627 -515.2627 -26.212556 17.208795 -37.199943 -58.646521 -515.2627 0 142400 -515.2628 -515.2628 4.8158408 -6.2451802 12.641983 8.0507198 -515.2628 0 142500 -515.2628 -515.2628 1.7969538 2.3141106 1.4008098 1.6759409 -515.2628 0 142563 -515.2628 -515.2628 -0.017912769 0.059756198 -0.10405296 -0.0094415451 -515.2628 0 Loop time of 0.424353 on 1 procs for 364 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.255639972 -515.262801552 -515.262801552 Force two-norm initial, final = 1.2441 0.000110271 Force max component initial, final = 1.18208 8.24449e-05 Final line search alpha, max atom move = 1 8.24449e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31835 | 0.31835 | 0.31835 | 0.0 | 75.02 Neigh | 0.060089 | 0.060089 | 0.060089 | 0.0 | 14.16 Comm | 0.013911 | 0.013911 | 0.013911 | 0.0 | 3.28 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.10 Other | | 0.03152 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142563 -515.36325 -515.36325 -559.75513 98.728457 -61.646154 -1716.3477 -515.36325 0 142600 -515.37201 -515.37201 -78.964838 -126.45168 -92.306994 -18.135841 -515.37201 0 142700 -515.37261 -515.37261 -12.258019 -45.302361 -24.420687 32.948992 -515.37261 0 142800 -515.37262 -515.37262 -1.2574871 -2.1873743 -0.57846852 -1.0066185 -515.37262 0 142900 -515.37262 -515.37262 -1.1770405 -1.6513641 -0.97531474 -0.90444268 -515.37262 0 143000 -515.37263 -515.37263 0.3774504 0.50698336 0.94289012 -0.31752228 -515.37263 0 143100 -515.37263 -515.37263 0.019786347 -0.0021469956 0.019744192 0.041761844 -515.37263 0 143200 -515.37263 -515.37263 0.039350506 0.063182318 -0.019819613 0.074688812 -515.37263 0 143300 -515.37263 -515.37263 -0.00016564759 -0.0005692527 -0.00063169407 0.00070400399 -515.37263 0 143367 -515.37263 -515.37263 6.7522923e-08 5.5926769e-06 -5.1806755e-06 -2.0943272e-07 -515.37263 0 Loop time of 0.821555 on 1 procs for 804 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.363245522 -515.372625654 -515.372625654 Force two-norm initial, final = 1.42748 6.37813e-09 Force max component initial, final = 1.35987 4.42842e-09 Final line search alpha, max atom move = 1 4.42842e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68353 | 0.68353 | 0.68353 | 0.0 | 83.20 Neigh | 0.046233 | 0.046233 | 0.046233 | 0.0 | 5.63 Comm | 0.023923 | 0.023923 | 0.023923 | 0.0 | 2.91 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.06697 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 143367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143367 -515.4838 -515.4838 -731.31891 -66.333941 -73.74224 -2053.8805 -515.4838 0 143400 -515.49567 -515.49567 -50.152014 -42.209841 -138.71208 30.465884 -515.49567 0 143500 -515.49662 -515.49662 6.0964547 6.6769801 5.6763322 5.936052 -515.49662 0 143600 -515.49666 -515.49666 0.85733128 2.7931817 3.1156468 -3.3368347 -515.49666 0 143700 -515.49666 -515.49666 1.0776707 1.426785 0.3326831 1.4735441 -515.49666 0 143800 -515.49666 -515.49666 0.21579052 0.24129982 0.24240812 0.16366361 -515.49666 0 143900 -515.49666 -515.49666 0.095220186 -0.1180478 0.18303013 0.22067823 -515.49666 0 144000 -515.49666 -515.49666 0.028897591 0.040654859 0.02389957 0.022138346 -515.49666 0 144100 -515.49666 -515.49666 2.0261368e-05 -1.865074e-05 8.1750822e-05 -2.3159783e-06 -515.49666 0 144101 -515.49666 -515.49666 -0.0015354143 0.006773039 -0.0075961237 -0.0037831583 -515.49666 0 Loop time of 0.865946 on 1 procs for 734 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 = -515.483797036 -515.496663202 -515.496663202 Force two-norm initial, final = 1.69739 8.77454e-06 Force max component initial, final = 1.62655 6.01241e-06 Final line search alpha, max atom move = 1 6.01241e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69202 | 0.69202 | 0.69202 | 0.0 | 79.91 Neigh | 0.04624 | 0.04624 | 0.04624 | 0.0 | 5.34 Comm | 0.022032 | 0.022032 | 0.022032 | 0.0 | 2.54 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.08 Other | | 0.1048 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144101 -515.61871 -515.61871 -707.37507 -50.492516 -17.892233 -2053.7405 -515.61871 0 144200 -515.6317 -515.6317 63.643419 -31.376313 153.35967 68.946898 -515.6317 0 144300 -515.63179 -515.63179 3.585884 5.2948684 -4.8082822 10.271066 -515.63179 0 144400 -515.63179 -515.63179 -2.394272 -3.1933801 -1.8594145 -2.1300213 -515.63179 0 144500 -515.63179 -515.63179 0.024578888 -0.037285204 -0.015384516 0.12640638 -515.63179 0 144600 -515.63179 -515.63179 0.0096744613 0.015276285 0.0073201911 0.0064269083 -515.63179 0 144657 -515.63179 -515.63179 -5.616898e-05 8.7057686e-05 -0.00011493738 -0.00014062725 -515.63179 0 Loop time of 0.734951 on 1 procs for 556 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 = -515.618714865 -515.631794219 -515.631794219 Force two-norm initial, final = 1.69965 2.3283e-07 Force max component initial, final = 1.6255 1.11319e-07 Final line search alpha, max atom move = 1 1.11319e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63383 | 0.63383 | 0.63383 | 0.0 | 86.24 Neigh | 0.031893 | 0.031893 | 0.031893 | 0.0 | 4.34 Comm | 0.017577 | 0.017577 | 0.017577 | 0.0 | 2.39 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.08 Other | | 0.05095 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 144657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144657 -515.75624 -515.75624 -673.33388 -92.471842 38.29788 -1965.8277 -515.75624 0 144700 -515.76784 -515.76784 -58.892759 -155.46099 1.7199912 -22.937278 -515.76784 0 144800 -515.76844 -515.76844 -0.52021367 -14.27693 3.9880565 8.728232 -515.76844 0 144900 -515.76846 -515.76846 3.8545613 3.3366778 7.2315525 0.99545347 -515.76846 0 145000 -515.76846 -515.76846 -2.2493409 -0.35483279 -1.8045626 -4.5886272 -515.76846 0 145100 -515.76846 -515.76846 0.0020753208 -0.1886164 -0.02237846 0.21722082 -515.76846 0 145172 -515.76846 -515.76846 -0.0020189066 0.00042743301 0.00014196741 -0.0066261201 -515.76846 0 Loop time of 0.637725 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 = -515.756241551 -515.768458614 -515.768458614 Force two-norm initial, final = 1.63138 9.66248e-06 Force max component initial, final = 1.55508 5.24244e-06 Final line search alpha, max atom move = 1 5.24244e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50139 | 0.50139 | 0.50139 | 0.0 | 78.62 Neigh | 0.0604 | 0.0604 | 0.0604 | 0.0 | 9.47 Comm | 0.020529 | 0.020529 | 0.020529 | 0.0 | 3.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.05467 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145172 -515.88631 -515.88631 -639.30119 -215.87803 75.151787 -1777.1773 -515.88631 0 145200 -515.89568 -515.89568 235.17833 -6.1203485 149.73719 561.91815 -515.89568 0 145300 -515.89635 -515.89635 -4.3385348 -3.7534873 -11.230276 1.968159 -515.89635 0 145400 -515.89636 -515.89636 -0.68620126 -1.3957641 -0.81334059 0.15050091 -515.89636 0 145500 -515.89636 -515.89636 -1.0796073 0.50530191 -1.4851744 -2.2589495 -515.89636 0 145600 -515.89636 -515.89636 0.1289004 -0.74904092 0.10592531 1.0298168 -515.89636 0 145700 -515.89636 -515.89636 0.052594654 0.062042726 0.042545429 0.053195807 -515.89636 0 145800 -515.89636 -515.89636 0.0015104916 0.0037964313 -0.0024861827 0.0032212263 -515.89636 0 145808 -515.89636 -515.89636 0.00033734007 0.00089580611 -0.00081324345 0.00092945756 -515.89636 0 Loop time of 0.887769 on 1 procs for 636 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 = -515.886306185 -515.896362617 -515.896362617 Force two-norm initial, final = 1.4866 1.60599e-06 Force max component initial, final = 1.40516 7.34998e-07 Final line search alpha, max atom move = 1 7.34998e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74875 | 0.74875 | 0.74875 | 0.0 | 84.34 Neigh | 0.042704 | 0.042704 | 0.042704 | 0.0 | 4.81 Comm | 0.02383 | 0.02383 | 0.02383 | 0.0 | 2.68 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.09 Other | | 0.07148 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 145808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145808 -515.9956 -515.9956 -508.32037 -283.49866 179.22681 -1420.6893 -515.9956 0 145900 -516.00194 -516.00194 -18.521292 -77.089645 -13.32285 34.848619 -516.00194 0 146000 -516.00202 -516.00202 0.047203041 4.4680746 -6.9200355 2.5935701 -516.00202 0 146100 -516.00202 -516.00202 0.45388402 -1.4328925 4.8224612 -2.0279166 -516.00202 0 146200 -516.00203 -516.00203 -2.0791684 -2.5811178 -2.2587699 -1.3976175 -516.00203 0 146300 -516.00203 -516.00203 -0.00021247393 -0.070520973 -0.1500989 0.21998245 -516.00203 0 146400 -516.00203 -516.00203 2.609161e-05 0.0011635277 -0.00030252394 -0.00078272892 -516.00203 0 146500 -516.00203 -516.00203 -1.9109025e-05 1.423437e-05 -9.625923e-05 2.4697786e-05 -516.00203 0 146600 -516.00203 -516.00203 -1.399824e-07 -2.2061623e-07 1.9140756e-07 -3.9073852e-07 -516.00203 0 146666 -516.00203 -516.00203 -2.6312401e-08 -2.369493e-08 -2.1620491e-08 -3.3621783e-08 -516.00203 0 Loop time of 1.06231 on 1 procs for 858 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.9955978 -516.002025248 -516.002025248 Force two-norm initial, final = 1.2105 4.25964e-11 Force max component initial, final = 1.12281 2.65758e-11 Final line search alpha, max atom move = 1 2.65758e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86389 | 0.86389 | 0.86389 | 0.0 | 81.32 Neigh | 0.070203 | 0.070203 | 0.070203 | 0.0 | 6.61 Comm | 0.032609 | 0.032609 | 0.032609 | 0.0 | 3.07 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.10 Other | | 0.09439 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 146666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146666 -516.07056 -516.07056 -343.12579 -366.97075 285.06695 -947.47357 -516.07056 0 146700 -516.07325 -516.07325 68.090205 120.75141 88.809275 -5.2900652 -516.07325 0 146800 -516.07341 -516.07341 5.3926482 -0.51985186 2.2094313 14.488365 -516.07341 0 146900 -516.07341 -516.07341 0.0067075555 -0.36482296 0.19785359 0.18709204 -516.07341 0 146917 -516.07341 -516.07341 0.079951381 0.09050517 0.072989524 0.07635945 -516.07341 0 Loop time of 0.406212 on 1 procs for 251 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 = -516.070558896 -516.073413499 -516.073413499 Force two-norm initial, final = 0.869654 0.000146387 Force max component initial, final = 0.748568 7.14959e-05 Final line search alpha, max atom move = 1 7.14959e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32711 | 0.32711 | 0.32711 | 0.0 | 80.53 Neigh | 0.040048 | 0.040048 | 0.040048 | 0.0 | 9.86 Comm | 0.011174 | 0.011174 | 0.011174 | 0.0 | 2.75 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.07 Other | | 0.02751 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 146917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146917 -516.10384 -516.10384 -159.03417 -441.01106 378.40274 -414.49419 -516.10384 0 147000 -516.10442 -516.10442 -2.1843028 -2.7914747 -1.7977337 -1.9637 -516.10442 0 147100 -516.10443 -516.10443 -1.7167069 -1.124211 0.33659346 -4.3625031 -516.10443 0 147200 -516.10443 -516.10443 -0.20116951 -0.63076674 -0.62982875 0.65708695 -516.10443 0 147300 -516.10443 -516.10443 -0.003857017 -0.0084157759 -0.0053221904 0.0021669153 -516.10443 0 147400 -516.10443 -516.10443 0.018541558 0.018624932 0.019865946 0.017133797 -516.10443 0 147500 -516.10443 -516.10443 -0.00095073405 -0.0011277789 -0.00099926858 -0.00072515463 -516.10443 0 147600 -516.10443 -516.10443 5.2987463e-05 6.6063664e-05 5.203722e-05 4.0861504e-05 -516.10443 0 147700 -516.10443 -516.10443 1.7224323e-08 5.700112e-08 2.7391025e-07 -2.7923841e-07 -516.10443 0 147742 -516.10443 -516.10443 -1.7031568e-08 -1.6024643e-08 -1.7204215e-08 -1.7865845e-08 -516.10443 0 Loop time of 1.19693 on 1 procs for 825 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 = -516.103839805 -516.104427557 -516.104427557 Force two-norm initial, final = 0.574106 3.34681e-11 Force max component initial, final = 0.348356 1.41128e-11 Final line search alpha, max atom move = 1 1.41128e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0142 | 1.0142 | 1.0142 | 0.0 | 84.74 Neigh | 0.064286 | 0.064286 | 0.064286 | 0.0 | 5.37 Comm | 0.025224 | 0.025224 | 0.025224 | 0.0 | 2.11 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.07 Other | | 0.09211 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 147742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147742 -516.09673 -516.09673 19.245931 -482.15833 443.59644 96.299684 -516.09673 0 147800 -516.09685 -516.09685 -3.0239672 -6.6207563 -2.9339942 0.48284884 -516.09685 0 147900 -516.09685 -516.09685 -0.06559288 -0.046806192 -0.086083297 -0.063889152 -516.09685 0 148000 -516.09685 -516.09685 0.020000202 0.017044454 0.026879081 0.016077071 -516.09685 0 148022 -516.09685 -516.09685 -0.00023145925 0.0012398873 -7.7099937e-05 -0.0018571651 -516.09685 0 Loop time of 0.312177 on 1 procs for 280 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.09673091 -516.096847102 -516.096847102 Force two-norm initial, final = 0.523745 1.96212e-06 Force max component initial, final = 0.380823 1.46681e-06 Final line search alpha, max atom move = 1 1.46681e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26813 | 0.26813 | 0.26813 | 0.0 | 85.89 Neigh | 0.0067475 | 0.0067475 | 0.0067475 | 0.0 | 2.16 Comm | 0.0093052 | 0.0093052 | 0.0093052 | 0.0 | 2.98 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.10 Other | | 0.02764 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 148022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148022 -516.04798 -516.04798 233.62966 46.718353 1.2511764 652.91945 -516.04798 0 148100 -516.04924 -516.04924 1.0357893 3.7756472 -1.889487 1.2212075 -516.04924 0 148200 -516.04925 -516.04925 0.36055065 0.26003742 0.44668081 0.37493371 -516.04925 0 148300 -516.04925 -516.04925 -0.080593735 -0.0098011523 -0.23026655 -0.0017135046 -516.04925 0 148368 -516.04925 -516.04925 0.013738233 0.011935313 0.016721397 0.012557988 -516.04925 0 Loop time of 0.378057 on 1 procs for 346 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.047978581 -516.049248054 -516.049248054 Force two-norm initial, final = 0.545133 1.94369e-05 Force max component initial, final = 0.515701 1.32095e-05 Final line search alpha, max atom move = 1 1.32095e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31495 | 0.31495 | 0.31495 | 0.0 | 83.31 Neigh | 0.018519 | 0.018519 | 0.018519 | 0.0 | 4.90 Comm | 0.011078 | 0.011078 | 0.011078 | 0.0 | 2.93 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.09 Other | | 0.03308 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 148368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148368 -516.00184 -516.00184 204.16678 -446.61315 427.98222 631.13128 -516.00184 0 148400 -516.00302 -516.00302 -24.617111 -28.499057 -24.500608 -20.851667 -516.00302 0 148500 -516.00311 -516.00311 -7.9256589 -8.513802 -6.8751824 -8.3879923 -516.00311 0 148600 -516.00311 -516.00311 -0.16331143 0.36436736 -0.16456463 -0.68973702 -516.00311 0 148700 -516.00311 -516.00311 -0.045278431 -0.088322178 0.19718673 -0.24469984 -516.00311 0 148800 -516.00311 -516.00311 -0.00028783218 0.0020716485 0.0012601825 -0.0041953276 -516.00311 0 148900 -516.00311 -516.00311 -0.00072850527 -0.00026053758 0.0014387264 -0.0033637047 -516.00311 0 148952 -516.00311 -516.00311 -1.924645e-06 -2.232741e-05 -0.00019415537 0.00021070884 -516.00311 0 Loop time of 0.647625 on 1 procs for 584 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 = -516.001843419 -516.003111242 -516.003111242 Force two-norm initial, final = 0.718136 2.29038e-07 Force max component initial, final = 0.498558 1.66435e-07 Final line search alpha, max atom move = 1 1.66435e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54343 | 0.54343 | 0.54343 | 0.0 | 83.91 Neigh | 0.029484 | 0.029484 | 0.029484 | 0.0 | 4.55 Comm | 0.018746 | 0.018746 | 0.018746 | 0.0 | 2.89 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.09 Other | | 0.05524 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 148952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148952 -515.93887 -515.93887 301.38574 -391.22022 418.45693 876.92053 -515.93887 0 149000 -515.94108 -515.94108 4.870331 6.7903359 -7.4516674 15.272325 -515.94108 0 149100 -515.94116 -515.94116 -0.72319479 -1.1066151 0.60334463 -1.6663139 -515.94116 0 149200 -515.94116 -515.94116 -0.38654055 -0.13414713 -0.55960621 -0.46586831 -515.94116 0 149300 -515.94116 -515.94116 0.048806217 0.014636557 -0.017950246 0.14973234 -515.94116 0 149400 -515.94116 -515.94116 -2.3833758e-05 3.4393831e-05 1.4367966e-05 -0.00012026307 -515.94116 0 149500 -515.94116 -515.94116 1.531776e-07 1.5950379e-07 1.6909773e-07 1.3093129e-07 -515.94116 0 149524 -515.94116 -515.94116 -5.2534138e-09 -1.4688212e-08 1.5708879e-09 -2.6429174e-09 -515.94116 0 Loop time of 0.803596 on 1 procs for 572 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.938868808 -515.94115993 -515.94115993 Force two-norm initial, final = 0.859089 1.77015e-11 Force max component initial, final = 0.692801 1.16088e-11 Final line search alpha, max atom move = 1 1.16088e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63748 | 0.63748 | 0.63748 | 0.0 | 79.33 Neigh | 0.045283 | 0.045283 | 0.045283 | 0.0 | 5.64 Comm | 0.034926 | 0.034926 | 0.034926 | 0.0 | 4.35 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.07 Other | | 0.08522 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 149524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149524 -515.87176 -515.87176 356.4165 -297.12518 383.67487 982.69981 -515.87176 0 149600 -515.87451 -515.87451 -3.3282147 -7.1735532 -2.203819 -0.60727199 -515.87451 0 149700 -515.87453 -515.87453 -1.2871241 -3.052782 0.22890682 -1.0374969 -515.87453 0 149800 -515.87453 -515.87453 0.13627818 0.13886551 0.14811475 0.12185429 -515.87453 0 149869 -515.87453 -515.87453 -0.010197764 -0.0044894311 -0.016725319 -0.0093785405 -515.87453 0 Loop time of 0.398233 on 1 procs for 345 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871758921 -515.874532557 -515.874532557 Force two-norm initial, final = 0.902582 2.16823e-05 Force max component initial, final = 0.77651 1.32177e-05 Final line search alpha, max atom move = 1 1.32177e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32354 | 0.32354 | 0.32354 | 0.0 | 81.24 Neigh | 0.028151 | 0.028151 | 0.028151 | 0.0 | 7.07 Comm | 0.012201 | 0.012201 | 0.012201 | 0.0 | 3.06 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.09 Other | | 0.03388 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 149869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149869 -515.80961 -515.80961 378.5116 -172.03624 333.25019 974.32086 -515.80961 0 149900 -515.81205 -515.81205 -12.318983 -21.43764 -10.532018 -4.9872909 -515.81205 0 150000 -515.81226 -515.81226 -0.54924569 -0.94374455 0.75704506 -1.4610376 -515.81226 0 150100 -515.81226 -515.81226 -0.18484661 0.03709958 0.14105787 -0.73269728 -515.81226 0 150200 -515.81226 -515.81226 -0.23937569 0.3351095 -0.026867649 -1.0263689 -515.81226 0 150300 -515.81226 -515.81226 0.0063007652 -0.0012379188 -0.0087204207 0.028860635 -515.81226 0 150400 -515.81226 -515.81226 8.5567846e-05 0.00010919758 7.1476662e-05 7.6029291e-05 -515.81226 0 150411 -515.81226 -515.81226 5.8396502e-06 2.0502547e-05 5.4415007e-05 -5.7398603e-05 -515.81226 0 Loop time of 0.798388 on 1 procs for 542 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 = -515.809605727 -515.812258446 -515.812258446 Force two-norm initial, final = 0.861248 1.13208e-07 Force max component initial, final = 0.770056 4.53629e-08 Final line search alpha, max atom move = 1 4.53629e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68097 | 0.68097 | 0.68097 | 0.0 | 85.29 Neigh | 0.035101 | 0.035101 | 0.035101 | 0.0 | 4.40 Comm | 0.029713 | 0.029713 | 0.029713 | 0.0 | 3.72 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.07 Other | | 0.05188 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150411 -515.75887 -515.75887 368.87707 -44.836025 272.54686 878.92037 -515.75887 0 150500 -515.76096 -515.76096 -29.746179 47.672535 -74.467576 -62.443496 -515.76096 0 150600 -515.76097 -515.76097 0.50554339 -1.9721601 1.4874466 2.0013437 -515.76097 0 150700 -515.76097 -515.76097 0.040217554 0.0071085586 0.24618159 -0.13263748 -515.76097 0 150800 -515.76097 -515.76097 0.0049019914 -0.2956285 -0.01791905 0.32825353 -515.76097 0 150900 -515.76097 -515.76097 0.00046406514 -0.00027894476 -0.00017159676 0.0018427369 -515.76097 0 151000 -515.76097 -515.76097 0.0001374609 0.00019251224 0.00014057981 7.9290639e-05 -515.76097 0 151052 -515.76097 -515.76097 2.1210717e-06 -1.9117682e-05 2.3007984e-05 2.4729128e-06 -515.76097 0 Loop time of 0.709077 on 1 procs for 641 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.758872826 -515.760965674 -515.760965674 Force two-norm initial, final = 0.759724 2.41619e-08 Force max component initial, final = 0.694819 1.81926e-08 Final line search alpha, max atom move = 1 1.81926e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59773 | 0.59773 | 0.59773 | 0.0 | 84.30 Neigh | 0.029574 | 0.029574 | 0.029574 | 0.0 | 4.17 Comm | 0.02027 | 0.02027 | 0.02027 | 0.0 | 2.86 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.06071 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 151052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151052 -515.72167 -515.72167 274.05964 -57.656205 189.00394 690.83117 -515.72167 0 151100 -515.72287 -515.72287 8.2528287 16.493195 -39.724677 47.989968 -515.72287 0 151200 -515.72291 -515.72291 -0.80557654 -1.1641171 -0.058099395 -1.1945131 -515.72291 0 151300 -515.72291 -515.72291 0.11867246 -0.21878881 0.31800433 0.25680187 -515.72291 0 151389 -515.72291 -515.72291 -0.061921801 -0.082904731 -0.097139511 -0.0057211617 -515.72291 0 Loop time of 0.375836 on 1 procs for 337 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721672231 -515.72291036 -515.72291036 Force two-norm initial, final = 0.590705 0.00014169 Force max component initial, final = 0.546253 7.68235e-05 Final line search alpha, max atom move = 1 7.68235e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30933 | 0.30933 | 0.30933 | 0.0 | 82.31 Neigh | 0.024443 | 0.024443 | 0.024443 | 0.0 | 6.50 Comm | 0.011197 | 0.011197 | 0.011197 | 0.0 | 2.98 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.10 Other | | 0.03044 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151389 -515.69862 -515.69862 192.40514 -31.50292 120.65508 488.06326 -515.69862 0 151400 -515.69904 -515.69904 -47.096485 -27.151283 -75.39643 -38.741743 -515.69904 0 151500 -515.69918 -515.69918 0.48402554 0.244227 0.57181961 0.63603001 -515.69918 0 151600 -515.69918 -515.69918 0.11215367 0.128585 0.073024347 0.13485168 -515.69918 0 151700 -515.69918 -515.69918 0.059237474 0.11992198 -0.15628991 0.21408035 -515.69918 0 151800 -515.69918 -515.69918 0.0011982745 0.010591602 -0.010658869 0.0036620908 -515.69918 0 151900 -515.69918 -515.69918 5.1833988e-06 0.00011541373 0.00013436033 -0.00023422386 -515.69918 0 152000 -515.69918 -515.69918 3.0435557e-07 1.6859136e-07 4.8178485e-07 2.6269051e-07 -515.69918 0 152047 -515.69918 -515.69918 -5.1872024e-08 -1.6673484e-08 -5.7556294e-08 -8.1386293e-08 -515.69918 0 Loop time of 1.01504 on 1 procs for 658 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 = -515.698618339 -515.699180093 -515.699180093 Force two-norm initial, final = 0.411712 8.06621e-11 Force max component initial, final = 0.385989 6.43636e-11 Final line search alpha, max atom move = 1 6.43636e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89719 | 0.89719 | 0.89719 | 0.0 | 88.39 Neigh | 0.020824 | 0.020824 | 0.020824 | 0.0 | 2.05 Comm | 0.028396 | 0.028396 | 0.028396 | 0.0 | 2.80 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.07 Other | | 0.06774 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 43 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 : 152047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152047 -515.68834 -515.68834 95.763451 -34.103876 52.934309 268.45992 -515.68834 0 152100 -515.68846 -515.68846 10.120467 8.6746442 15.754322 5.9324347 -515.68846 0 152200 -515.68847 -515.68847 0.14076555 0.16773094 0.070119342 0.18444637 -515.68847 0 152300 -515.68847 -515.68847 -0.0021320642 -0.008314199 0.034435702 -0.032517696 -515.68847 0 152373 -515.68847 -515.68847 0.00043875242 0.00010551328 0.0017210934 -0.00051034941 -515.68847 0 Loop time of 0.575217 on 1 procs for 326 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 = -515.688338631 -515.688468528 -515.688468528 Force two-norm initial, final = 0.222276 1.85393e-06 Force max component initial, final = 0.21234 1.3614e-06 Final line search alpha, max atom move = 1 1.3614e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48057 | 0.48057 | 0.48057 | 0.0 | 83.55 Neigh | 0.045989 | 0.045989 | 0.045989 | 0.0 | 8.00 Comm | 0.0091159 | 0.0091159 | 0.0091159 | 0.0 | 1.58 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.05 Other | | 0.03918 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 152373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152373 -515.69069 -515.69069 39.576861 50.693558 -7.0962908 75.133316 -515.69069 0 152400 -515.6907 -515.6907 -9.0262187 -17.551711 1.4699982 -10.996944 -515.6907 0 152500 -515.6907 -515.6907 1.3296477 1.8058832 1.5554256 0.62763446 -515.6907 0 152600 -515.6907 -515.6907 0.78873818 1.0386258 1.1062774 0.22131134 -515.6907 0 152700 -515.6907 -515.6907 0.43322036 0.12032561 0.42520872 0.75412674 -515.6907 0 152793 -515.6907 -515.6907 0.043705777 -0.017341632 0.14236486 0.0060940994 -515.6907 0 Loop time of 0.478073 on 1 procs for 420 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 = -515.690690504 -515.69070219 -515.69070219 Force two-norm initial, final = 0.0740191 0.000114323 Force max component initial, final = 0.0594308 0.000112615 Final line search alpha, max atom move = 1 0.000112615 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42439 | 0.42439 | 0.42439 | 0.0 | 88.77 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.33 Comm | 0.01193 | 0.01193 | 0.01193 | 0.0 | 2.50 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.09 Other | | 0.03965 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 152793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152793 -515.70554 -515.70554 -60.05646 76.327243 -82.648604 -173.84802 -515.70554 0 152800 -515.70569 -515.70569 2.8449179 -6.5931448 14.736505 0.39139382 -515.70569 0 152900 -515.70574 -515.70574 -2.2819325 -2.5753015 -3.2516069 -1.0188891 -515.70574 0 153000 -515.70574 -515.70574 0.95839572 1.0215129 1.4266749 0.42699927 -515.70574 0 153100 -515.70574 -515.70574 0.42829582 0.25584286 0.41123497 0.61780964 -515.70574 0 153200 -515.70574 -515.70574 -0.0073454666 0.045585574 0.019707222 -0.087329195 -515.70574 0 153259 -515.70574 -515.70574 -0.03435918 -0.036758657 -0.046273624 -0.020045259 -515.70574 0 Loop time of 0.468318 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.705538313 -515.705741305 -515.705741305 Force two-norm initial, final = 0.179557 4.94103e-05 Force max component initial, final = 0.137518 3.66022e-05 Final line search alpha, max atom move = 1 3.66022e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40083 | 0.40083 | 0.40083 | 0.0 | 85.59 Neigh | 0.014631 | 0.014631 | 0.014631 | 0.0 | 3.12 Comm | 0.01321 | 0.01321 | 0.01321 | 0.0 | 2.82 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.09 Other | | 0.0391 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 153259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153259 -515.73422 -515.73422 -147.42117 57.708693 -142.39512 -357.57708 -515.73422 0 153300 -515.73486 -515.73486 -6.0626625 -31.648782 10.625294 2.8355004 -515.73486 0 153400 -515.7349 -515.7349 -1.1429567 -3.1521612 -0.62654384 0.34983483 -515.7349 0 153500 -515.7349 -515.7349 1.0797523 1.6745479 1.0242106 0.54049847 -515.7349 0 153600 -515.7349 -515.7349 -0.068828262 -0.097851575 -0.019839221 -0.088793989 -515.7349 0 153700 -515.7349 -515.7349 0.0020875594 0.0040651917 0.0041183482 -0.0019208618 -515.7349 0 153800 -515.7349 -515.7349 2.9642395e-05 1.2198042e-05 3.4125161e-05 4.2603983e-05 -515.7349 0 153819 -515.7349 -515.7349 -1.0173378e-05 -2.0911091e-05 -2.1227594e-06 -7.4862841e-06 -515.7349 0 Loop time of 0.56277 on 1 procs for 560 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734223006 -515.734896259 -515.734896259 Force two-norm initial, final = 0.333345 1.82262e-08 Force max component initial, final = 0.282837 1.6538e-08 Final line search alpha, max atom move = 1 1.6538e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47534 | 0.47534 | 0.47534 | 0.0 | 84.46 Neigh | 0.024519 | 0.024519 | 0.024519 | 0.0 | 4.36 Comm | 0.016065 | 0.016065 | 0.016065 | 0.0 | 2.85 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.11 Other | | 0.04612 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 153819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153819 -515.77589 -515.77589 -207.07468 78.336227 -204.49408 -495.06619 -515.77589 0 153900 -515.77714 -515.77714 4.0172233 11.047787 -1.4540923 2.4579748 -515.77714 0 154000 -515.77715 -515.77715 -9.4891086 0.24799003 -9.2396226 -19.475693 -515.77715 0 154100 -515.77715 -515.77715 -1.6546108 -4.0537323 -1.3298614 0.41976133 -515.77715 0 154200 -515.77715 -515.77715 -0.031996439 -0.0374883 -0.045462998 -0.013038018 -515.77715 0 154300 -515.77715 -515.77715 -0.0044780231 -0.0051774513 -0.0015104054 -0.0067462126 -515.77715 0 154372 -515.77715 -515.77715 -0.00010629822 0.0012601628 0.00032806924 -0.0019071267 -515.77715 0 Loop time of 0.580126 on 1 procs for 553 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 = -515.775892566 -515.777151937 -515.777151937 Force two-norm initial, final = 0.46137 1.88213e-06 Force max component initial, final = 0.391542 1.50833e-06 Final line search alpha, max atom move = 1 1.50833e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48692 | 0.48692 | 0.48692 | 0.0 | 83.93 Neigh | 0.029673 | 0.029673 | 0.029673 | 0.0 | 5.11 Comm | 0.016583 | 0.016583 | 0.016583 | 0.0 | 2.86 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.09 Other | | 0.04634 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 154372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154372 -515.82904 -515.82904 -261.57211 139.66189 -266.72477 -657.65345 -515.82904 0 154400 -515.83074 -515.83074 -99.185741 -136.9429 -17.954031 -142.6603 -515.83074 0 154500 -515.83088 -515.83088 6.0293442 -7.256088 17.869924 7.4741963 -515.83088 0 154600 -515.83089 -515.83089 0.28521561 0.13366942 0.53789301 0.18408441 -515.83089 0 154700 -515.83089 -515.83089 0.7432436 1.2964323 -0.09040911 1.0237076 -515.83089 0 154800 -515.83089 -515.83089 0.25929875 -0.63072793 0.33197026 1.0766539 -515.83089 0 154889 -515.83089 -515.83089 -0.0024457368 -0.0049773803 0.026178953 -0.028538784 -515.83089 0 Loop time of 0.560217 on 1 procs for 517 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 = -515.829035206 -515.830889544 -515.830889544 Force two-norm initial, final = 0.60768 3.28952e-05 Force max component initial, final = 0.520043 2.25678e-05 Final line search alpha, max atom move = 1 2.25678e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47021 | 0.47021 | 0.47021 | 0.0 | 83.93 Neigh | 0.029867 | 0.029867 | 0.029867 | 0.0 | 5.33 Comm | 0.015641 | 0.015641 | 0.015641 | 0.0 | 2.79 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.09 Other | | 0.04391 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 154889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154889 -515.88774 -515.88774 -269.66619 245.73405 -315.56852 -739.1641 -515.88774 0 154900 -515.88953 -515.88953 -60.896604 -4.1817572 -191.42861 12.920551 -515.88953 0 155000 -515.8899 -515.8899 18.851499 10.683717 -5.2558761 51.126654 -515.8899 0 155100 -515.88991 -515.88991 -0.10027318 -1.3749768 2.8984246 -1.8242673 -515.88991 0 155200 -515.88991 -515.88991 0.0057465798 0.0076947936 0.015657729 -0.0061127833 -515.88991 0 155243 -515.88991 -515.88991 -3.3685475e-07 2.1569241e-05 -1.5938836e-05 -6.6409689e-06 -515.88991 0 Loop time of 0.372035 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887740881 -515.889911788 -515.889911788 Force two-norm initial, final = 0.698933 7.8652e-07 Force max component initial, final = 0.584387 1.84154e-07 Final line search alpha, max atom move = 1 1.84154e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29932 | 0.29932 | 0.29932 | 0.0 | 80.45 Neigh | 0.031893 | 0.031893 | 0.031893 | 0.0 | 8.57 Comm | 0.01126 | 0.01126 | 0.01126 | 0.0 | 3.03 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.09 Other | | 0.02916 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 155243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155243 -515.94416 -515.94416 -215.5919 344.45108 -345.17259 -646.0542 -515.94416 0 155300 -515.94591 -515.94591 16.225661 -22.691588 -7.6087961 78.977367 -515.94591 0 155400 -515.94595 -515.94595 -0.041435315 -0.35214837 -0.0040857907 0.23192821 -515.94595 0 155500 -515.94595 -515.94595 -0.41069606 -1.8241511 0.23598029 0.35608264 -515.94595 0 155600 -515.94595 -515.94595 0.21240078 0.41733098 0.52917557 -0.3093042 -515.94595 0 155700 -515.94595 -515.94595 -0.1362296 -0.11693108 -0.13037088 -0.16138683 -515.94595 0 155800 -515.94595 -515.94595 -0.086172737 0.025370756 -0.0004103022 -0.28347866 -515.94595 0 155900 -515.94595 -515.94595 0.066447302 0.059303838 0.052915462 0.087122605 -515.94595 0 156000 -515.94595 -515.94595 0.00071988771 0.0024393362 0.00051791716 -0.00079759019 -515.94595 0 156014 -515.94595 -515.94595 0.0041146977 -0.023754012 0.038208227 -0.0021101216 -515.94595 0 Loop time of 0.781293 on 1 procs for 771 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.944155664 -515.945952751 -515.945952751 Force two-norm initial, final = 0.669974 3.58392e-05 Force max component initial, final = 0.510674 3.02007e-05 Final line search alpha, max atom move = 1 3.02007e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66397 | 0.66397 | 0.66397 | 0.0 | 84.98 Neigh | 0.03011 | 0.03011 | 0.03011 | 0.0 | 3.85 Comm | 0.021958 | 0.021958 | 0.021958 | 0.0 | 2.81 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.09 Other | | 0.06439 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 156014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156014 -515.9883 -515.9883 -170.59315 386.88943 -363.82185 -534.84704 -515.9883 0 156100 -515.98948 -515.98948 5.847058 4.8714017 8.7506307 3.9191418 -515.98948 0 156200 -515.9895 -515.9895 0.4150507 2.6203533 -0.1386167 -1.2365845 -515.9895 0 156300 -515.9895 -515.9895 -1.3390418 -0.9330966 -0.54903957 -2.5349893 -515.9895 0 156400 -515.9895 -515.9895 -0.02477456 -0.026018835 -0.03452846 -0.013776385 -515.9895 0 156500 -515.9895 -515.9895 -0.00016334405 -0.00026598031 -0.00013306889 -9.0982948e-05 -515.9895 0 156600 -515.9895 -515.9895 -6.3791124e-06 -1.2359884e-05 -1.2665528e-05 5.8880743e-06 -515.9895 0 156700 -515.9895 -515.9895 -2.4184591e-07 -3.6468804e-07 -1.4689247e-07 -2.1395722e-07 -515.9895 0 156781 -515.9895 -515.9895 3.5337415e-09 5.1608717e-09 1.4376045e-09 4.0027483e-09 -515.9895 0 Loop time of 0.800911 on 1 procs for 767 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 = -515.988296197 -515.989500253 -515.989500253 Force two-norm initial, final = 0.615505 1.21742e-11 Force max component initial, final = 0.422703 4.07731e-12 Final line search alpha, max atom move = 1 4.07731e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69176 | 0.69176 | 0.69176 | 0.0 | 86.37 Neigh | 0.024219 | 0.024219 | 0.024219 | 0.0 | 3.02 Comm | 0.021276 | 0.021276 | 0.021276 | 0.0 | 2.66 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.09 Other | | 0.06281 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 156781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156781 -516.01112 -516.01112 -67.945532 414.66364 -359.12767 -259.37257 -516.01112 0 156800 -516.01141 -516.01141 -6.0601249 -4.3298053 -6.313492 -7.5370772 -516.01141 0 156900 -516.01144 -516.01144 0.84481577 1.1091887 0.2204099 1.2048487 -516.01144 0 156993 -516.01144 -516.01144 -0.072294041 -0.023924886 -0.055252509 -0.13770473 -516.01144 0 Loop time of 0.206972 on 1 procs for 212 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 = -516.011120031 -516.01143807 -516.01143807 Force two-norm initial, final = 0.484992 0.000157674 Force max component initial, final = 0.327675 0.000108822 Final line search alpha, max atom move = 1 0.000108822 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17178 | 0.17178 | 0.17178 | 0.0 | 82.99 Neigh | 0.012837 | 0.012837 | 0.012837 | 0.0 | 6.20 Comm | 0.0061789 | 0.0061789 | 0.0061789 | 0.0 | 2.99 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.10 Other | | 0.01594 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 156993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156993 -516.00196 -516.00196 47.743329 383.8777 -328.80234 88.154623 -516.00196 0 157000 -516.00205 -516.00205 8.1964248 7.9868176 11.744385 4.8580719 -516.00205 0 157100 -516.00206 -516.00206 0.24473666 1.2707636 0.35168198 -0.88823555 -516.00206 0 157200 -516.00206 -516.00206 -0.069293567 -0.12516446 -0.18353069 0.10081445 -516.00206 0 157264 -516.00206 -516.00206 0.00044918994 -0.0029926926 0.015322014 -0.010981752 -516.00206 0 Loop time of 0.261823 on 1 procs for 271 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.001957969 -516.002063185 -516.002063185 Force two-norm initial, final = 0.407453 2.12587e-05 Force max component initial, final = 0.303331 1.21095e-05 Final line search alpha, max atom move = 1 1.21095e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22818 | 0.22818 | 0.22818 | 0.0 | 87.15 Neigh | 0.0040367 | 0.0040367 | 0.0040367 | 0.0 | 1.54 Comm | 0.007107 | 0.007107 | 0.007107 | 0.0 | 2.71 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.10 Other | | 0.02218 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 157264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157264 -515.95428 -515.95428 185.18351 313.95455 -275.43752 517.03351 -515.95428 0 157300 -515.95547 -515.95547 14.559843 50.701069 -31.709369 24.687829 -515.95547 0 157400 -515.95554 -515.95554 1.4429274 -1.6412939 3.5468312 2.4232449 -515.95554 0 157500 -515.95554 -515.95554 0.27187379 2.0829885 -1.2034803 -0.063886771 -515.95554 0 157600 -515.95554 -515.95554 0.090326033 0.52576607 -0.1284821 -0.12630586 -515.95554 0 157700 -515.95554 -515.95554 -0.054260521 -0.12705711 -0.11895651 0.083232055 -515.95554 0 157800 -515.95554 -515.95554 -0.0002459453 -0.00028313398 -0.00058263648 0.00012793455 -515.95554 0 157837 -515.95554 -515.95554 1.0158592e-05 9.3561808e-05 -7.274822e-05 9.6621886e-06 -515.95554 0 Loop time of 0.575423 on 1 procs for 573 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.954278077 -515.955536122 -515.955536122 Force two-norm initial, final = 0.553783 9.6458e-08 Force max component initial, final = 0.408559 7.39357e-08 Final line search alpha, max atom move = 1 7.39357e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49314 | 0.49314 | 0.49314 | 0.0 | 85.70 Neigh | 0.017193 | 0.017193 | 0.017193 | 0.0 | 2.99 Comm | 0.016238 | 0.016238 | 0.016238 | 0.0 | 2.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.09 Other | | 0.04819 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 157837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157837 -515.8708 -515.8708 334.25474 230.69604 -201.10166 973.16984 -515.8708 0 157900 -515.87461 -515.87461 -43.71525 -171.63136 43.848953 -3.3633455 -515.87461 0 158000 -515.87471 -515.87471 1.2604493 -5.1907644 5.771616 3.2004963 -515.87471 0 158100 -515.87471 -515.87471 -3.0746641 -3.6602222 -2.0379804 -3.5257899 -515.87471 0 158200 -515.87471 -515.87471 -0.31995523 -0.72967006 0.90411618 -1.1343118 -515.87471 0 158300 -515.87471 -515.87471 0.055191346 0.0078238349 0.069444689 0.088305515 -515.87471 0 158400 -515.87471 -515.87471 -0.0014887539 -0.0020784712 0.002343293 -0.0047310833 -515.87471 0 158500 -515.87471 -515.87471 1.0350318e-05 -4.489743e-05 -2.6533893e-05 0.00010248228 -515.87471 0 158600 -515.87471 -515.87471 -6.0331908e-06 -6.5777504e-06 -5.9185832e-06 -5.6032387e-06 -515.87471 0 158690 -515.87471 -515.87471 1.0774128e-07 1.589714e-07 1.1133653e-07 5.2915915e-08 -515.87471 0 Loop time of 0.861052 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870803714 -515.874710861 -515.874710861 Force two-norm initial, final = 0.864363 1.6045e-10 Force max component initial, final = 0.769101 1.25667e-10 Final line search alpha, max atom move = 1 1.25667e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73048 | 0.73048 | 0.73048 | 0.0 | 84.84 Neigh | 0.033282 | 0.033282 | 0.033282 | 0.0 | 3.87 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 2.87 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.09 Other | | 0.07168 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 158690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158690 -515.76114 -515.76114 507.81291 166.94589 -101.72847 1458.2213 -515.76114 0 158700 -515.76724 -515.76724 24.807768 -41.895303 75.751464 40.567142 -515.76724 0 158800 -515.76877 -515.76877 6.8279462 2.948763 18.492322 -0.9572465 -515.76877 0 158900 -515.76879 -515.76879 -13.741247 -9.8029248 -22.409303 -9.0115114 -515.76879 0 159000 -515.76879 -515.76879 -0.15086164 -0.26139861 -0.96097316 0.76978685 -515.76879 0 159100 -515.76879 -515.76879 -0.00073618995 0.00030971477 -9.2772034e-05 -0.0024255126 -515.76879 0 159106 -515.76879 -515.76879 -0.0045685274 0.033394151 -0.022188434 -0.024911299 -515.76879 0 Loop time of 0.429622 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.761139919 -515.76878925 -515.76878925 Force two-norm initial, final = 1.24012 3.77453e-05 Force max component initial, final = 1.15272 2.64101e-05 Final line search alpha, max atom move = 1 2.64101e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34868 | 0.34868 | 0.34868 | 0.0 | 81.16 Neigh | 0.034744 | 0.034744 | 0.034744 | 0.0 | 8.09 Comm | 0.012736 | 0.012736 | 0.012736 | 0.0 | 2.96 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.08 Other | | 0.03301 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 159106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159106 -515.63867 -515.63867 565.64716 15.842722 -71.745196 1752.8439 -515.63867 0 159200 -515.64892 -515.64892 -31.626924 -54.6007 -64.294061 24.013991 -515.64892 0 159300 -515.64897 -515.64897 1.0213173 -1.303617 4.2750945 0.092474588 -515.64897 0 159400 -515.64897 -515.64897 -0.26429047 -0.38657257 -0.092163163 -0.31413567 -515.64897 0 159500 -515.64897 -515.64897 0.19198775 0.2377819 0.16254612 0.17563523 -515.64897 0 159568 -515.64897 -515.64897 0.05807133 0.058052717 0.079641642 0.036519631 -515.64897 0 Loop time of 0.503188 on 1 procs for 462 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638672938 -515.648969268 -515.648969268 Force two-norm initial, final = 1.47344 8.34794e-05 Force max component initial, final = 1.38614 6.30066e-05 Final line search alpha, max atom move = 1 6.30066e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39885 | 0.39885 | 0.39885 | 0.0 | 79.27 Neigh | 0.049637 | 0.049637 | 0.049637 | 0.0 | 9.86 Comm | 0.015516 | 0.015516 | 0.015516 | 0.0 | 3.08 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.03868 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159568 -515.51379 -515.51379 617.6432 -36.337558 -7.0060256 1896.2732 -515.51379 0 159600 -515.52432 -515.52432 178.04467 -71.227952 438.7468 166.61517 -515.52432 0 159700 -515.52501 -515.52501 -0.92006676 13.293037 -2.1450073 -13.90823 -515.52501 0 159800 -515.52502 -515.52502 1.9648303 2.5834606 5.5539036 -2.2428732 -515.52502 0 159900 -515.52502 -515.52502 0.5664441 1.3899853 -0.64554556 0.95489259 -515.52502 0 160000 -515.52502 -515.52502 0.025425747 0.019430903 0.023059101 0.033787236 -515.52502 0 160100 -515.52502 -515.52502 0.0015247715 -0.0010817165 0.0058466472 -0.00019061621 -515.52502 0 160200 -515.52502 -515.52502 0.0036003654 0.0048813991 0.002756579 0.0031631181 -515.52502 0 160218 -515.52502 -515.52502 0.00020832919 -0.00092695962 0.00071381637 0.00083813084 -515.52502 0 Loop time of 0.684351 on 1 procs for 650 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.513789483 -515.525024393 -515.525024393 Force two-norm initial, final = 1.58985 1.26073e-06 Force max component initial, final = 1.50021 7.33788e-07 Final line search alpha, max atom move = 1 7.33788e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56276 | 0.56276 | 0.56276 | 0.0 | 82.23 Neigh | 0.046157 | 0.046157 | 0.046157 | 0.0 | 6.74 Comm | 0.020247 | 0.020247 | 0.020247 | 0.0 | 2.96 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.09 Other | | 0.05443 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 160218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160218 -515.39426 -515.39426 630.68801 -49.961393 43.614356 1898.4111 -515.39426 0 160300 -515.40532 -515.40532 -13.232789 -13.228383 -15.797978 -10.672006 -515.40532 0 160400 -515.40537 -515.40537 0.16009185 0.25183985 1.6590837 -1.4306481 -515.40537 0 160500 -515.40537 -515.40537 -0.73014217 -0.81442652 -0.027797758 -1.3482023 -515.40537 0 160600 -515.40537 -515.40537 -0.016018311 -0.017225674 -0.012797292 -0.018031967 -515.40537 0 160700 -515.40537 -515.40537 -1.0678169e-06 -3.334838e-07 -4.5504102e-06 1.6804432e-06 -515.40537 0 160800 -515.40537 -515.40537 4.5452281e-08 5.5883717e-08 6.011115e-08 2.0361977e-08 -515.40537 0 160848 -515.40537 -515.40537 6.6425738e-08 1.0596725e-07 1.0074348e-07 -7.4335148e-09 -515.40537 0 Loop time of 0.625482 on 1 procs for 630 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.394260083 -515.405372873 -515.405372873 Force two-norm initial, final = 1.59114 1.21046e-10 Force max component initial, final = 1.50257 8.39222e-11 Final line search alpha, max atom move = 1 8.39222e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53338 | 0.53338 | 0.53338 | 0.0 | 85.28 Neigh | 0.024282 | 0.024282 | 0.024282 | 0.0 | 3.88 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 2.75 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.09 Other | | 0.04992 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 57 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 : 160848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160848 -515.28634 -515.28634 580.9912 -92.46976 41.482043 1793.9613 -515.28634 0 160900 -515.29574 -515.29574 -38.80758 7.345316 -72.776046 -50.992011 -515.29574 0 161000 -515.29601 -515.29601 -3.6261593 -8.7022707 4.2847453 -6.4609524 -515.29601 0 161100 -515.29602 -515.29602 -1.4886035 -2.2512848 0.085605725 -2.3001314 -515.29602 0 161200 -515.29602 -515.29602 -1.7070219 0.74538275 5.8130244 -11.679473 -515.29602 0 161300 -515.29602 -515.29602 0.097688263 0.18056164 0.11824866 -0.0057455069 -515.29602 0 161400 -515.29602 -515.29602 0.08884737 0.17102706 -0.027486702 0.12300175 -515.29602 0 161500 -515.29602 -515.29602 0.0015047693 0.0012713321 0.0013997382 0.0018432375 -515.29602 0 161600 -515.29602 -515.29602 -1.1639907e-06 -7.6369498e-06 5.2578886e-06 -1.1129107e-06 -515.29602 0 161700 -515.29602 -515.29602 -7.8116419e-10 -1.1433726e-09 8.2739351e-10 -2.0275135e-09 -515.29602 0 161761 -515.29602 -515.29602 8.1190729e-09 2.0375211e-08 1.4157887e-09 2.5662188e-09 -515.29602 0 Loop time of 1.01895 on 1 procs for 913 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 = -515.286338129 -515.296018562 -515.296018562 Force two-norm initial, final = 1.50297 1.70683e-11 Force max component initial, final = 1.42056 1.61432e-11 Final line search alpha, max atom move = 1 1.61432e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86462 | 0.86462 | 0.86462 | 0.0 | 84.85 Neigh | 0.044089 | 0.044089 | 0.044089 | 0.0 | 4.33 Comm | 0.027351 | 0.027351 | 0.027351 | 0.0 | 2.68 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.09 Other | | 0.08183 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 161761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161761 -515.19001 -515.19001 484.83345 -153.31537 1.9888065 1605.8269 -515.19001 0 161800 -515.1974 -515.1974 -13.759464 -2.8826043 -17.853487 -20.542302 -515.1974 0 161900 -515.1977 -515.1977 -0.031249033 0.7797787 -2.0925841 1.2190583 -515.1977 0 162000 -515.19772 -515.19772 0.92204945 3.2050416 -5.3053674 4.8664742 -515.19772 0 162100 -515.19772 -515.19772 0.62738694 1.5887465 -1.1834427 1.4768571 -515.19772 0 162200 -515.19772 -515.19772 0.092728302 -0.12100166 0.25341382 0.14577275 -515.19772 0 162300 -515.19772 -515.19772 0.082614904 0.053231133 0.1888475 0.0057660804 -515.19772 0 162400 -515.19772 -515.19772 0.017199983 -0.0022376514 0.016489028 0.037348572 -515.19772 0 162500 -515.19772 -515.19772 -0.00030327807 0.012699335 -0.015423395 0.0018142252 -515.19772 0 162600 -515.19772 -515.19772 -5.930307e-06 3.4229388e-05 -1.3667261e-06 -5.0653583e-05 -515.19772 0 162685 -515.19772 -515.19772 -7.9537351e-08 -1.6289075e-07 -1.2344654e-08 -6.3376646e-08 -515.19772 0 Loop time of 0.977162 on 1 procs for 924 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 = -515.190013147 -515.197716345 -515.197716345 Force two-norm initial, final = 1.34775 1.42363e-10 Force max component initial, final = 1.27214 1.29106e-10 Final line search alpha, max atom move = 1 1.29106e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83313 | 0.83313 | 0.83313 | 0.0 | 85.26 Neigh | 0.033824 | 0.033824 | 0.033824 | 0.0 | 3.46 Comm | 0.027797 | 0.027797 | 0.027797 | 0.0 | 2.84 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.09 Other | | 0.08134 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 162685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162685 -515.10624 -515.10624 434.41751 -127.00466 15.680521 1414.5767 -515.10624 0 162700 -515.1113 -515.1113 71.815947 94.639569 113.17516 7.6331102 -515.1113 0 162800 -515.11217 -515.11217 0.11436027 3.0046791 1.4771039 -4.1387022 -515.11217 0 162900 -515.1122 -515.1122 5.2904456 5.5589085 5.4438513 4.868577 -515.1122 0 163000 -515.1122 -515.1122 0.79111559 1.4190373 0.43502911 0.51928035 -515.1122 0 163100 -515.1122 -515.1122 -0.00040026023 0.0016696009 0.0015875561 -0.0044579377 -515.1122 0 163200 -515.1122 -515.1122 -3.6087351e-08 1.1324207e-06 -1.3937134e-06 1.5303064e-07 -515.1122 0 163285 -515.1122 -515.1122 5.0177363e-09 3.6747067e-09 8.9609701e-10 1.0482405e-08 -515.1122 0 Loop time of 0.656346 on 1 procs for 600 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 = -515.106239734 -515.112202699 -515.112202699 Force two-norm initial, final = 1.18588 1.2052e-11 Force max component initial, final = 1.12105 8.30678e-12 Final line search alpha, max atom move = 1 8.30678e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54374 | 0.54374 | 0.54374 | 0.0 | 82.84 Neigh | 0.043199 | 0.043199 | 0.043199 | 0.0 | 6.58 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 2.81 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.09 Other | | 0.05029 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 163285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163285 -515.03631 -515.03631 379.7894 -85.23267 24.924475 1199.6764 -515.03631 0 163300 -515.03996 -515.03996 45.381789 119.91274 10.362476 5.8701497 -515.03996 0 163400 -515.04062 -515.04062 -0.4917007 -9.5092885 11.986228 -3.9520415 -515.04062 0 163500 -515.04062 -515.04062 0.055969547 4.612076 -4.6472955 0.20312815 -515.04062 0 163600 -515.04062 -515.04062 0.61406626 -1.1358889 -0.056423102 3.0345108 -515.04062 0 163700 -515.04062 -515.04062 -0.07881123 -0.045188611 -0.077562454 -0.11368263 -515.04062 0 163800 -515.04062 -515.04062 -0.0040206144 -0.026856138 0.0022857564 0.012508538 -515.04062 0 163900 -515.04062 -515.04062 0.000493312 0.00061756787 1.9562168e-05 0.00084280597 -515.04062 0 163996 -515.04062 -515.04062 -4.7215405e-05 -4.5562645e-05 -5.1697999e-05 -4.4385573e-05 -515.04062 0 Loop time of 0.743646 on 1 procs for 711 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 = -515.036314256 -515.040621327 -515.040621327 Force two-norm initial, final = 1.00398 6.50927e-08 Force max component initial, final = 0.951074 4.0997e-08 Final line search alpha, max atom move = 1 4.0997e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60499 | 0.60499 | 0.60499 | 0.0 | 81.35 Neigh | 0.033779 | 0.033779 | 0.033779 | 0.0 | 4.54 Comm | 0.020855 | 0.020855 | 0.020855 | 0.0 | 2.80 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.09 Other | | 0.08322 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 163996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163996 -514.98069 -514.98069 325.84769 -29.56024 31.851056 975.25226 -514.98069 0 164000 -514.98202 -514.98202 -983.18769 -1417.434 -1541.0874 8.9583976 -514.98202 0 164100 -514.98355 -514.98355 0.8744413 -9.7440992 7.3564588 5.0109643 -514.98355 0 164200 -514.98356 -514.98356 3.050857 3.046917 7.3332278 -1.2275738 -514.98356 0 164300 -514.98356 -514.98356 0.46054075 0.83809321 -0.011933452 0.5554625 -514.98356 0 164400 -514.98356 -514.98356 0.062488248 0.27439424 0.5655437 -0.65247319 -514.98356 0 164439 -514.98356 -514.98356 0.0056074464 0.010870862 0.027687441 -0.021735964 -514.98356 0 Loop time of 0.475634 on 1 procs for 443 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.980688919 -514.983562403 -514.983562403 Force two-norm initial, final = 0.814557 3.81707e-05 Force max component initial, final = 0.773395 2.19624e-05 Final line search alpha, max atom move = 1 2.19624e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39155 | 0.39155 | 0.39155 | 0.0 | 82.32 Neigh | 0.031178 | 0.031178 | 0.031178 | 0.0 | 6.56 Comm | 0.013847 | 0.013847 | 0.013847 | 0.0 | 2.91 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.09 Other | | 0.03854 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 164439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164439 -514.93966 -514.93966 275.99365 39.545991 37.693843 750.74111 -514.93966 0 164500 -514.94135 -514.94135 -34.975729 -24.042123 -49.913722 -30.971342 -514.94135 0 164600 -514.94138 -514.94138 0.51847002 1.0096992 -0.63480536 1.1805162 -514.94138 0 164700 -514.94138 -514.94138 -0.64127392 -0.64985822 -1.3041468 0.030183251 -514.94138 0 164800 -514.94138 -514.94138 0.21931405 0.50059653 -0.044406234 0.20175187 -514.94138 0 164891 -514.94138 -514.94138 0.00043779631 -0.0002527731 0.0058842349 -0.0043180729 -514.94138 0 Loop time of 0.449667 on 1 procs for 452 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.939659027 -514.941384706 -514.941384706 Force two-norm initial, final = 0.627752 8.90281e-06 Force max component initial, final = 0.595513 4.66861e-06 Final line search alpha, max atom move = 1 4.66861e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37427 | 0.37427 | 0.37427 | 0.0 | 83.23 Neigh | 0.026047 | 0.026047 | 0.026047 | 0.0 | 5.79 Comm | 0.013087 | 0.013087 | 0.013087 | 0.0 | 2.91 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.09 Other | | 0.03579 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 164891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164891 -514.91354 -514.91354 217.34828 97.412703 33.361995 521.27016 -514.91354 0 164900 -514.9142 -514.9142 -8.8587381 -0.69956592 -20.046432 -5.8302159 -514.9142 0 165000 -514.91438 -514.91438 -0.31597194 -0.88786326 1.0749193 -1.1349718 -514.91438 0 165100 -514.91438 -514.91438 0.17949863 0.1303909 0.31872741 0.089377569 -514.91438 0 165200 -514.91438 -514.91438 0.18256933 0.37525531 -0.070190639 0.24264333 -514.91438 0 165300 -514.91438 -514.91438 0.11079829 0.11422834 0.15711387 0.061052676 -514.91438 0 165400 -514.91438 -514.91438 0.00079841844 -0.00081354287 -0.0023636465 0.0055724447 -514.91438 0 165434 -514.91438 -514.91438 0.005979323 -0.0047753037 0.0021433883 0.020569884 -514.91438 0 Loop time of 0.605084 on 1 procs for 543 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 = -514.913536294 -514.914382987 -514.914382987 Force two-norm initial, final = 0.442287 1.68792e-05 Force max component initial, final = 0.413582 1.63209e-05 Final line search alpha, max atom move = 1 1.63209e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51546 | 0.51546 | 0.51546 | 0.0 | 85.19 Neigh | 0.024548 | 0.024548 | 0.024548 | 0.0 | 4.06 Comm | 0.016292 | 0.016292 | 0.016292 | 0.0 | 2.69 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.10 Other | | 0.04806 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 165434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165434 -514.90082 -514.90082 50.34954 -43.448405 -23.829848 218.32687 -514.90082 0 165500 -514.90097 -514.90097 -0.65421542 0.22900496 -4.9788011 2.7871499 -514.90097 0 165600 -514.90097 -514.90097 0.33266064 -0.13011832 1.0746898 0.053410374 -514.90097 0 165700 -514.90097 -514.90097 0.82206102 1.2508531 0.2742623 0.94106766 -514.90097 0 165800 -514.90097 -514.90097 -0.042807507 0.014969559 -0.27473206 0.13133998 -514.90097 0 165900 -514.90097 -514.90097 0.0044127102 0.0054892375 0.0052002309 0.0025486622 -514.90097 0 166000 -514.90097 -514.90097 0.00027391249 0.00029035416 -0.00024971108 0.00078109438 -514.90097 0 166100 -514.90097 -514.90097 1.7606503e-05 -3.1753822e-05 -4.5775598e-05 0.00013034893 -514.90097 0 166200 -514.90097 -514.90097 1.790827e-07 1.9626171e-07 1.5629253e-07 1.8469387e-07 -514.90097 0 166243 -514.90097 -514.90097 -2.1807037e-09 -3.5728348e-09 -7.6178133e-09 4.648537e-09 -514.90097 0 Loop time of 0.807985 on 1 procs for 809 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 = -514.900817973 -514.90097274 -514.90097274 Force two-norm initial, final = 0.186561 1.50693e-11 Force max component initial, final = 0.173254 6.04547e-12 Final line search alpha, max atom move = 1 6.04547e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70482 | 0.70482 | 0.70482 | 0.0 | 87.23 Neigh | 0.014208 | 0.014208 | 0.014208 | 0.0 | 1.76 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 2.66 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.10 Other | | 0.06649 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 166243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166243 -514.90027 -514.90027 1.5406485 6.7713461 -10.644084 8.4946834 -514.90027 0 166300 -514.90027 -514.90027 -0.09818751 0.45175856 -0.34337633 -0.40294476 -514.90027 0 166400 -514.90027 -514.90027 0.0078909626 0.0009503021 0.016107921 0.0066146645 -514.90027 0 166446 -514.90027 -514.90027 6.1388991e-05 0.00011429012 1.5596416e-05 5.4280439e-05 -514.90027 0 Loop time of 0.184282 on 1 procs for 203 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.900269254 -514.900269576 -514.900269576 Force two-norm initial, final = 0.0123409 1.44069e-07 Force max component initial, final = 0.00844707 9.06996e-08 Final line search alpha, max atom move = 1 9.06996e-08 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16398 | 0.16398 | 0.16398 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047827 | 0.0047827 | 0.0047827 | 0.0 | 2.60 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.11 Other | | 0.01527 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 166446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166446 -514.91216 -514.91216 -45.531366 56.53628 2.7208723 -195.85125 -514.91216 0 166500 -514.91228 -514.91228 0.53252125 -5.7239807 8.7882465 -1.4667021 -514.91228 0 166600 -514.91229 -514.91229 0.55239506 -0.38782465 0.32194324 1.7230666 -514.91229 0 166700 -514.91229 -514.91229 0.24055558 0.1553174 -0.26019944 0.82654879 -514.91229 0 166800 -514.91229 -514.91229 -0.050540793 -0.058057687 -0.046612516 -0.046952177 -514.91229 0 166900 -514.91229 -514.91229 0.00053284843 0.00099493342 0.00032813562 0.00027547624 -514.91229 0 167000 -514.91229 -514.91229 9.9573696e-07 -7.5837556e-06 5.6867315e-06 4.884235e-06 -514.91229 0 167066 -514.91229 -514.91229 7.6097664e-08 1.1102259e-07 4.8918064e-08 6.8352339e-08 -514.91229 0 Loop time of 0.597869 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.912161379 -514.912288291 -514.912288291 Force two-norm initial, final = 0.169495 1.33111e-10 Force max component initial, final = 0.155426 8.81007e-11 Final line search alpha, max atom move = 1 8.81007e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51944 | 0.51944 | 0.51944 | 0.0 | 86.88 Neigh | 0.010041 | 0.010041 | 0.010041 | 0.0 | 1.68 Comm | 0.016594 | 0.016594 | 0.016594 | 0.0 | 2.78 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.10 Other | | 0.05112 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167066 -514.93702 -514.93702 -195.19445 -59.459904 -55.141434 -470.98201 -514.93702 0 167100 -514.93769 -514.93769 -41.542459 -40.118713 -52.632813 -31.875852 -514.93769 0 167200 -514.93775 -514.93775 -1.4570534 0.055101109 -1.580682 -2.8455792 -514.93775 0 167300 -514.93775 -514.93775 -0.11161441 -0.027087932 -0.17682571 -0.13092958 -514.93775 0 167400 -514.93775 -514.93775 -0.19394238 -0.18542342 -0.32282247 -0.073581243 -514.93775 0 167500 -514.93775 -514.93775 0.022018386 0.018732016 0.054042278 -0.0067191343 -514.93775 0 167546 -514.93775 -514.93775 0.0011421976 0.00076952197 -0.0026138272 0.005270898 -514.93775 0 Loop time of 0.476588 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.937015957 -514.937749539 -514.937749539 Force two-norm initial, final = 0.397997 1.1593e-05 Force max component initial, final = 0.373751 4.18266e-06 Final line search alpha, max atom move = 1 4.18266e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3948 | 0.3948 | 0.3948 | 0.0 | 82.84 Neigh | 0.027907 | 0.027907 | 0.027907 | 0.0 | 5.86 Comm | 0.013979 | 0.013979 | 0.013979 | 0.0 | 2.93 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.09 Other | | 0.03937 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 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 : 167546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167546 -514.97687 -514.97687 -259.015 -36.895796 -58.253454 -681.89575 -514.97687 0 167600 -514.97838 -514.97838 -8.5779249 -3.1209104 -24.86937 2.2565053 -514.97838 0 167700 -514.97843 -514.97843 -2.0035266 0.13197368 1.8725751 -8.0151285 -514.97843 0 167800 -514.97844 -514.97844 -0.32235291 1.9250676 -2.2073832 -0.68474318 -514.97844 0 167900 -514.97844 -514.97844 -0.40505292 -0.35271418 -0.46960323 -0.39284135 -514.97844 0 168000 -514.97844 -514.97844 -0.012716861 -0.095807752 -0.022912013 0.080569183 -514.97844 0 168100 -514.97844 -514.97844 -0.0010128002 -0.0070419225 -0.000435465 0.0044389868 -514.97844 0 168200 -514.97844 -514.97844 -0.00049918831 -0.00035158258 -0.0011767242 3.0741883e-05 -514.97844 0 168300 -514.97844 -514.97844 -1.0220843e-05 -3.2002837e-05 3.0386029e-05 -2.9045719e-05 -514.97844 0 168376 -514.97844 -514.97844 -8.9468812e-08 -1.0599874e-07 -1.2597397e-07 -3.6433721e-08 -514.97844 0 Loop time of 0.833985 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 = -514.976871796 -514.978435664 -514.978435664 Force two-norm initial, final = 0.571674 1.35204e-10 Force max component initial, final = 0.541034 9.99301e-11 Final line search alpha, max atom move = 1 9.99301e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70384 | 0.70384 | 0.70384 | 0.0 | 84.39 Neigh | 0.034102 | 0.034102 | 0.034102 | 0.0 | 4.09 Comm | 0.024005 | 0.024005 | 0.024005 | 0.0 | 2.88 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.10 Other | | 0.07103 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 168376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168376 -515.03155 -515.03155 -296.95255 30.461228 -52.347456 -868.97142 -515.03155 0 168400 -515.03392 -515.03392 15.160501 -7.1283378 24.604374 28.005468 -515.03392 0 168500 -515.03414 -515.03414 3.3534477 -11.101059 14.519196 6.6422056 -515.03414 0 168600 -515.03414 -515.03414 0.19190008 -2.781739 1.1155144 2.2419249 -515.03414 0 168700 -515.03414 -515.03414 -0.59427434 1.0134136 -2.599784 -0.19645259 -515.03414 0 168800 -515.03414 -515.03414 -0.28535109 -0.32830333 -0.33065929 -0.19709065 -515.03414 0 168900 -515.03414 -515.03414 -0.0046356675 -0.010160986 -0.0057084075 0.0019623912 -515.03414 0 168976 -515.03414 -515.03414 -5.3014632e-05 -5.5811095e-05 -3.8183355e-05 -6.5049445e-05 -515.03414 0 Loop time of 0.614052 on 1 procs for 600 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.031551855 -515.034141535 -515.034141535 Force two-norm initial, final = 0.727302 7.7949e-08 Force max component initial, final = 0.689313 5.16012e-08 Final line search alpha, max atom move = 1 5.16012e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50981 | 0.50981 | 0.50981 | 0.0 | 83.02 Neigh | 0.034418 | 0.034418 | 0.034418 | 0.0 | 5.61 Comm | 0.018085 | 0.018085 | 0.018085 | 0.0 | 2.95 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.10 Other | | 0.05099 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 168976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168976 -515.10068 -515.10068 -336.44433 84.56764 -45.518305 -1048.3823 -515.10068 0 169000 -515.10411 -515.10411 39.6889 1.3966571 2.4025264 115.26752 -515.10411 0 169100 -515.10453 -515.10453 1.3596796 0.99469427 1.0032701 2.0810743 -515.10453 0 169200 -515.10453 -515.10453 -0.54847612 -0.27543113 -0.25303449 -1.1169627 -515.10453 0 169300 -515.10453 -515.10453 -0.65632192 -1.4189192 0.032680095 -0.58272665 -515.10453 0 169400 -515.10453 -515.10453 0.010070894 -0.060705471 -0.31645935 0.40737751 -515.10453 0 169500 -515.10453 -515.10453 0.002523843 0.0026131877 0.004158986 0.00079935539 -515.10453 0 169504 -515.10453 -515.10453 -0.00027953283 -0.00059935773 -0.0012206254 0.00098138461 -515.10453 0 Loop time of 0.545275 on 1 procs for 528 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.100682295 -515.104532509 -515.104532509 Force two-norm initial, final = 0.879508 1.74226e-06 Force max component initial, final = 0.831412 9.67738e-07 Final line search alpha, max atom move = 1 9.67738e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44007 | 0.44007 | 0.44007 | 0.0 | 80.71 Neigh | 0.044329 | 0.044329 | 0.044329 | 0.0 | 8.13 Comm | 0.016669 | 0.016669 | 0.016669 | 0.0 | 3.06 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.09 Other | | 0.04361 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169504 -515.18377 -515.18377 -381.23326 122.56977 -36.979368 -1229.2902 -515.18377 0 169600 -515.189 -515.189 -9.885263 -15.478551 -7.8972319 -6.280006 -515.189 0 169700 -515.18906 -515.18906 -0.72318943 6.2818534 -14.942088 6.4906665 -515.18906 0 169800 -515.18906 -515.18906 0.028472908 1.4378055 0.47260396 -1.8249907 -515.18906 0 169900 -515.18906 -515.18906 -0.42082797 -0.17163215 -1.4973864 0.40653468 -515.18906 0 170000 -515.18906 -515.18906 0.0033072228 0.011108724 -0.010358781 0.0091717247 -515.18906 0 170100 -515.18906 -515.18906 -0.0027502901 -0.0044020671 -0.001212915 -0.0026358882 -515.18906 0 170200 -515.18906 -515.18906 1.9123763e-06 1.8017478e-05 -9.0686636e-06 -3.2116854e-06 -515.18906 0 170300 -515.18906 -515.18906 -5.9635604e-09 -4.8897226e-08 2.5090093e-08 5.9164523e-09 -515.18906 0 170332 -515.18906 -515.18906 2.243855e-08 3.1783882e-08 5.1072881e-09 3.0424481e-08 -515.18906 0 Loop time of 0.825184 on 1 procs for 828 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.183766845 -515.189057641 -515.189057641 Force two-norm initial, final = 1.03229 3.54271e-11 Force max component initial, final = 0.974584 2.51875e-11 Final line search alpha, max atom move = 1 2.51875e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69633 | 0.69633 | 0.69633 | 0.0 | 84.39 Neigh | 0.036558 | 0.036558 | 0.036558 | 0.0 | 4.43 Comm | 0.023742 | 0.023742 | 0.023742 | 0.0 | 2.88 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.09 Other | | 0.06762 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 170332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170332 -515.27965 -515.27965 -454.86649 127.92029 -25.347133 -1467.1726 -515.27965 0 170400 -515.28648 -515.28648 7.2164086 -23.604664 -26.520809 71.774698 -515.28648 0 170500 -515.28664 -515.28664 3.0754443 1.3242582 4.7962306 3.1058441 -515.28664 0 170600 -515.28664 -515.28664 -0.98160115 -5.7384198 -0.27338602 3.0670024 -515.28664 0 170700 -515.28664 -515.28664 1.7373394 3.8236275 0.42995238 0.95843845 -515.28664 0 170800 -515.28664 -515.28664 0.11212217 -0.050036127 0.15467811 0.23172453 -515.28664 0 170900 -515.28664 -515.28664 0.056299002 0.081553856 -0.14482412 0.23216728 -515.28664 0 171000 -515.28664 -515.28664 0.035052459 0.018679756 0.099095361 -0.01261774 -515.28664 0 171100 -515.28664 -515.28664 0.0010375462 0.00072228929 0.0019015914 0.0004887579 -515.28664 0 171129 -515.28664 -515.28664 -5.1831988e-05 -0.00037122034 0.00022108182 -5.35744e-06 -515.28664 0 Loop time of 0.797509 on 1 procs for 797 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.27964518 -515.286640796 -515.286640796 Force two-norm initial, final = 1.22571 3.43696e-07 Force max component initial, final = 1.16278 2.9406e-07 Final line search alpha, max atom move = 1 2.9406e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67133 | 0.67133 | 0.67133 | 0.0 | 84.18 Neigh | 0.037199 | 0.037199 | 0.037199 | 0.0 | 4.66 Comm | 0.022772 | 0.022772 | 0.022772 | 0.0 | 2.86 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.10 Other | | 0.06529 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 171129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171129 -515.38646 -515.38646 -534.81501 88.584615 -18.701501 -1674.3282 -515.38646 0 171200 -515.39531 -515.39531 31.726856 18.892691 81.307246 -5.0193691 -515.39531 0 171300 -515.39555 -515.39555 10.606668 7.6614805 19.10311 5.0554131 -515.39555 0 171400 -515.39555 -515.39555 -1.1439361 3.3717119 -5.6558606 -1.1476596 -515.39555 0 171500 -515.39555 -515.39555 0.94370354 -0.90816991 1.8934454 1.8458351 -515.39555 0 171600 -515.39555 -515.39555 0.29655684 0.12641719 0.19254525 0.57070808 -515.39555 0 171700 -515.39555 -515.39555 0.090876625 0.046317563 0.11837629 0.10793603 -515.39555 0 171800 -515.39555 -515.39555 0.16023484 0.46000661 -0.023420676 0.044118575 -515.39555 0 171900 -515.39555 -515.39555 0.0063673052 0.010397489 0.01177383 -0.0030694038 -515.39555 0 171908 -515.39555 -515.39555 0.0036310993 0.0046208344 0.07608163 -0.069809166 -515.39555 0 Loop time of 0.783018 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 = -515.386457978 -515.395553816 -515.395553816 Force two-norm initial, final = 1.39236 8.21507e-05 Force max component initial, final = 1.32647 6.02497e-05 Final line search alpha, max atom move = 1 6.02497e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64237 | 0.64237 | 0.64237 | 0.0 | 82.04 Neigh | 0.052357 | 0.052357 | 0.052357 | 0.0 | 6.69 Comm | 0.023668 | 0.023668 | 0.023668 | 0.0 | 3.02 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.06377 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 171908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171908 -515.50597 -515.50597 -716.3895 -52.163558 -81.572011 -2015.4329 -515.50597 0 172000 -515.51827 -515.51827 4.2516615 1.3240452 10.714571 0.71636845 -515.51827 0 172100 -515.51837 -515.51837 -4.5479049 -5.4405077 -1.5577321 -6.645475 -515.51837 0 172200 -515.51837 -515.51837 -1.7898096 -4.1767943 1.3269807 -2.5196154 -515.51837 0 172300 -515.51837 -515.51837 0.11379267 0.49769991 -0.28878854 0.13246665 -515.51837 0 172381 -515.51837 -515.51837 -0.0016870475 -0.0089233959 7.2826467e-05 0.0037894269 -515.51837 0 Loop time of 0.545073 on 1 procs for 473 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 = -515.505969549 -515.518368729 -515.518368729 Force two-norm initial, final = 1.66574 9.48996e-06 Force max component initial, final = 1.59598 7.06131e-06 Final line search alpha, max atom move = 1 7.06131e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44375 | 0.44375 | 0.44375 | 0.0 | 81.41 Neigh | 0.037457 | 0.037457 | 0.037457 | 0.0 | 6.87 Comm | 0.016726 | 0.016726 | 0.016726 | 0.0 | 3.07 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.09 Other | | 0.04657 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 172381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172381 -515.63795 -515.63795 -686.85496 -38.43006 -26.928613 -1995.2062 -515.63795 0 172400 -515.64897 -515.64897 111.10937 211.1493 28.484677 93.694128 -515.64897 0 172500 -515.65028 -515.65028 -10.008556 -27.342573 4.8603181 -7.5434131 -515.65028 0 172600 -515.65029 -515.65029 -0.18382086 3.7579161 -2.6634358 -1.6459428 -515.65029 0 172700 -515.65029 -515.65029 0.073656885 0.13823859 0.0095532809 0.073178784 -515.65029 0 172800 -515.65029 -515.65029 0.032200931 0.059570555 -0.12835717 0.16538941 -515.65029 0 172900 -515.65029 -515.65029 0.00023558787 0.00016320858 -4.2627716e-05 0.00058618275 -515.65029 0 173000 -515.65029 -515.65029 7.0272282e-05 2.488165e-05 0.00012253138 6.3403823e-05 -515.65029 0 173100 -515.65029 -515.65029 -3.4299472e-09 -4.024639e-08 -5.5145592e-08 8.5102141e-08 -515.65029 0 173144 -515.65029 -515.65029 3.6754419e-07 3.8493293e-07 4.5631187e-07 2.6138777e-07 -515.65029 0 Loop time of 0.806375 on 1 procs for 763 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 = -515.637947029 -515.650290306 -515.650290306 Force two-norm initial, final = 1.65121 5.19183e-10 Force max component initial, final = 1.57907 3.60961e-10 Final line search alpha, max atom move = 1 3.60961e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66392 | 0.66392 | 0.66392 | 0.0 | 82.33 Neigh | 0.042949 | 0.042949 | 0.042949 | 0.0 | 5.33 Comm | 0.034327 | 0.034327 | 0.034327 | 0.0 | 4.26 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.06427 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 173144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173144 -515.76999 -515.76999 -633.01398 -64.518338 39.286286 -1873.8099 -515.76999 0 173200 -515.78072 -515.78072 -110.6482 -57.406308 -162.1952 -112.34309 -515.78072 0 173300 -515.78101 -515.78101 -1.4602469 -1.2226771 0.56594752 -3.724011 -515.78101 0 173400 -515.78101 -515.78101 3.5299278 2.7447772 5.3756932 2.4693129 -515.78101 0 173500 -515.78101 -515.78101 0.022094531 0.10040613 -0.070415826 0.036293286 -515.78101 0 173600 -515.78101 -515.78101 -9.0942512e-06 0.00021197964 0.00013567609 -0.00037493849 -515.78101 0 173638 -515.78101 -515.78101 -0.00035575711 -0.00070482657 0.0010188868 -0.0013813315 -515.78101 0 Loop time of 0.497854 on 1 procs for 494 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.769986937 -515.781013456 -515.781013456 Force two-norm initial, final = 1.55431 1.47559e-06 Force max component initial, final = 1.48222 1.09284e-06 Final line search alpha, max atom move = 1 1.09284e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39299 | 0.39299 | 0.39299 | 0.0 | 78.94 Neigh | 0.050781 | 0.050781 | 0.050781 | 0.0 | 10.20 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 3.04 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.09 Other | | 0.03839 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 173638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173638 -515.89047 -515.89047 -605.59051 -211.50016 57.158773 -1662.4301 -515.89047 0 173700 -515.89905 -515.89905 -1.4127372 13.838083 10.886209 -28.962504 -515.89905 0 173800 -515.89923 -515.89923 3.2162871 7.328774 2.0332722 0.2868152 -515.89923 0 173900 -515.89924 -515.89924 -0.78256903 1.403962 -1.9446232 -1.8070459 -515.89924 0 174000 -515.89924 -515.89924 0.027204974 0.062951815 0.073515001 -0.054851894 -515.89924 0 174055 -515.89924 -515.89924 -0.0010880903 -0.0058793844 -0.0018716699 0.0044867833 -515.89924 0 Loop time of 0.447393 on 1 procs for 417 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890471434 -515.899236183 -515.899236183 Force two-norm initial, final = 1.39097 2.00529e-05 Force max component initial, final = 1.31442 4.6463e-06 Final line search alpha, max atom move = 1 4.6463e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36035 | 0.36035 | 0.36035 | 0.0 | 80.54 Neigh | 0.036211 | 0.036211 | 0.036211 | 0.0 | 8.09 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 3.09 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.09 Other | | 0.03653 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 174055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174055 -515.98751 -515.98751 -465.38383 -277.22214 158.06897 -1276.9983 -515.98751 0 174100 -515.99248 -515.99248 -15.125641 -34.69292 -1.6275989 -9.0564024 -515.99248 0 174200 -515.99266 -515.99266 0.014961911 -0.246044 3.2974053 -3.0064756 -515.99266 0 174300 -515.99266 -515.99266 0.84760222 -1.1645983 2.2635264 1.4438785 -515.99266 0 174400 -515.99266 -515.99266 0.0074080727 0.010081769 0.0052488766 0.0068935723 -515.99266 0 174462 -515.99266 -515.99266 0.0005310855 0.0022839873 0.002116107 -0.0028068378 -515.99266 0 Loop time of 0.413394 on 1 procs for 407 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.987513001 -515.992663194 -515.992663194 Force two-norm initial, final = 1.09091 5.77863e-06 Force max component initial, final = 1.00926 2.21861e-06 Final line search alpha, max atom move = 1 2.21861e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3375 | 0.3375 | 0.3375 | 0.0 | 81.64 Neigh | 0.029636 | 0.029636 | 0.029636 | 0.0 | 7.17 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 3.00 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.09 Other | | 0.03334 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 174462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174462 -516.04839 -516.04839 -293.24339 -355.70061 259.33049 -783.36004 -516.04839 0 174500 -516.05023 -516.05023 -3.4397288 -23.157149 -2.9497403 15.787702 -516.05023 0 174600 -516.05031 -516.05031 -3.4712151 -3.1730543 -7.1914146 -0.049176254 -516.05031 0 174700 -516.05031 -516.05031 -1.5116703 -2.4070596 -0.97718202 -1.1507693 -516.05031 0 174800 -516.05032 -516.05032 0.40770846 1.2295421 -0.55038776 0.54397109 -516.05032 0 174900 -516.05032 -516.05032 -0.0023708611 0.020213401 -0.021499959 -0.0058260253 -516.05032 0 175000 -516.05032 -516.05032 8.1547329e-06 3.733776e-06 1.4424922e-05 6.3055004e-06 -516.05032 0 175052 -516.05032 -516.05032 1.1157233e-06 1.177191e-05 -8.5679985e-06 1.4325811e-07 -516.05032 0 Loop time of 0.657435 on 1 procs for 590 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 = -516.048387027 -516.050315268 -516.050315268 Force two-norm initial, final = 0.738422 2.18707e-08 Force max component initial, final = 0.618937 9.30021e-09 Final line search alpha, max atom move = 1 9.30021e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55976 | 0.55976 | 0.55976 | 0.0 | 85.14 Neigh | 0.02477 | 0.02477 | 0.02477 | 0.0 | 3.77 Comm | 0.017936 | 0.017936 | 0.017936 | 0.0 | 2.73 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.09 Other | | 0.05423 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 175052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175052 -516.06757 -516.06757 -107.72215 -423.05776 346.14034 -246.24902 -516.06757 0 175100 -516.06779 -516.06779 4.0794748 2.3609707 -13.840998 23.718452 -516.06779 0 175200 -516.0678 -516.0678 -2.9511496 -3.0354939 -2.5328622 -3.2850928 -516.0678 0 175300 -516.0678 -516.0678 0.18510909 -0.097305948 -1.0605839 1.7132171 -516.0678 0 175400 -516.0678 -516.0678 -0.60221076 -0.83313811 -1.0575795 0.084085321 -516.0678 0 175500 -516.0678 -516.0678 -4.8339325e-06 0.00095137258 -0.0016655619 0.00069968749 -516.0678 0 175596 -516.0678 -516.0678 0.00035445488 0.0003960455 0.00036505476 0.00030226438 -516.0678 0 Loop time of 0.554494 on 1 procs for 544 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.06756629 -516.067799668 -516.067799668 Force two-norm initial, final = 0.477709 4.97898e-07 Force max component initial, final = 0.3342 3.12899e-07 Final line search alpha, max atom move = 1 3.12899e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46568 | 0.46568 | 0.46568 | 0.0 | 83.98 Neigh | 0.025832 | 0.025832 | 0.025832 | 0.0 | 4.66 Comm | 0.015815 | 0.015815 | 0.015815 | 0.0 | 2.85 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.09 Other | | 0.04654 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175596 -516.04829 -516.04829 66.122047 -457.06557 404.75642 250.67529 -516.04829 0 175600 -516.04847 -516.04847 -193.12341 -455.74231 50.282218 -173.91014 -516.04847 0 175700 -516.04857 -516.04857 -0.80642518 -0.43321491 -1.3806591 -0.60540154 -516.04857 0 175800 -516.04857 -516.04857 -0.058070748 -0.16827707 -0.34329175 0.33735658 -516.04857 0 175900 -516.04857 -516.04857 0.19966224 0.51895077 0.85455102 -0.77451509 -516.04857 0 176000 -516.04857 -516.04857 -0.1028245 -0.19473969 0.064621188 -0.17835499 -516.04857 0 176100 -516.04857 -516.04857 2.1712684e-05 2.5115669e-05 0.00028039963 -0.00024037725 -516.04857 0 176169 -516.04857 -516.04857 -4.3754434e-05 -3.585996e-05 -3.1554979e-05 -6.3848361e-05 -516.04857 0 Loop time of 0.589804 on 1 procs for 573 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.048294509 -516.048569123 -516.048569123 Force two-norm initial, final = 0.525849 9.12426e-08 Force max component initial, final = 0.361043 5.04325e-08 Final line search alpha, max atom move = 1 5.04325e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50566 | 0.50566 | 0.50566 | 0.0 | 85.73 Neigh | 0.0092249 | 0.0092249 | 0.0092249 | 0.0 | 1.56 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.58 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.09 Other | | 0.05901 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 176169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176169 -515.99286 -515.99286 272.55713 56.001575 3.6126838 758.05712 -515.99286 0 176200 -515.9944 -515.9944 81.722711 67.246176 124.90587 53.016093 -515.9944 0 176300 -515.99455 -515.99455 -0.16033814 -8.7828664 -1.3297075 9.6315594 -515.99455 0 176400 -515.99455 -515.99455 0.055847881 0.028101791 0.79936825 -0.6599264 -515.99455 0 176500 -515.99455 -515.99455 -0.029012879 0.032457422 -0.10290808 -0.016587983 -515.99455 0 176600 -515.99455 -515.99455 0.00093727282 0.00077812012 0.00090645613 0.0011272422 -515.99455 0 176609 -515.99455 -515.99455 0.00012704946 -0.0011023009 -0.00047367574 0.001957125 -515.99455 0 Loop time of 0.451983 on 1 procs for 440 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 = -515.992861542 -515.994549526 -515.994549526 Force two-norm initial, final = 0.632645 1.82108e-06 Force max component initial, final = 0.598824 1.54591e-06 Final line search alpha, max atom move = 1 1.54591e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3727 | 0.3727 | 0.3727 | 0.0 | 82.46 Neigh | 0.023624 | 0.023624 | 0.023624 | 0.0 | 5.23 Comm | 0.012749 | 0.012749 | 0.012749 | 0.0 | 2.82 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.09 Other | | 0.04241 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176609 -515.93749 -515.93749 244.99891 -413.33302 380.0686 768.26115 -515.93749 0 176700 -515.93929 -515.93929 -7.7032532 -23.366703 -4.7870134 5.0439566 -515.93929 0 176800 -515.9393 -515.9393 0.75642105 -0.38062376 1.2513114 1.3985756 -515.9393 0 176900 -515.9393 -515.9393 0.037117759 0.021608294 0.060565906 0.029179076 -515.9393 0 177000 -515.9393 -515.9393 -6.3061937e-07 1.5195839e-06 -2.5055794e-06 -9.0586261e-07 -515.9393 0 177016 -515.9393 -515.9393 -5.5777889e-06 -3.4493398e-05 1.7738702e-05 2.1329316e-08 -515.9393 0 Loop time of 0.444544 on 1 procs for 407 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 = -515.937487142 -515.939298177 -515.939298177 Force two-norm initial, final = 0.779052 3.07796e-08 Force max component initial, final = 0.606981 2.72626e-08 Final line search alpha, max atom move = 1 2.72626e-08 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36441 | 0.36441 | 0.36441 | 0.0 | 81.97 Neigh | 0.020835 | 0.020835 | 0.020835 | 0.0 | 4.69 Comm | 0.02193 | 0.02193 | 0.02193 | 0.0 | 4.93 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.09 Other | | 0.0369 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 177016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177016 -515.86877 -515.86877 331.19009 -355.28272 370.44058 978.41241 -515.86877 0 177100 -515.87156 -515.87156 -0.63565231 -10.746451 -2.5592482 11.398742 -515.87156 0 177200 -515.87157 -515.87157 -0.74823542 -4.5247665 2.1949079 0.085152269 -515.87157 0 177300 -515.87157 -515.87157 -0.51840285 0.94314195 -1.6453727 -0.85297783 -515.87157 0 177400 -515.87157 -515.87157 0.00021538553 0.00010477353 -0.020670377 0.02121176 -515.87157 0 177500 -515.87157 -515.87157 0.0022863339 0.0034256769 0.0030323104 0.00040101429 -515.87157 0 177600 -515.87157 -515.87157 5.5006345e-06 5.9972743e-06 8.4384729e-06 2.0661562e-06 -515.87157 0 177700 -515.87157 -515.87157 7.9023369e-08 -1.867503e-07 4.2951159e-07 -5.6911824e-09 -515.87157 0 177777 -515.87157 -515.87157 -4.6524246e-09 -2.3475592e-08 -1.8524455e-08 2.8042773e-08 -515.87157 0 Loop time of 0.808033 on 1 procs for 761 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 = -515.868772602 -515.871571605 -515.871571605 Force two-norm initial, final = 0.909805 4.00762e-11 Force max component initial, final = 0.77313 2.2157e-11 Final line search alpha, max atom move = 1 2.2157e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69006 | 0.69006 | 0.69006 | 0.0 | 85.40 Neigh | 0.030791 | 0.030791 | 0.030791 | 0.0 | 3.81 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 2.71 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.10 Other | | 0.06439 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177777 -515.79881 -515.79881 377.02586 -260.99442 339.27706 1052.7949 -515.79881 0 177800 -515.80162 -515.80162 -31.076661 -27.69492 -91.553459 26.018396 -515.80162 0 177900 -515.80195 -515.80195 -11.113565 -2.6478137 -15.627408 -15.065474 -515.80195 0 178000 -515.80195 -515.80195 0.73664764 1.2168491 2.948058 -1.9549641 -515.80195 0 178100 -515.80195 -515.80195 -0.015103394 -0.032660513 0.037535468 -0.050185138 -515.80195 0 178200 -515.80195 -515.80195 0.0029587613 0.0029943802 0.0035725847 0.002309319 -515.80195 0 178300 -515.80195 -515.80195 2.5589639e-06 2.4490114e-06 2.3866837e-06 2.8411966e-06 -515.80195 0 178400 -515.80195 -515.80195 -7.7097108e-09 -9.6141919e-09 -2.1104334e-08 7.5893934e-09 -515.80195 0 178489 -515.80195 -515.80195 -3.5915463e-09 -4.5082402e-09 -4.8128693e-09 -1.4535292e-09 -515.80195 0 Loop time of 0.687192 on 1 procs for 712 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79881308 -515.801951936 -515.801951936 Force two-norm initial, final = 0.938073 7.60049e-12 Force max component initial, final = 0.832074 3.80448e-12 Final line search alpha, max atom move = 1 3.80448e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58042 | 0.58042 | 0.58042 | 0.0 | 84.46 Neigh | 0.028869 | 0.028869 | 0.028869 | 0.0 | 4.20 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 2.83 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.09 Other | | 0.0577 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 178489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178489 -515.73589 -515.73589 393.03314 -136.99442 295.49106 1020.6028 -515.73589 0 178500 -515.73817 -515.73817 -32.753074 -46.744266 -37.812261 -13.702695 -515.73817 0 178600 -515.73876 -515.73876 -5.5701792 -7.3099236 -2.0344587 -7.3661554 -515.73876 0 178700 -515.73876 -515.73876 -1.3659382 -3.9055995 2.7336301 -2.9258453 -515.73876 0 178800 -515.73876 -515.73876 0.56876831 0.22894043 0.74280047 0.73456404 -515.73876 0 178900 -515.73876 -515.73876 -0.041080573 -0.29832801 -0.14480129 0.31988759 -515.73876 0 179000 -515.73876 -515.73876 -0.15901854 -0.19519265 -0.20155022 -0.080312756 -515.73876 0 179100 -515.73876 -515.73876 -0.023066503 0.015959185 -0.047074787 -0.038083907 -515.73876 0 179200 -515.73876 -515.73876 -0.0045602051 -0.0049678221 -0.0041174653 -0.0045953278 -515.73876 0 179300 -515.73876 -515.73876 -1.258769e-05 -1.5763871e-05 -1.4681602e-05 -7.317597e-06 -515.73876 0 179377 -515.73876 -515.73876 5.0808903e-09 -8.4646482e-09 2.9005658e-09 2.0806753e-08 -515.73876 0 Loop time of 0.866124 on 1 procs for 888 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.735886221 -515.738763569 -515.738763569 Force two-norm initial, final = 0.884872 4.16035e-11 Force max component initial, final = 0.806821 1.64477e-11 Final line search alpha, max atom move = 1 1.64477e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73996 | 0.73996 | 0.73996 | 0.0 | 85.43 Neigh | 0.02803 | 0.02803 | 0.02803 | 0.0 | 3.24 Comm | 0.025024 | 0.025024 | 0.025024 | 0.0 | 2.89 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.09 Other | | 0.07208 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 179377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179377 -515.68546 -515.68546 349.45886 -75.885827 233.48409 890.77833 -515.68546 0 179400 -515.68733 -515.68733 152.74561 225.19112 121.87093 111.17478 -515.68733 0 179500 -515.68758 -515.68758 -12.047164 2.5838088 -15.448502 -23.276801 -515.68758 0 179600 -515.68759 -515.68759 0.024099146 0.22275438 0.14606569 -0.29652263 -515.68759 0 179700 -515.68759 -515.68759 -0.052588706 0.084191671 -0.048565422 -0.19339237 -515.68759 0 179800 -515.68759 -515.68759 9.7342343e-06 0.00061779998 -0.00011269707 -0.00047590021 -515.68759 0 179844 -515.68759 -515.68759 1.9771345e-06 -4.9991841e-05 6.9511818e-06 4.8972063e-05 -515.68759 0 Loop time of 0.482471 on 1 procs for 467 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 = -515.685463178 -515.687587671 -515.687587671 Force two-norm initial, final = 0.76208 1.13527e-07 Force max component initial, final = 0.704366 3.95407e-08 Final line search alpha, max atom move = 1 3.95407e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3968 | 0.3968 | 0.3968 | 0.0 | 82.24 Neigh | 0.030003 | 0.030003 | 0.030003 | 0.0 | 6.22 Comm | 0.014008 | 0.014008 | 0.014008 | 0.0 | 2.90 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.08 Other | | 0.04116 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 179844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179844 -515.64845 -515.64845 277.32216 -40.996497 165.52745 707.43554 -515.64845 0 179900 -515.64968 -515.64968 19.18288 7.3862832 37.625752 12.536605 -515.64968 0 180000 -515.64973 -515.64973 -1.155184 -0.94994743 -2.2036518 -0.31195264 -515.64973 0 180100 -515.64973 -515.64973 0.95890948 -1.0837401 1.7822544 2.1782141 -515.64973 0 180200 -515.64973 -515.64973 -0.64249134 0.19906055 -1.3222122 -0.80432235 -515.64973 0 180300 -515.64973 -515.64973 0.0098754719 0.014139016 0.037902119 -0.02241472 -515.64973 0 180333 -515.64973 -515.64973 -0.001249622 -0.00077235356 -0.0018001625 -0.00117635 -515.64973 0 Loop time of 0.518944 on 1 procs for 489 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.64845001 -515.649733297 -515.649733297 Force two-norm initial, final = 0.598351 1.99627e-06 Force max component initial, final = 0.559517 1.42403e-06 Final line search alpha, max atom move = 1 1.42403e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42654 | 0.42654 | 0.42654 | 0.0 | 82.19 Neigh | 0.034493 | 0.034493 | 0.034493 | 0.0 | 6.65 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 2.94 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.09 Other | | 0.04206 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 180333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180333 -515.62608 -515.62608 195.66596 -18.14657 106.76035 498.3841 -515.62608 0 180400 -515.62664 -515.62664 -10.061753 -15.902701 -12.761578 -1.5209789 -515.62664 0 180500 -515.62665 -515.62665 -0.50106256 -0.65821934 0.21232501 -1.0572933 -515.62665 0 180600 -515.62665 -515.62665 -0.21767772 0.14735189 -0.30051889 -0.49986615 -515.62665 0 180700 -515.62665 -515.62665 0.29220245 0.67576167 -0.15575649 0.35660218 -515.62665 0 180800 -515.62665 -515.62665 0.0060949891 0.0065789586 0.01383129 -0.0021252816 -515.62665 0 180900 -515.62665 -515.62665 8.1967409e-05 -0.00015987146 4.580938e-05 0.00035996431 -515.62665 0 181000 -515.62665 -515.62665 6.9575793e-07 5.0025353e-06 3.0060113e-07 -3.2158627e-06 -515.62665 0 181100 -515.62665 -515.62665 1.1711868e-07 1.1051382e-07 1.1857784e-07 1.2226439e-07 -515.62665 0 181131 -515.62665 -515.62665 2.4882109e-08 2.1103397e-08 1.9641615e-08 3.3901316e-08 -515.62665 0 Loop time of 1.46921 on 1 procs for 798 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.626075751 -515.626653487 -515.626653487 Force two-norm initial, final = 0.416756 3.53714e-11 Force max component initial, final = 0.394248 2.68172e-11 Final line search alpha, max atom move = 1 2.68172e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2521 | 1.2521 | 1.2521 | 0.0 | 85.22 Neigh | 0.041561 | 0.041561 | 0.041561 | 0.0 | 2.83 Comm | 0.023041 | 0.023041 | 0.023041 | 0.0 | 1.57 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.06 Other | | 0.1515 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 181131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181131 -515.61671 -515.61671 98.572292 -27.150142 48.34663 274.52039 -515.61671 0 181200 -515.61684 -515.61684 -1.277648 -2.8334297 -4.2024157 3.2029014 -515.61684 0 181300 -515.61684 -515.61684 0.13748406 -0.27345227 0.76781044 -0.081905982 -515.61684 0 181400 -515.61684 -515.61684 0.0016622733 -0.023493031 0.069192121 -0.04071227 -515.61684 0 181500 -515.61684 -515.61684 8.441183e-05 6.3677575e-05 6.7423376e-05 0.00012213454 -515.61684 0 181600 -515.61684 -515.61684 -3.9544282e-07 -2.1875753e-07 -7.4243431e-07 -2.2513661e-07 -515.61684 0 181627 -515.61684 -515.61684 -4.0738958e-08 -1.0799496e-07 -2.5569189e-08 1.1347278e-08 -515.61684 0 Loop time of 0.515247 on 1 procs for 496 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 = -515.616706197 -515.616839451 -515.616839451 Force two-norm initial, final = 0.225645 9.28789e-11 Force max component initial, final = 0.217188 8.54477e-11 Final line search alpha, max atom move = 1 8.54477e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44782 | 0.44782 | 0.44782 | 0.0 | 86.91 Neigh | 0.011985 | 0.011985 | 0.011985 | 0.0 | 2.33 Comm | 0.013541 | 0.013541 | 0.013541 | 0.0 | 2.63 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.10 Other | | 0.04132 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 181627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181627 -515.62014 -515.62014 27.162877 52.264705 -12.868867 42.092794 -515.62014 0 181700 -515.62015 -515.62015 -0.015046433 0.012016724 0.042739281 -0.099895305 -515.62015 0 181800 -515.62015 -515.62015 0.012140991 0.0067546433 0.019783154 0.0098851752 -515.62015 0 181807 -515.62015 -515.62015 -0.0053788556 -0.0033697988 -0.021263459 0.008496691 -515.62015 0 Loop time of 0.171295 on 1 procs for 180 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.620143327 -515.62015364 -515.62015364 Force two-norm initial, final = 0.0573193 4.98469e-05 Force max component initial, final = 0.0413522 1.68243e-05 Final line search alpha, max atom move = 1 1.68243e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15001 | 0.15001 | 0.15001 | 0.0 | 87.57 Neigh | 0.0023062 | 0.0023062 | 0.0023062 | 0.0 | 1.35 Comm | 0.0045173 | 0.0045173 | 0.0045173 | 0.0 | 2.64 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.08 Other | | 0.01427 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 181807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181807 -515.63638 -515.63638 -60.921863 65.982611 -70.349665 -178.39853 -515.63638 0 181900 -515.6366 -515.6366 8.4032508 10.079008 8.6189662 6.5117781 -515.6366 0 182000 -515.6366 -515.6366 0.12087533 -0.11043688 -0.10514727 0.57821015 -515.6366 0 182100 -515.6366 -515.6366 0.0073374733 -0.030645616 -0.031198934 0.08385697 -515.6366 0 182200 -515.6366 -515.6366 0.041156976 0.066721671 0.011895429 0.044853829 -515.6366 0 182222 -515.6366 -515.6366 -0.0074077544 -0.012701378 0.0041230957 -0.013644981 -515.6366 0 Loop time of 0.430783 on 1 procs for 415 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636381697 -515.636597374 -515.636597374 Force two-norm initial, final = 0.177403 1.71394e-05 Force max component initial, final = 0.141152 1.07962e-05 Final line search alpha, max atom move = 1 1.07962e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36738 | 0.36738 | 0.36738 | 0.0 | 85.28 Neigh | 0.014472 | 0.014472 | 0.014472 | 0.0 | 3.36 Comm | 0.012091 | 0.012091 | 0.012091 | 0.0 | 2.81 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.09 Other | | 0.03636 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 182222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182222 -515.66687 -515.66687 -142.25474 53.183833 -119.43216 -360.51589 -515.66687 0 182300 -515.66755 -515.66755 3.6391544 14.816872 -7.710479 3.81107 -515.66755 0 182400 -515.66757 -515.66757 0.24225823 -2.8640639 2.2335398 1.3572988 -515.66757 0 182500 -515.66757 -515.66757 -0.071913783 -0.041583999 -0.14844048 -0.025716871 -515.66757 0 182600 -515.66757 -515.66757 -0.09764688 -0.086567278 0.0074565655 -0.21382993 -515.66757 0 182655 -515.66757 -515.66757 0.0087619404 -0.050843435 0.028143787 0.048985469 -515.66757 0 Loop time of 0.450915 on 1 procs for 433 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 = -515.666873687 -515.667569673 -515.667569673 Force two-norm initial, final = 0.330103 6.06069e-05 Force max component initial, final = 0.285231 4.02205e-05 Final line search alpha, max atom move = 1 4.02205e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37641 | 0.37641 | 0.37641 | 0.0 | 83.48 Neigh | 0.025043 | 0.025043 | 0.025043 | 0.0 | 5.55 Comm | 0.012935 | 0.012935 | 0.012935 | 0.0 | 2.87 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.09 Other | | 0.03603 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 182655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182655 -515.71009 -515.71009 -239.27255 93.51417 -185.9363 -625.39551 -515.71009 0 182700 -515.71154 -515.71154 40.984154 59.443359 5.4671591 58.041943 -515.71154 0 182800 -515.71159 -515.71159 -2.6135983 -2.2376638 -0.8964159 -4.7067151 -515.71159 0 182900 -515.71159 -515.71159 0.47007422 -0.39382069 0.99184627 0.81219709 -515.71159 0 183000 -515.71159 -515.71159 -0.38396153 -0.37282402 -1.463251 0.68419045 -515.71159 0 183100 -515.71159 -515.71159 -0.029313657 -0.023460439 -0.060484384 -0.0039961494 -515.71159 0 183102 -515.71159 -515.71159 -0.0051500746 -0.0072356413 -0.005833757 -0.0023808256 -515.71159 0 Loop time of 0.506188 on 1 procs for 447 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 = -515.710092289 -515.711588111 -515.711588111 Force two-norm initial, final = 0.551736 1.2071e-05 Force max component initial, final = 0.494738 5.72268e-06 Final line search alpha, max atom move = 1 5.72268e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42712 | 0.42712 | 0.42712 | 0.0 | 84.38 Neigh | 0.025214 | 0.025214 | 0.025214 | 0.0 | 4.98 Comm | 0.013628 | 0.013628 | 0.013628 | 0.0 | 2.69 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.09 Other | | 0.03964 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 183102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183102 -515.76493 -515.76493 -307.58228 98.167234 -245.73738 -775.17669 -515.76493 0 183200 -515.76714 -515.76714 -1.8254582 -0.42511855 0.53260591 -5.5838619 -515.76714 0 183300 -515.76717 -515.76717 -0.34215607 -0.28103766 2.2400766 -2.9855072 -515.76717 0 183400 -515.76717 -515.76717 0.20603201 -0.063858061 0.52640108 0.15555302 -515.76717 0 183500 -515.76717 -515.76717 -0.14007949 -0.15436578 -0.15568935 -0.11018333 -515.76717 0 183600 -515.76717 -515.76717 -0.048803564 -0.014024799 -0.066641622 -0.065744271 -515.76717 0 183620 -515.76717 -515.76717 -0.14182832 -0.21644448 -0.15345789 -0.055582574 -515.76717 0 Loop time of 0.543967 on 1 procs for 518 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764926785 -515.767170295 -515.767170295 Force two-norm initial, final = 0.683798 0.000231094 Force max component initial, final = 0.613116 0.000171144 Final line search alpha, max atom move = 1 0.000171144 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45061 | 0.45061 | 0.45061 | 0.0 | 82.84 Neigh | 0.033128 | 0.033128 | 0.033128 | 0.0 | 6.09 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 2.91 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.09 Other | | 0.04386 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 183620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183620 -515.827 -515.827 -285.04845 218.0501 -278.91514 -794.28033 -515.827 0 183700 -515.82941 -515.82941 -15.562673 -43.021601 -2.0281746 -1.6382445 -515.82941 0 183800 -515.82945 -515.82945 0.10101176 -0.5119084 0.71364624 0.10129745 -515.82945 0 183900 -515.82945 -515.82945 -0.13398927 -0.1069964 0.12097135 -0.41594276 -515.82945 0 184000 -515.82945 -515.82945 0.012882982 0.0028481901 0.031905943 0.0038948125 -515.82945 0 184100 -515.82945 -515.82945 0.0020504729 0.0013128143 0.0030079214 0.0018306831 -515.82945 0 184200 -515.82945 -515.82945 -3.3429237e-05 0.00012589967 0.00025345643 -0.00047964381 -515.82945 0 184300 -515.82945 -515.82945 -1.0287662e-06 -7.8081667e-07 -1.4560196e-06 -8.4946224e-07 -515.82945 0 184375 -515.82945 -515.82945 1.5307853e-09 5.3272787e-08 -1.2357632e-07 7.4895884e-08 -515.82945 0 Loop time of 0.855536 on 1 procs for 755 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 = -515.826996252 -515.829454135 -515.829454135 Force two-norm initial, final = 0.725158 1.92585e-10 Force max component initial, final = 0.628084 9.77053e-11 Final line search alpha, max atom move = 1 9.77053e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72924 | 0.72924 | 0.72924 | 0.0 | 85.24 Neigh | 0.032217 | 0.032217 | 0.032217 | 0.0 | 3.77 Comm | 0.022529 | 0.022529 | 0.022529 | 0.0 | 2.63 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.09 Other | | 0.07066 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184375 -515.88866 -515.88866 -237.578 314.87989 -303.62961 -723.98427 -515.88866 0 184400 -515.89062 -515.89062 -10.607571 -160.55958 52.108547 76.628323 -515.89062 0 184500 -515.89083 -515.89083 -3.6507226 -7.9324019 -3.9200673 0.90030142 -515.89083 0 184600 -515.89084 -515.89084 -1.9137211 -0.2446221 -3.2221573 -2.274384 -515.89084 0 184700 -515.89084 -515.89084 0.008317386 0.0084841808 0.0046319042 0.011836073 -515.89084 0 184800 -515.89084 -515.89084 0.0032183337 0.0022700844 0.0025732516 0.004811665 -515.89084 0 184900 -515.89084 -515.89084 -3.8769806e-06 -2.6364415e-06 -5.4403294e-06 -3.5541709e-06 -515.89084 0 184956 -515.89084 -515.89084 2.3186709e-07 2.9297576e-07 3.4024413e-07 6.2381387e-08 -515.89084 0 Loop time of 0.731259 on 1 procs for 581 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 = -515.888656467 -515.890836501 -515.890836501 Force two-norm initial, final = 0.703502 6.05357e-10 Force max component initial, final = 0.572376 2.68975e-10 Final line search alpha, max atom move = 1 2.68975e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61308 | 0.61308 | 0.61308 | 0.0 | 83.84 Neigh | 0.042803 | 0.042803 | 0.042803 | 0.0 | 5.85 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 2.56 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.08 Other | | 0.05594 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 184956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184956 -515.94061 -515.94061 -201.54812 356.47603 -319.24974 -641.87066 -515.94061 0 185000 -515.94218 -515.94218 82.747349 190.98053 100.16587 -42.904354 -515.94218 0 185100 -515.94227 -515.94227 3.0577323 8.7170118 -3.0025814 3.4587665 -515.94227 0 185200 -515.94227 -515.94227 2.6401812 0.20443936 4.9673862 2.7487181 -515.94227 0 185300 -515.94227 -515.94227 0.58372291 0.17640429 1.1025878 0.47217663 -515.94227 0 185400 -515.94227 -515.94227 -0.033469739 0.090588651 -0.075298156 -0.11569971 -515.94227 0 185459 -515.94227 -515.94227 -0.00087163124 -0.0014701593 0.011905479 -0.013050213 -515.94227 0 Loop time of 0.579904 on 1 procs for 503 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.940610979 -515.942273348 -515.942273348 Force two-norm initial, final = 0.658645 1.42028e-05 Force max component initial, final = 0.507367 1.03164e-05 Final line search alpha, max atom move = 1 1.03164e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47788 | 0.47788 | 0.47788 | 0.0 | 82.41 Neigh | 0.034338 | 0.034338 | 0.034338 | 0.0 | 5.92 Comm | 0.017031 | 0.017031 | 0.017031 | 0.0 | 2.94 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.05008 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 76 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185459 -515.97411 -515.97411 -107.97134 386.11667 -314.27926 -395.75144 -515.97411 0 185500 -515.97472 -515.97472 14.184427 6.1729621 23.229445 13.150874 -515.97472 0 185600 -515.97474 -515.97474 -0.82531924 -0.62356122 -1.3222397 -0.53015685 -515.97474 0 185700 -515.97475 -515.97475 0.0025275397 0.01879456 0.017144738 -0.028356679 -515.97475 0 185756 -515.97475 -515.97475 -0.0055390897 -0.0053616271 -0.0059612715 -0.0052943704 -515.97475 0 Loop time of 0.344607 on 1 procs for 297 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.974110005 -515.974745083 -515.974745083 Force two-norm initial, final = 0.514332 9.25465e-06 Force max component initial, final = 0.312771 4.71162e-06 Final line search alpha, max atom move = 1 4.71162e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28509 | 0.28509 | 0.28509 | 0.0 | 82.73 Neigh | 0.019724 | 0.019724 | 0.019724 | 0.0 | 5.72 Comm | 0.010129 | 0.010129 | 0.010129 | 0.0 | 2.94 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.10 Other | | 0.02927 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 185756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185756 -515.97788 -515.97788 6.1686825 363.47978 -285.49362 -59.480109 -515.97788 0 185800 -515.97792 -515.97792 2.9321314 5.8944514 -1.4264154 4.3283582 -515.97792 0 185900 -515.97792 -515.97792 -0.079203202 0.65899262 -1.0446888 0.14808654 -515.97792 0 186000 -515.97792 -515.97792 0.016024702 -0.025389842 0.031159447 0.042304501 -515.97792 0 186100 -515.97792 -515.97792 0.018790509 0.039590387 -0.033908983 0.050690123 -515.97792 0 186200 -515.97792 -515.97792 -0.0007607452 0.00031456754 -0.00026488163 -0.0023319215 -515.97792 0 186300 -515.97792 -515.97792 -2.2870242e-08 1.7368254e-07 1.5740027e-07 -3.9969354e-07 -515.97792 0 186381 -515.97792 -515.97792 -2.9425726e-08 -4.1211589e-09 -3.135445e-08 -5.2801568e-08 -515.97792 0 Loop time of 0.655266 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.977876786 -515.977924012 -515.977924012 Force two-norm initial, final = 0.368299 4.97119e-11 Force max component initial, final = 0.287241 4.17278e-11 Final line search alpha, max atom move = 1 4.17278e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57869 | 0.57869 | 0.57869 | 0.0 | 88.31 Neigh | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.12 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 2.65 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.10 Other | | 0.05762 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 186381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186381 -515.94391 -515.94391 164.23717 309.61539 -227.95761 411.05374 -515.94391 0 186400 -515.94456 -515.94456 -23.422315 -74.598413 18.893618 -14.56215 -515.94456 0 186500 -515.94464 -515.94464 -0.64505024 -2.1168744 -3.6968786 3.8786022 -515.94464 0 186600 -515.94464 -515.94464 0.35142851 0.48126301 -0.050058927 0.62308144 -515.94464 0 186700 -515.94464 -515.94464 0.012341721 0.014327318 -0.0031519471 0.025849791 -515.94464 0 186800 -515.94464 -515.94464 -6.5742997e-05 0.00055161583 0.00049940897 -0.0012482538 -515.94464 0 186900 -515.94464 -515.94464 -8.0889884e-08 -3.2984639e-07 2.2844591e-07 -1.4126917e-07 -515.94464 0 186959 -515.94464 -515.94464 8.4690924e-09 -2.084675e-09 3.1871004e-09 2.4304852e-08 -515.94464 0 Loop time of 0.651186 on 1 procs for 578 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.943909784 -515.944636535 -515.944636535 Force two-norm initial, final = 0.464228 2.21799e-11 Force max component initial, final = 0.324837 1.92066e-11 Final line search alpha, max atom move = 1 1.92066e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56079 | 0.56079 | 0.56079 | 0.0 | 86.12 Neigh | 0.013927 | 0.013927 | 0.013927 | 0.0 | 2.14 Comm | 0.01815 | 0.01815 | 0.01815 | 0.0 | 2.79 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.10 Other | | 0.05755 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 186959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186959 -515.87281 -515.87281 311.84603 229.12863 -159.9246 866.33407 -515.87281 0 187000 -515.87569 -515.87569 -0.13953343 2.0159993 3.0538245 -5.4884242 -515.87569 0 187100 -515.87582 -515.87582 -2.6404893 0.55390271 -2.7452419 -5.7301286 -515.87582 0 187200 -515.87582 -515.87582 2.2122719 3.8294352 0.2467239 2.5606564 -515.87582 0 187300 -515.87582 -515.87582 0.17937451 -0.35500991 0.99199513 -0.098861697 -515.87582 0 187400 -515.87582 -515.87582 -0.0026007314 -0.023224628 0.0023283393 0.013094094 -515.87582 0 187500 -515.87582 -515.87582 -0.001549637 -0.0011388476 -0.0023398525 -0.0011702109 -515.87582 0 187579 -515.87582 -515.87582 4.8885572e-06 -8.0254954e-08 1.0903809e-06 1.3655546e-05 -515.87582 0 Loop time of 0.678179 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.872810072 -515.875817988 -515.875817988 Force two-norm initial, final = 0.768521 3.75617e-08 Force max component initial, final = 0.684697 1.07917e-08 Final line search alpha, max atom move = 1 1.07917e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56728 | 0.56728 | 0.56728 | 0.0 | 83.65 Neigh | 0.031266 | 0.031266 | 0.031266 | 0.0 | 4.61 Comm | 0.019358 | 0.019358 | 0.019358 | 0.0 | 2.85 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.05953 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187579 -515.77342 -515.77342 444.82232 130.79952 -91.398367 1295.0658 -515.77342 0 187600 -515.77882 -515.77882 -50.995745 -40.340443 -42.31605 -70.330744 -515.77882 0 187700 -515.77958 -515.77958 -9.3212212 -10.886375 -7.8184572 -9.2588317 -515.77958 0 187800 -515.77958 -515.77958 1.4484345 -0.0017336512 4.7240324 -0.37699511 -515.77958 0 187900 -515.77958 -515.77958 0.56656859 0.33804507 0.68204396 0.67961673 -515.77958 0 188000 -515.77958 -515.77958 -0.0019248423 -0.0061623841 0.0049025968 -0.0045147396 -515.77958 0 188003 -515.77958 -515.77958 0.015631408 0.015566529 0.017446906 0.013880788 -515.77958 0 Loop time of 0.48154 on 1 procs for 424 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.773417125 -515.77958294 -515.77958294 Force two-norm initial, final = 1.10203 2.52787e-05 Force max component initial, final = 1.02377 1.37969e-05 Final line search alpha, max atom move = 1 1.37969e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39062 | 0.39062 | 0.39062 | 0.0 | 81.12 Neigh | 0.03713 | 0.03713 | 0.03713 | 0.0 | 7.71 Comm | 0.014479 | 0.014479 | 0.014479 | 0.0 | 3.01 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.09 Other | | 0.0388 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 83 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 : 188003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188003 -515.65673 -515.65673 522.85894 -5.2793398 -56.993839 1630.85 -515.65673 0 188100 -515.66564 -515.66564 19.217844 33.203065 40.480719 -16.030253 -515.66564 0 188200 -515.66575 -515.66575 5.3104687 -2.3961479 5.0903286 13.237225 -515.66575 0 188300 -515.66576 -515.66576 1.9178849 -5.5331985 6.2131306 5.0737225 -515.66576 0 188400 -515.66576 -515.66576 0.029173937 -0.14102248 -0.039318168 0.26786246 -515.66576 0 188500 -515.66576 -515.66576 -0.00023480377 0.00032428302 -0.00044209795 -0.00058659638 -515.66576 0 188511 -515.66576 -515.66576 0.00019335309 0.005146527 -0.00018141846 -0.0043850492 -515.66576 0 Loop time of 0.658685 on 1 procs for 508 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.656728234 -515.665756971 -515.665756971 Force two-norm initial, final = 1.37181 5.44566e-06 Force max component initial, final = 1.28963 4.07197e-06 Final line search alpha, max atom move = 1 4.07197e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49946 | 0.49946 | 0.49946 | 0.0 | 75.83 Neigh | 0.085299 | 0.085299 | 0.085299 | 0.0 | 12.95 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 3.26 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.08 Other | | 0.0518 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 174 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 : 188511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188511 -515.53493 -515.53493 599.79035 -51.289163 15.318024 1835.3422 -515.53493 0 188600 -515.54576 -515.54576 -12.361408 30.534683 -28.048244 -39.570663 -515.54576 0 188700 -515.54582 -515.54582 -0.2266869 0.81057948 -1.2823117 -0.2083285 -515.54582 0 188800 -515.54582 -515.54582 -0.18553432 -0.68104387 -0.11783252 0.24227343 -515.54582 0 188900 -515.54582 -515.54582 0.03512931 0.091430503 -0.11360018 0.12755761 -515.54582 0 189000 -515.54582 -515.54582 0.0029203873 0.010657541 0.0058475902 -0.0077439698 -515.54582 0 189100 -515.54582 -515.54582 0.00042790308 0.00058480249 0.00026364221 0.00043526453 -515.54582 0 189200 -515.54582 -515.54582 4.4047179e-05 5.4827841e-05 3.1120707e-05 4.619299e-05 -515.54582 0 189300 -515.54582 -515.54582 1.9771036e-09 -1.2589361e-07 8.5523593e-08 4.6301331e-08 -515.54582 0 189331 -515.54582 -515.54582 7.3793535e-08 5.9598504e-08 1.3771908e-07 2.4063017e-08 -515.54582 0 Loop time of 1.05581 on 1 procs for 820 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.534925134 -515.545818585 -515.545818585 Force two-norm initial, final = 1.53835 1.21826e-10 Force max component initial, final = 1.45191 1.08993e-10 Final line search alpha, max atom move = 1 1.08993e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90001 | 0.90001 | 0.90001 | 0.0 | 85.24 Neigh | 0.045439 | 0.045439 | 0.045439 | 0.0 | 4.30 Comm | 0.032761 | 0.032761 | 0.032761 | 0.0 | 3.10 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.09 Other | | 0.07646 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 189331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189331 -515.41834 -515.41834 595.78467 -67.017573 31.203321 1823.1682 -515.41834 0 189400 -515.4285 -515.4285 -24.044188 -13.44072 -35.559455 -23.132389 -515.4285 0 189500 -515.42865 -515.42865 -3.8998551 -1.989777 -2.582665 -7.1271233 -515.42865 0 189600 -515.42865 -515.42865 0.82646797 1.942046 1.4123975 -0.8750396 -515.42865 0 189700 -515.42865 -515.42865 0.26956076 -0.30590151 0.67065503 0.44392875 -515.42865 0 189760 -515.42865 -515.42865 -0.043298385 -0.021129126 -0.049158579 -0.059607449 -515.42865 0 Loop time of 0.524028 on 1 procs for 429 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.418335075 -515.428654594 -515.428654594 Force two-norm initial, final = 1.52915 6.5507e-05 Force max component initial, final = 1.44295 4.71717e-05 Final line search alpha, max atom move = 1 4.71717e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40971 | 0.40971 | 0.40971 | 0.0 | 78.18 Neigh | 0.056511 | 0.056511 | 0.056511 | 0.0 | 10.78 Comm | 0.016376 | 0.016376 | 0.016376 | 0.0 | 3.13 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.04084 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 189760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189760 -515.31078 -515.31078 574.97286 -63.281302 31.479534 1756.7203 -515.31078 0 189800 -515.31969 -515.31969 -87.025018 -202.31258 39.717285 -98.479759 -515.31969 0 189900 -515.32013 -515.32013 -41.626604 -93.073829 -33.567071 1.7610878 -515.32013 0 190000 -515.32013 -515.32013 5.1529045 6.0696118 10.618283 -1.2291808 -515.32013 0 190100 -515.32013 -515.32013 0.19181124 0.56373954 0.073714882 -0.062020705 -515.32013 0 190200 -515.32013 -515.32013 -0.043443659 -0.039002893 -0.084062527 -0.0072655566 -515.32013 0 190294 -515.32013 -515.32013 -0.005408537 -0.014584753 -0.0065083625 0.0048675048 -515.32013 0 Loop time of 0.796991 on 1 procs for 534 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 = -515.310779789 -515.32013249 -515.32013249 Force two-norm initial, final = 1.47125 1.33956e-05 Force max component initial, final = 1.39097 1.15543e-05 Final line search alpha, max atom move = 1 1.15543e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66918 | 0.66918 | 0.66918 | 0.0 | 83.96 Neigh | 0.042442 | 0.042442 | 0.042442 | 0.0 | 5.33 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 2.26 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.07 Other | | 0.06668 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 190294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190294 -515.21491 -515.21491 475.19854 -161.35498 10.04264 1576.908 -515.21491 0 190300 -515.22012 -515.22012 0.95687913 47.012823 15.097662 -59.239847 -515.22012 0 190400 -515.22238 -515.22238 -1.7375467 -60.544103 28.575832 26.75563 -515.22238 0 190500 -515.2224 -515.2224 -0.35983438 -0.65618631 0.026166768 -0.44948361 -515.2224 0 190600 -515.2224 -515.2224 0.50773173 0.23123582 0.75029003 0.54166933 -515.2224 0 190700 -515.2224 -515.2224 0.0030687992 -0.0090632545 -0.0037240774 0.021993729 -515.2224 0 190800 -515.2224 -515.2224 -0.0015584158 -0.0016329763 -0.001511409 -0.001530862 -515.2224 0 190900 -515.2224 -515.2224 -3.3199762e-06 4.7336906e-05 -4.589702e-05 -1.1399814e-05 -515.2224 0 190945 -515.2224 -515.2224 3.8679334e-07 -8.5242221e-07 1.9912879e-06 2.1514368e-08 -515.2224 0 Loop time of 0.745746 on 1 procs for 651 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.214911858 -515.222395473 -515.222395473 Force two-norm initial, final = 1.32474 5.72428e-09 Force max component initial, final = 1.24912 1.57791e-09 Final line search alpha, max atom move = 1 1.57791e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61706 | 0.61706 | 0.61706 | 0.0 | 82.74 Neigh | 0.042378 | 0.042378 | 0.042378 | 0.0 | 5.68 Comm | 0.022169 | 0.022169 | 0.022169 | 0.0 | 2.97 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.09 Other | | 0.06329 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 190945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190945 -515.13108 -515.13108 427.9253 -133.71249 21.907583 1395.5808 -515.13108 0 191000 -515.1368 -515.1368 -77.593686 -174.84407 -40.943624 -16.993364 -515.1368 0 191100 -515.13692 -515.13692 -4.4289211 -2.2122791 -5.0010001 -6.073484 -515.13692 0 191200 -515.13692 -515.13692 -0.0055445309 0.50435044 0.32202247 -0.8430065 -515.13692 0 191300 -515.13692 -515.13692 0.074930351 0.066841891 0.060941147 0.097008013 -515.13692 0 191400 -515.13692 -515.13692 -1.5817122e-06 -0.00039776746 0.00032554243 6.7479898e-05 -515.13692 0 191461 -515.13692 -515.13692 -1.3245535e-05 -2.0601023e-05 -1.4614595e-05 -4.5209868e-06 -515.13692 0 Loop time of 0.785844 on 1 procs for 516 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 = -515.131081056 -515.136919653 -515.136919653 Force two-norm initial, final = 1.17094 2.03982e-08 Force max component initial, final = 1.1059 1.63317e-08 Final line search alpha, max atom move = 1 1.63317e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6531 | 0.6531 | 0.6531 | 0.0 | 83.11 Neigh | 0.037709 | 0.037709 | 0.037709 | 0.0 | 4.80 Comm | 0.02952 | 0.02952 | 0.02952 | 0.0 | 3.76 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.07 Other | | 0.06485 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 191461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191461 -515.06083 -515.06083 375.18437 -90.655574 29.370053 1186.8386 -515.06083 0 191500 -515.06489 -515.06489 -65.893736 -34.112458 -173.11113 9.5423829 -515.06489 0 191600 -515.06507 -515.06507 1.6035201 1.622583 3.7654697 -0.57749247 -515.06507 0 191700 -515.06507 -515.06507 -0.61560828 -2.5832565 1.7612623 -1.0248307 -515.06507 0 191800 -515.06507 -515.06507 -0.17169153 0.50010104 -0.088178874 -0.92699676 -515.06507 0 191900 -515.06507 -515.06507 -0.23844367 -0.48435135 -0.099779156 -0.1312005 -515.06507 0 192000 -515.06507 -515.06507 -0.065668372 -0.10237103 -0.0077493551 -0.08688473 -515.06507 0 192100 -515.06507 -515.06507 -0.005393167 -0.0064739387 -0.00014193804 -0.0095636243 -515.06507 0 192186 -515.06507 -515.06507 -0.00074560796 -0.00068110332 -0.00065073827 -0.00090498229 -515.06507 0 Loop time of 0.812054 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.060832762 -515.06506711 -515.06506711 Force two-norm initial, final = 0.993918 1.09286e-06 Force max component initial, final = 0.940803 7.17347e-07 Final line search alpha, max atom move = 1 7.17347e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67669 | 0.67669 | 0.67669 | 0.0 | 83.33 Neigh | 0.039188 | 0.039188 | 0.039188 | 0.0 | 4.83 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 2.96 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.09 Other | | 0.07124 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 192186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192186 -515.00474 -515.00474 321.88535 -34.21629 34.123801 965.74854 -515.00474 0 192200 -515.00712 -515.00712 -73.883377 29.78258 -47.187872 -204.24484 -515.00712 0 192300 -515.00757 -515.00757 -0.13033375 -0.16685223 -0.41916509 0.19501607 -515.00757 0 192400 -515.00757 -515.00757 0.31287498 0.46772493 0.28146906 0.18943095 -515.00757 0 192500 -515.00757 -515.00757 0.045059114 0.066260672 -0.041866039 0.11078271 -515.00757 0 192600 -515.00757 -515.00757 5.7990177e-05 2.8230777e-05 7.6960103e-05 6.8779651e-05 -515.00757 0 192700 -515.00757 -515.00757 1.6074901e-07 2.4270379e-07 1.003859e-07 1.3915734e-07 -515.00757 0 192747 -515.00757 -515.00757 -1.227724e-07 -1.5603231e-07 -1.1257081e-07 -9.9714084e-08 -515.00757 0 Loop time of 0.614863 on 1 procs for 561 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.004740513 -515.007569548 -515.007569548 Force two-norm initial, final = 0.807014 1.72928e-10 Force max component initial, final = 0.765778 1.2376e-10 Final line search alpha, max atom move = 1 1.2376e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51101 | 0.51101 | 0.51101 | 0.0 | 83.11 Neigh | 0.032754 | 0.032754 | 0.032754 | 0.0 | 5.33 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 2.93 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.09 Other | | 0.05241 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 192747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192747 -514.9632 -514.9632 260.97902 27.30487 20.53588 735.0963 -514.9632 0 192800 -514.96484 -514.96484 -3.4788708 -3.981587 -7.2456498 0.79062448 -514.96484 0 192900 -514.96488 -514.96488 0.21572099 0.29514645 0.17753302 0.1744835 -514.96488 0 193000 -514.96488 -514.96488 -0.079698878 -0.015546186 -0.090068551 -0.1334819 -514.96488 0 193077 -514.96488 -514.96488 0.0013134631 -0.0012519937 -0.0013408006 0.0065331837 -514.96488 0 Loop time of 0.394701 on 1 procs for 330 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.963203322 -514.964876444 -514.964876444 Force two-norm initial, final = 0.614009 5.4369e-06 Force max component initial, final = 0.583039 5.1818e-06 Final line search alpha, max atom move = 1 5.1818e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32157 | 0.32157 | 0.32157 | 0.0 | 81.47 Neigh | 0.02662 | 0.02662 | 0.02662 | 0.0 | 6.74 Comm | 0.012017 | 0.012017 | 0.012017 | 0.0 | 3.04 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.09 Other | | 0.03406 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 193077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193077 -514.93707 -514.93707 173.00855 64.535345 -30.257416 484.74773 -514.93707 0 193100 -514.93772 -514.93772 -14.670102 115.29239 -120.17099 -39.131704 -514.93772 0 193200 -514.93781 -514.93781 -1.0642229 -6.5411429 -3.5072471 6.8557211 -514.93781 0 193300 -514.93781 -514.93781 -0.89890053 -0.83037701 0.40053561 -2.2668602 -514.93781 0 193400 -514.93781 -514.93781 -0.23084877 -0.13037944 -0.30460833 -0.25755855 -514.93781 0 193500 -514.93781 -514.93781 0.126794 0.15106007 0.08850674 0.14081518 -514.93781 0 193600 -514.93781 -514.93781 -0.00064506443 -0.0025328837 -0.0060900958 0.0066877863 -514.93781 0 193700 -514.93781 -514.93781 -0.00014761755 -0.0009117473 0.0017242353 -0.0012553406 -514.93781 0 193782 -514.93781 -514.93781 -1.8833086e-08 9.7704869e-08 -4.81708e-07 3.2750388e-07 -514.93781 0 Loop time of 0.767675 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 = -514.937072508 -514.937809552 -514.937809552 Force two-norm initial, final = 0.408438 5.10925e-08 Force max component initial, final = 0.38456 1.09716e-08 Final line search alpha, max atom move = 1 1.09716e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64788 | 0.64788 | 0.64788 | 0.0 | 84.39 Neigh | 0.029598 | 0.029598 | 0.029598 | 0.0 | 3.86 Comm | 0.022243 | 0.022243 | 0.022243 | 0.0 | 2.90 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Other | | 0.06711 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193782 -514.92451 -514.92451 51.000503 -42.085356 -20.320107 215.40697 -514.92451 0 193800 -514.92464 -514.92464 44.873051 1.886539 52.508196 80.224417 -514.92464 0 193900 -514.92466 -514.92466 -0.77223498 1.0400592 -1.5951071 -1.761657 -514.92466 0 194000 -514.92467 -514.92467 0.25112607 -0.052033068 0.27367297 0.53173832 -514.92467 0 194100 -514.92467 -514.92467 -0.05148759 -0.054349437 -0.065284552 -0.03482878 -514.92467 0 194110 -514.92467 -514.92467 -0.0032874502 -0.0039078191 -0.0029023279 -0.0030522037 -514.92467 0 Loop time of 0.3753 on 1 procs for 328 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.924514612 -514.924665077 -514.924665077 Force two-norm initial, final = 0.183764 1.04559e-05 Force max component initial, final = 0.170912 3.10081e-06 Final line search alpha, max atom move = 1 3.10081e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31748 | 0.31748 | 0.31748 | 0.0 | 84.59 Neigh | 0.013175 | 0.013175 | 0.013175 | 0.0 | 3.51 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 2.87 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.10 Other | | 0.0334 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 194110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194110 -514.92418 -514.92418 0.2943539 7.6084471 -10.440465 3.7150794 -514.92418 0 194200 -514.92418 -514.92418 -0.001657789 0.0047565622 -0.012504946 0.0027750171 -514.92418 0 194300 -514.92418 -514.92418 -1.9160257e-05 2.3249296e-05 -7.7012066e-05 -3.7180017e-06 -514.92418 0 194332 -514.92418 -514.92418 -1.9153479e-05 -2.3489968e-05 2.6768415e-06 -3.6647309e-05 -514.92418 0 Loop time of 0.210783 on 1 procs for 222 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.924181757 -514.924181876 -514.924181876 Force two-norm initial, final = 0.0107713 4.22252e-08 Force max component initial, final = 0.00828427 2.90788e-08 Final line search alpha, max atom move = 1 2.90788e-08 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18642 | 0.18642 | 0.18642 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056603 | 0.0056603 | 0.0056603 | 0.0 | 2.69 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.11 Other | | 0.01843 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 194332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194332 -514.93624 -514.93624 -48.736817 56.818264 -0.39639499 -202.63232 -514.93624 0 194400 -514.93638 -514.93638 -0.0072596435 6.6148195 -8.3610656 1.7244671 -514.93638 0 194500 -514.93638 -514.93638 -0.56638786 1.5230504 -1.2841743 -1.9380397 -514.93638 0 194600 -514.93638 -514.93638 -0.2499319 0.030942959 -0.72727796 -0.053460688 -514.93638 0 194700 -514.93638 -514.93638 -0.0010945469 0.025876475 0.019559142 -0.048719258 -514.93638 0 194800 -514.93638 -514.93638 0.00013400039 0.0001366773 0.00022448688 4.0836997e-05 -514.93638 0 194900 -514.93638 -514.93638 3.4367693e-05 -0.00012095329 -9.0974339e-05 0.00031503071 -514.93638 0 195000 -514.93638 -514.93638 6.772745e-08 -9.2204674e-08 4.2063577e-08 2.5332345e-07 -514.93638 0 195100 -514.93638 -514.93638 2.8654417e-07 -1.9164992e-07 -6.6223491e-09 1.0579048e-06 -514.93638 0 195170 -514.93638 -514.93638 -3.7241765e-08 -1.0549638e-07 4.7396634e-08 -5.3625543e-08 -514.93638 0 Loop time of 0.934357 on 1 procs for 838 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 = -514.936242593 -514.936377185 -514.936377185 Force two-norm initial, final = 0.174957 1.01776e-10 Force max component initial, final = 0.160784 8.37029e-11 Final line search alpha, max atom move = 1 8.37029e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81967 | 0.81967 | 0.81967 | 0.0 | 87.73 Neigh | 0.0065982 | 0.0065982 | 0.0065982 | 0.0 | 0.71 Comm | 0.025929 | 0.025929 | 0.025929 | 0.0 | 2.78 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.10 Other | | 0.08106 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 195170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195170 -514.96171 -514.96171 -156.49524 -31.988231 9.9611667 -447.45866 -514.96171 0 195200 -514.96233 -514.96233 55.145579 77.887936 83.557713 3.9910883 -514.96233 0 195300 -514.96237 -514.96237 2.5258534 4.7197881 -1.9915968 4.849369 -514.96237 0 195400 -514.96237 -514.96237 2.114293 -0.65446792 6.4727809 0.52456611 -514.96237 0 195500 -514.96237 -514.96237 1.4634931 1.1264374 3.2423758 0.021666113 -514.96237 0 195600 -514.96237 -514.96237 -0.35844068 -0.11227177 -1.1719284 0.20887816 -514.96237 0 195700 -514.96237 -514.96237 -0.0033346712 -0.013576951 0.066796593 -0.063223655 -514.96237 0 195788 -514.96237 -514.96237 -0.01913895 -0.034399488 0.042550612 -0.065567973 -514.96237 0 Loop time of 0.665047 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 = -514.96170618 -514.962374669 -514.962374669 Force two-norm initial, final = 0.374261 7.09059e-05 Force max component initial, final = 0.355031 5.2024e-05 Final line search alpha, max atom move = 1 5.2024e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56123 | 0.56123 | 0.56123 | 0.0 | 84.39 Neigh | 0.023389 | 0.023389 | 0.023389 | 0.0 | 3.52 Comm | 0.018999 | 0.018999 | 0.018999 | 0.0 | 2.86 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.06069 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 195788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195788 -515.00255 -515.00255 -250.85939 -25.316711 -47.333185 -679.92828 -515.00255 0 195800 -515.00381 -515.00381 -72.783827 -200.66734 -69.142822 51.458677 -515.00381 0 195900 -515.0041 -515.0041 0.81531899 2.0368089 13.203369 -12.794221 -515.0041 0 196000 -515.00411 -515.00411 0.71669605 1.25713 1.2236084 -0.33065025 -515.00411 0 196100 -515.00411 -515.00411 0.35780026 0.28305461 0.75819939 0.032146776 -515.00411 0 196200 -515.00411 -515.00411 0.80889598 0.82022054 0.27271199 1.3337554 -515.00411 0 196300 -515.00411 -515.00411 0.010564234 0.018522793 0.001054613 0.012115296 -515.00411 0 196400 -515.00411 -515.00411 4.9937816e-05 6.6374367e-05 3.8937954e-05 4.4501129e-05 -515.00411 0 196500 -515.00411 -515.00411 5.236639e-08 4.6042088e-08 2.7612402e-08 8.3444679e-08 -515.00411 0 196545 -515.00411 -515.00411 -3.2641306e-08 2.8044275e-08 -3.8458945e-08 -8.7509248e-08 -515.00411 0 Loop time of 0.829331 on 1 procs for 757 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 = -515.00255298 -515.004108831 -515.004108831 Force two-norm initial, final = 0.569095 7.95488e-11 Force max component initial, final = 0.539405 6.9423e-11 Final line search alpha, max atom move = 1 6.9423e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68779 | 0.68779 | 0.68779 | 0.0 | 82.93 Neigh | 0.036851 | 0.036851 | 0.036851 | 0.0 | 4.44 Comm | 0.033449 | 0.033449 | 0.033449 | 0.0 | 4.03 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.09 Other | | 0.07029 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 196545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196545 -515.05819 -515.05819 -295.81929 36.997443 -53.909548 -870.54576 -515.05819 0 196600 -515.06069 -515.06069 -7.6554621 -16.915254 21.22492 -27.276052 -515.06069 0 196700 -515.06079 -515.06079 0.22719086 1.6241183 1.7724032 -2.7149489 -515.06079 0 196800 -515.06079 -515.06079 2.8014533 1.9561077 1.4175063 5.0307458 -515.06079 0 196900 -515.06079 -515.06079 -0.58253867 -0.55081181 -0.42585871 -0.77094549 -515.06079 0 197000 -515.06079 -515.06079 0.065040059 0.043972001 0.096677616 0.054470559 -515.06079 0 197100 -515.06079 -515.06079 0.0025418267 0.0031641269 0.0021595068 0.0023018463 -515.06079 0 197200 -515.06079 -515.06079 4.7719135e-05 -1.7510144e-06 1.5721946e-05 0.00012918647 -515.06079 0 197300 -515.06079 -515.06079 -2.9256837e-06 -4.2648631e-06 -2.1412133e-06 -2.3709746e-06 -515.06079 0 197368 -515.06079 -515.06079 1.6915333e-08 1.2963319e-08 2.1240702e-08 1.6541976e-08 -515.06079 0 Loop time of 0.903072 on 1 procs for 823 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.058188167 -515.060788534 -515.060788534 Force two-norm initial, final = 0.728971 2.63619e-11 Force max component initial, final = 0.690478 1.68431e-11 Final line search alpha, max atom move = 1 1.68431e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7673 | 0.7673 | 0.7673 | 0.0 | 84.97 Neigh | 0.03047 | 0.03047 | 0.03047 | 0.0 | 3.37 Comm | 0.025575 | 0.025575 | 0.025575 | 0.0 | 2.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.09 Other | | 0.07872 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197368 -515.12813 -515.12813 -335.0121 91.325355 -48.77824 -1047.5834 -515.12813 0 197400 -515.13166 -515.13166 170.95694 119.86316 307.53957 85.468104 -515.13166 0 197500 -515.13198 -515.13198 5.2105393 9.8241746 7.2820195 -1.4745764 -515.13198 0 197600 -515.13198 -515.13198 1.5399629 0.23888777 3.5855758 0.795425 -515.13198 0 197700 -515.13198 -515.13198 -1.2663514 0.29947866 -0.25755075 -3.840982 -515.13198 0 197800 -515.13198 -515.13198 0.028358704 0.29784251 0.27869886 -0.49146526 -515.13198 0 197842 -515.13198 -515.13198 -0.00065299309 0.019403676 -0.0055033208 -0.015859334 -515.13198 0 Loop time of 0.535333 on 1 procs for 474 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 = -515.12813315 -515.131981336 -515.131981336 Force two-norm initial, final = 0.879513 2.44945e-05 Force max component initial, final = 0.83068 1.53805e-05 Final line search alpha, max atom move = 1 1.53805e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43108 | 0.43108 | 0.43108 | 0.0 | 80.53 Neigh | 0.047694 | 0.047694 | 0.047694 | 0.0 | 8.91 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 2.78 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.04114 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 197842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197842 -515.21174 -515.21174 -372.65092 132.84162 -41.762712 -1209.0317 -515.21174 0 197900 -515.21675 -515.21675 32.440334 30.46604 49.201969 17.652991 -515.21675 0 198000 -515.21698 -515.21698 -25.520442 -41.463289 -15.503467 -19.594571 -515.21698 0 198100 -515.21698 -515.21698 -0.97505914 -4.7916599 -0.12244945 1.9889319 -515.21698 0 198200 -515.21699 -515.21699 -1.2720382 -0.2410677 -5.0660048 1.4909578 -515.21699 0 198300 -515.21699 -515.21699 -0.43399695 -0.88987933 0.025875859 -0.43798739 -515.21699 0 198400 -515.21699 -515.21699 -0.035834345 -0.023928462 -0.058706462 -0.024868112 -515.21699 0 198500 -515.21699 -515.21699 -0.0011132708 -0.0015301434 -0.00068465296 -0.0011250159 -515.21699 0 198600 -515.21699 -515.21699 -4.0792466e-07 -3.4695232e-07 1.5678806e-06 -2.4447022e-06 -515.21699 0 198693 -515.21699 -515.21699 1.2497154e-08 1.8130477e-08 -1.9090858e-09 2.1270072e-08 -515.21699 0 Loop time of 0.860167 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.211739266 -515.216985873 -515.216985873 Force two-norm initial, final = 1.0175 3.13599e-11 Force max component initial, final = 0.958413 1.68621e-11 Final line search alpha, max atom move = 1 1.68621e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71248 | 0.71248 | 0.71248 | 0.0 | 82.83 Neigh | 0.051461 | 0.051461 | 0.051461 | 0.0 | 5.98 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 2.97 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.10 Other | | 0.06971 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 198693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198693 -515.30767 -515.30767 -442.34383 139.8191 -31.482795 -1435.3678 -515.30767 0 198700 -515.31239 -515.31239 125.2474 36.747582 -8.4779712 347.4726 -515.31239 0 198800 -515.3144 -515.3144 -39.654024 -12.42564 -46.008161 -60.528271 -515.3144 0 198900 -515.31448 -515.31448 1.407099 -0.35069754 3.3399202 1.2320744 -515.31448 0 199000 -515.31449 -515.31449 -1.0337967 -0.4674557 1.4279547 -4.0618892 -515.31449 0 199100 -515.31449 -515.31449 -0.47501497 -1.1661714 0.11971193 -0.37858547 -515.31449 0 199200 -515.31449 -515.31449 -0.011998842 -0.014578398 -0.0068444191 -0.01457371 -515.31449 0 199278 -515.31449 -515.31449 -0.0046608783 -0.0086660267 -0.0023874198 -0.0029291884 -515.31449 0 Loop time of 0.597899 on 1 procs for 585 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 = -515.307670316 -515.314485877 -515.314485877 Force two-norm initial, final = 1.20154 8.90676e-06 Force max component initial, final = 1.13745 6.86401e-06 Final line search alpha, max atom move = 1 6.86401e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49105 | 0.49105 | 0.49105 | 0.0 | 82.13 Neigh | 0.030359 | 0.030359 | 0.030359 | 0.0 | 5.08 Comm | 0.030057 | 0.030057 | 0.030057 | 0.0 | 5.03 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.09 Other | | 0.04578 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 199278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199278 -515.41409 -515.41409 -548.39958 50.716167 -44.470331 -1651.4446 -515.41409 0 199300 -515.42215 -515.42215 33.043844 70.075866 -75.823831 104.8795 -515.42215 0 199400 -515.42307 -515.42307 12.926796 10.586543 11.585902 16.607943 -515.42307 0 199500 -515.42308 -515.42308 -2.1977836 -1.1873844 -1.8131742 -3.5927923 -515.42308 0 199600 -515.42308 -515.42308 -1.4586026 -1.6379331 -0.34284306 -2.3950316 -515.42308 0 199700 -515.42308 -515.42308 -0.41611141 -0.29693894 -0.83774584 -0.11364947 -515.42308 0 199800 -515.42308 -515.42308 -0.28759403 0.13242642 -0.74774854 -0.24745997 -515.42308 0 199900 -515.42308 -515.42308 -0.095052707 0.047027529 -0.18377582 -0.14840983 -515.42308 0 199912 -515.42308 -515.42308 -0.0488816 -0.096434072 0.01745447 -0.067665198 -515.42308 0 Loop time of 0.664748 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.414094276 -515.423078654 -515.423078654 Force two-norm initial, final = 1.37372 0.000110488 Force max component initial, final = 1.3082 7.63476e-05 Final line search alpha, max atom move = 1 7.63476e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55613 | 0.55613 | 0.55613 | 0.0 | 83.66 Neigh | 0.032073 | 0.032073 | 0.032073 | 0.0 | 4.82 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 2.90 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.09 Other | | 0.05653 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 199912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199912 -515.53248 -515.53248 -669.53351 -28.88218 -30.0805 -1949.6378 -515.53248 0 200000 -515.54391 -515.54391 -66.777498 -151.08112 -23.913256 -25.33812 -515.54391 0 200100 -515.54405 -515.54405 -4.1592464 0.72571233 -5.7504736 -7.4529779 -515.54405 0 200200 -515.54405 -515.54405 -1.3264796 -0.35553484 -0.42801541 -3.1958886 -515.54405 0 200300 -515.54405 -515.54405 1.6759502 3.0330889 3.8108695 -1.8161077 -515.54405 0 200400 -515.54405 -515.54405 0.14390318 0.017246065 0.081560416 0.33290307 -515.54405 0 200500 -515.54405 -515.54405 0.0019474357 -0.0052381531 -0.0011572902 0.01223775 -515.54405 0 200552 -515.54405 -515.54405 0.0088062286 0.013955592 0.030002922 -0.017539829 -515.54405 0 Loop time of 0.633957 on 1 procs for 640 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.532475446 -515.544053544 -515.544053544 Force two-norm initial, final = 1.61007 2.9887e-05 Force max component initial, final = 1.54372 2.37441e-05 Final line search alpha, max atom move = 1 2.37441e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51507 | 0.51507 | 0.51507 | 0.0 | 81.25 Neigh | 0.049385 | 0.049385 | 0.049385 | 0.0 | 7.79 Comm | 0.019274 | 0.019274 | 0.019274 | 0.0 | 3.04 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.08 Other | | 0.04958 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 200552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200552 -515.66011 -515.66011 -662.43976 -25.49893 -39.962799 -1921.8576 -515.66011 0 200600 -515.67097 -515.67097 47.038058 61.787403 339.11177 -259.785 -515.67097 0 200700 -515.67155 -515.67155 -3.1165592 -1.0384149 -14.666784 6.3555211 -515.67155 0 200800 -515.67156 -515.67156 -0.58345673 0.85077655 -1.5998132 -1.0013335 -515.67156 0 200900 -515.67156 -515.67156 0.064210919 0.25113285 -0.048407618 -0.010092474 -515.67156 0 201000 -515.67156 -515.67156 -0.097921233 -0.0061330085 -0.20597908 -0.081651609 -515.67156 0 201100 -515.67156 -515.67156 -0.049891462 -0.05581731 -0.043215655 -0.050641422 -515.67156 0 201200 -515.67156 -515.67156 -0.018765467 -0.043883976 0.058283087 -0.070695512 -515.67156 0 201229 -515.67156 -515.67156 0.077061572 0.098079464 0.073348316 0.059756937 -515.67156 0 Loop time of 0.686746 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.660110758 -515.67156106 -515.67156106 Force two-norm initial, final = 1.59062 0.000117986 Force max component initial, final = 1.52092 7.75668e-05 Final line search alpha, max atom move = 1 7.75668e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57066 | 0.57066 | 0.57066 | 0.0 | 83.10 Neigh | 0.038467 | 0.038467 | 0.038467 | 0.0 | 5.60 Comm | 0.020195 | 0.020195 | 0.020195 | 0.0 | 2.94 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.09 Other | | 0.05662 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 201229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201229 -515.78509 -515.78509 -599.3818 -53.005686 24.579606 -1769.7193 -515.78509 0 201300 -515.79464 -515.79464 14.095925 13.847802 48.438038 -19.998063 -515.79464 0 201400 -515.79489 -515.79489 -5.2596542 -3.5068515 -12.918877 0.64676587 -515.79489 0 201500 -515.7949 -515.7949 -1.1257631 -1.7905923 -0.019113196 -1.5675838 -515.7949 0 201600 -515.7949 -515.7949 1.050973 2.0278593 -3.9053719 5.0304317 -515.7949 0 201700 -515.7949 -515.7949 -0.058538738 -0.051321477 -0.0011532005 -0.12314154 -515.7949 0 201800 -515.7949 -515.7949 -0.0021787002 -0.0011357688 -0.0021556371 -0.0032446948 -515.7949 0 201900 -515.7949 -515.7949 -0.00096176827 -0.00023776044 -0.00086820976 -0.0017793346 -515.7949 0 202000 -515.7949 -515.7949 -2.2348976e-08 1.1305753e-06 -1.3421999e-06 1.4457767e-07 -515.7949 0 202094 -515.7949 -515.7949 -7.7769503e-09 -3.197494e-09 -7.0762941e-09 -1.3057063e-08 -515.7949 0 Loop time of 0.886609 on 1 procs for 865 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785089931 -515.794896783 -515.794896783 Force two-norm initial, final = 1.46755 2.21474e-11 Force max component initial, final = 1.39982 1.03296e-11 Final line search alpha, max atom move = 1 1.03296e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73313 | 0.73313 | 0.73313 | 0.0 | 82.69 Neigh | 0.052018 | 0.052018 | 0.052018 | 0.0 | 5.87 Comm | 0.026683 | 0.026683 | 0.026683 | 0.0 | 3.01 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.09 Other | | 0.07378 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202094 -515.89447 -515.89447 -534.20304 -162.0225 66.478654 -1507.0653 -515.89447 0 202100 -515.89927 -515.89927 80.024741 100.65334 46.117721 93.303161 -515.89927 0 202200 -515.90158 -515.90158 -62.129908 -2.2238677 -49.120144 -135.04571 -515.90158 0 202300 -515.90163 -515.90163 -0.069560702 2.6127733 -3.6969681 0.87551267 -515.90163 0 202400 -515.90163 -515.90163 -0.35031966 2.7306019 -3.8180581 0.036497193 -515.90163 0 202500 -515.90163 -515.90163 -1.477953 -2.0070806 -2.511499 0.084720433 -515.90163 0 202600 -515.90163 -515.90163 -0.19155742 -1.2833172 0.21702312 0.49162185 -515.90163 0 202700 -515.90163 -515.90163 -0.17222441 -0.3043176 -0.0094390643 -0.20291657 -515.90163 0 202800 -515.90163 -515.90163 0.084318412 0.090366188 0.086287634 0.076301413 -515.90163 0 202900 -515.90163 -515.90163 4.6856007e-06 -3.6928755e-05 -6.510267e-05 0.00011608823 -515.90163 0 203000 -515.90163 -515.90163 -6.3241106e-07 -4.856874e-07 -6.2955034e-07 -7.8199545e-07 -515.90163 0 203099 -515.90163 -515.90163 -1.0655914e-08 7.3672996e-09 1.5780075e-09 -4.0913049e-08 -515.90163 0 Loop time of 0.998657 on 1 procs for 1005 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894469724 -515.901629188 -515.901629188 Force two-norm initial, final = 1.25852 3.56885e-11 Force max component initial, final = 1.19156 3.2352e-11 Final line search alpha, max atom move = 1 3.2352e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84606 | 0.84606 | 0.84606 | 0.0 | 84.72 Neigh | 0.037987 | 0.037987 | 0.037987 | 0.0 | 3.80 Comm | 0.028778 | 0.028778 | 0.028778 | 0.0 | 2.88 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.10 Other | | 0.08469 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 203099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203099 -515.97686 -515.97686 -414.8107 -269.47973 131.8828 -1106.8352 -515.97686 0 203100 -515.97703 -515.97703 234.3833 249.76335 407.07258 46.313965 -515.97703 0 203200 -515.98068 -515.98068 -4.6084873 -5.3769929 1.8257588 -10.274228 -515.98068 0 203300 -515.98068 -515.98068 0.16915235 -0.94250359 0.7245967 0.72536394 -515.98068 0 203400 -515.98068 -515.98068 0.042975771 0.029154683 0.036760266 0.063012365 -515.98068 0 203500 -515.98068 -515.98068 -0.0026087181 -0.0023575912 0.0017924553 -0.0072610183 -515.98068 0 203595 -515.98068 -515.98068 3.4298668e-06 -1.8483913e-05 -1.5874408e-05 4.4647922e-05 -515.98068 0 Loop time of 0.47545 on 1 procs for 496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.976855682 -515.980681249 -515.980681249 Force two-norm initial, final = 0.9496 4.03607e-08 Force max component initial, final = 0.8748 3.52912e-08 Final line search alpha, max atom move = 1 3.52912e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39991 | 0.39991 | 0.39991 | 0.0 | 84.11 Neigh | 0.022398 | 0.022398 | 0.022398 | 0.0 | 4.71 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 2.89 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.10 Other | | 0.03883 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203595 -516.02161 -516.02161 -235.94876 -342.3173 228.18106 -593.71004 -516.02161 0 203600 -516.02232 -516.02232 -1.4490437 152.11417 234.6616 -391.1229 -516.02232 0 203700 -516.0227 -516.0227 -1.5119199 3.0989499 -2.0047513 -5.6299581 -516.0227 0 203800 -516.0227 -516.0227 -0.27907849 -0.24299087 -0.31060138 -0.28364322 -516.0227 0 203900 -516.0227 -516.0227 0.38994785 0.54316402 0.26298751 0.36369202 -516.0227 0 203984 -516.0227 -516.0227 0.00017780231 0.0036281327 -0.0013343767 -0.0017603492 -516.0227 0 Loop time of 0.417828 on 1 procs for 389 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.021613082 -516.022703903 -516.022703903 Force two-norm initial, final = 0.590616 6.31806e-06 Force max component initial, final = 0.469122 2.86666e-06 Final line search alpha, max atom move = 1 2.86666e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34184 | 0.34184 | 0.34184 | 0.0 | 81.81 Neigh | 0.027926 | 0.027926 | 0.027926 | 0.0 | 6.68 Comm | 0.012614 | 0.012614 | 0.012614 | 0.0 | 3.02 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.09 Other | | 0.03497 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 203984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203984 -516.02524 -516.02524 -50.228882 -402.34013 308.44205 -56.78857 -516.02524 0 204000 -516.0253 -516.0253 -1.1906296 2.0313947 -1.8928206 -3.710463 -516.0253 0 204100 -516.0253 -516.0253 0.22248268 0.7516585 0.11509466 -0.19930512 -516.0253 0 204200 -516.0253 -516.0253 0.099952136 0.099731848 0.11796941 0.082155149 -516.0253 0 204300 -516.0253 -516.0253 -0.056311759 -0.04677109 -0.077824311 -0.044339875 -516.0253 0 204400 -516.0253 -516.0253 0.0021486506 0.0019409712 0.0020849832 0.0024199975 -516.0253 0 204405 -516.0253 -516.0253 0.0023564606 0.00160668 0.0031403593 0.0023223426 -516.0253 0 Loop time of 0.414512 on 1 procs for 421 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 = -516.025240136 -516.025296964 -516.025296964 Force two-norm initial, final = 0.40319 3.3817e-06 Force max component initial, final = 0.317865 2.48052e-06 Final line search alpha, max atom move = 1 2.48052e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35748 | 0.35748 | 0.35748 | 0.0 | 86.24 Neigh | 0.0035751 | 0.0035751 | 0.0035751 | 0.0 | 0.86 Comm | 0.010892 | 0.010892 | 0.010892 | 0.0 | 2.63 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.09 Other | | 0.04209 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 204405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204405 -515.99305 -515.99305 117.21395 -429.07305 360.72052 419.99437 -515.99305 0 204500 -515.99366 -515.99366 -5.7212241 -11.585023 0.47581005 -6.0544597 -515.99366 0 204600 -515.99366 -515.99366 0.63582556 2.5887306 -0.11709262 -0.56416128 -515.99366 0 204700 -515.99366 -515.99366 -0.38304725 0.22055196 -0.71535354 -0.65434019 -515.99366 0 204800 -515.99366 -515.99366 0.011545635 0.0040591811 0.018330384 0.012247339 -515.99366 0 204900 -515.99366 -515.99366 0.00015188763 -0.00042468172 0.0006378082 0.00024253641 -515.99366 0 205000 -515.99366 -515.99366 1.7906157e-06 -7.6062461e-06 3.7639571e-09 1.2974329e-05 -515.99366 0 205100 -515.99366 -515.99366 -4.2221149e-08 -1.6378427e-07 -2.2467725e-07 2.6179807e-07 -515.99366 0 205123 -515.99366 -515.99366 2.0955616e-08 3.0921101e-08 2.4615983e-08 7.3297657e-09 -515.99366 0 Loop time of 0.713605 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.993048149 -515.993661238 -515.993661238 Force two-norm initial, final = 0.564982 3.44666e-11 Force max component initial, final = 0.338975 2.44356e-11 Final line search alpha, max atom move = 1 2.44356e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61175 | 0.61175 | 0.61175 | 0.0 | 85.73 Neigh | 0.021477 | 0.021477 | 0.021477 | 0.0 | 3.01 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 2.77 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.10 Other | | 0.05974 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 205123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205123 -515.93316 -515.93316 305.15849 64.660439 8.4379552 842.37708 -515.93316 0 205200 -515.93516 -515.93516 3.7965756 -20.01676 38.466208 -7.0597207 -515.93516 0 205300 -515.93521 -515.93521 -1.808503 -2.6595915 -8.0087796 5.2428621 -515.93521 0 205400 -515.93521 -515.93521 -0.3097242 -0.41423063 -0.41928797 -0.095653991 -515.93521 0 205500 -515.93521 -515.93521 -0.084335321 -0.050685633 -0.032632724 -0.16968761 -515.93521 0 205600 -515.93521 -515.93521 -0.081212679 0.13014316 -0.26362535 -0.11015585 -515.93521 0 205664 -515.93521 -515.93521 -0.0032107168 0.025184218 -0.034795258 -2.110992e-05 -515.93521 0 Loop time of 0.606947 on 1 procs for 541 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 = -515.933158685 -515.935213697 -515.935213697 Force two-norm initial, final = 0.702695 4.19795e-05 Force max component initial, final = 0.66554 2.7497e-05 Final line search alpha, max atom move = 1 2.7497e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49606 | 0.49606 | 0.49606 | 0.0 | 81.73 Neigh | 0.02992 | 0.02992 | 0.02992 | 0.0 | 4.93 Comm | 0.027532 | 0.027532 | 0.027532 | 0.0 | 4.54 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.08 Other | | 0.05283 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205664 -515.86863 -515.86863 286.15879 -378.84797 329.7036 907.62072 -515.86863 0 205700 -515.87098 -515.87098 -89.281026 -92.676843 -92.225158 -82.941076 -515.87098 0 205800 -515.87109 -515.87109 0.85313086 -3.2471798 0.25731441 5.549258 -515.87109 0 205900 -515.8711 -515.8711 0.013628262 -0.30344746 -0.00534284 0.34967509 -515.8711 0 206000 -515.8711 -515.8711 -0.001106601 -0.1043984 0.028334567 0.072744035 -515.8711 0 206100 -515.8711 -515.8711 8.8603234e-05 -9.5696418e-05 0.00037969865 -1.8192528e-05 -515.8711 0 206200 -515.8711 -515.8711 2.6632433e-06 -2.3473985e-05 2.5302267e-05 6.1614484e-06 -515.8711 0 206279 -515.8711 -515.8711 -8.506438e-09 -3.4392701e-08 -2.9058391e-08 3.7931777e-08 -515.8711 0 Loop time of 0.602697 on 1 procs for 615 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868632532 -515.871097071 -515.871097071 Force two-norm initial, final = 0.854068 1.07881e-10 Force max component initial, final = 0.717217 2.99713e-11 Final line search alpha, max atom move = 1 2.99713e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51745 | 0.51745 | 0.51745 | 0.0 | 85.86 Neigh | 0.017128 | 0.017128 | 0.017128 | 0.0 | 2.84 Comm | 0.016756 | 0.016756 | 0.016756 | 0.0 | 2.78 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.10 Other | | 0.05066 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 206279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206279 -515.79467 -515.79467 360.7725 -318.35293 321.30116 1079.3693 -515.79467 0 206300 -515.79761 -515.79761 27.593669 29.335777 41.18985 12.255381 -515.79761 0 206400 -515.79801 -515.79801 6.6956713 4.7191916 9.384094 5.9837285 -515.79801 0 206500 -515.79802 -515.79802 -0.33041905 -1.7619776 -1.390182 2.1609024 -515.79802 0 206600 -515.79802 -515.79802 -0.61148982 -0.94541825 -0.55891993 -0.33013127 -515.79802 0 206700 -515.79802 -515.79802 0.00012564029 -0.026034884 -0.025508603 0.051920408 -515.79802 0 206800 -515.79802 -515.79802 0.036141592 0.027741069 0.063976166 0.016707541 -515.79802 0 206900 -515.79802 -515.79802 0.022632832 0.022802601 0.028527759 0.016568136 -515.79802 0 206960 -515.79802 -515.79802 0.00077963686 -0.0018893705 0.00095458533 0.0032736957 -515.79802 0 Loop time of 0.695022 on 1 procs for 681 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 = -515.794666722 -515.798017007 -515.798017007 Force two-norm initial, final = 0.966556 6.40983e-06 Force max component initial, final = 0.853087 2.58714e-06 Final line search alpha, max atom move = 1 2.58714e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59003 | 0.59003 | 0.59003 | 0.0 | 84.89 Neigh | 0.028816 | 0.028816 | 0.028816 | 0.0 | 4.15 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 2.79 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.09 Other | | 0.05598 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 206960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206960 -515.72235 -515.72235 397.28408 -223.92394 294.74037 1121.0358 -515.72235 0 207000 -515.7257 -515.7257 -92.106246 -55.552942 -205.32934 -15.436458 -515.7257 0 207100 -515.72587 -515.72587 -2.1797157 0.32945356 -4.4517871 -2.4168137 -515.72587 0 207200 -515.72587 -515.72587 -1.9730105 -3.4418376 -0.65419299 -1.823001 -515.72587 0 207300 -515.72587 -515.72587 -0.18624388 0.061317718 -0.36150772 -0.25854164 -515.72587 0 207400 -515.72587 -515.72587 0.0038773922 0.0056581753 0.004826202 0.0011477992 -515.72587 0 Loop time of 0.458432 on 1 procs for 440 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.722354454 -515.725869122 -515.725869122 Force two-norm initial, final = 0.976055 9.46569e-06 Force max component initial, final = 0.886219 4.47469e-06 Final line search alpha, max atom move = 1 4.47469e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37639 | 0.37639 | 0.37639 | 0.0 | 82.10 Neigh | 0.030005 | 0.030005 | 0.030005 | 0.0 | 6.55 Comm | 0.013869 | 0.013869 | 0.013869 | 0.0 | 3.03 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.09 Other | | 0.03768 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 207400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207400 -515.65912 -515.65912 407.62346 -100.65222 258.36539 1065.1572 -515.65912 0 207500 -515.66221 -515.66221 36.640228 21.595416 19.142703 69.182564 -515.66221 0 207600 -515.66222 -515.66222 -0.74474882 -2.4968537 2.1367474 -1.8741402 -515.66222 0 207700 -515.66222 -515.66222 -0.34453747 1.7735827 -3.1672787 0.36008355 -515.66222 0 207800 -515.66222 -515.66222 -0.12707336 -0.060477478 -0.22550357 -0.095239038 -515.66222 0 207900 -515.66222 -515.66222 -0.14954336 -0.11158357 -0.20803015 -0.12901636 -515.66222 0 207973 -515.66222 -515.66222 0.014122478 0.057329621 -0.0061687343 -0.0087934518 -515.66222 0 Loop time of 0.610561 on 1 procs for 573 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.659115942 -515.662218831 -515.662218831 Force two-norm initial, final = 0.909818 6.78082e-05 Force max component initial, final = 0.84226 4.53475e-05 Final line search alpha, max atom move = 1 4.53475e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50272 | 0.50272 | 0.50272 | 0.0 | 82.34 Neigh | 0.038136 | 0.038136 | 0.038136 | 0.0 | 6.25 Comm | 0.018267 | 0.018267 | 0.018267 | 0.0 | 2.99 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.10 Other | | 0.05075 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 207973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207973 -515.609 -515.609 326.47503 -112.4372 192.93028 898.93201 -515.609 0 208000 -515.61097 -515.61097 30.811695 93.485568 -29.393444 28.342961 -515.61097 0 208100 -515.61114 -515.61114 -0.023885355 -4.9709677 0.69806767 4.201244 -515.61114 0 208200 -515.61114 -515.61114 1.3721098 1.8530452 -0.26879965 2.5320838 -515.61114 0 208300 -515.61114 -515.61114 0.25974653 0.38922726 -0.086171594 0.47618393 -515.61114 0 208400 -515.61114 -515.61114 0.17340244 0.10608388 -0.091959137 0.50608257 -515.61114 0 208500 -515.61114 -515.61114 0.018881181 0.029583915 0.00074961298 0.026310015 -515.61114 0 208600 -515.61114 -515.61114 0.0011349778 0.002221183 0.00040715825 0.00077659231 -515.61114 0 208700 -515.61114 -515.61114 -1.4113965e-08 1.5232922e-06 8.3390591e-07 -2.39954e-06 -515.61114 0 208736 -515.61114 -515.61114 -1.4293304e-06 -1.0462655e-06 -1.1636818e-06 -2.0780438e-06 -515.61114 0 Loop time of 0.740762 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.608996666 -515.611136603 -515.611136603 Force two-norm initial, final = 0.763785 2.06492e-09 Force max component initial, final = 0.711009 1.64355e-09 Final line search alpha, max atom move = 1 1.64355e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63146 | 0.63146 | 0.63146 | 0.0 | 85.24 Neigh | 0.026491 | 0.026491 | 0.026491 | 0.0 | 3.58 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 2.82 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.09 Other | | 0.06106 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208736 -515.57242 -515.57242 280.80529 -23.949668 142.82959 723.53597 -515.57242 0 208800 -515.57371 -515.57371 -7.9935889 -6.124781 -15.968292 -1.8876938 -515.57371 0 208900 -515.57374 -515.57374 2.7010454 -0.012237181 3.5476957 4.5676776 -515.57374 0 209000 -515.57374 -515.57374 -0.93185221 1.5325291 -3.8091263 -0.51895936 -515.57374 0 209100 -515.57374 -515.57374 -0.24642685 -0.58702904 -0.20665129 0.054399779 -515.57374 0 209200 -515.57374 -515.57374 0.0089241437 0.096492588 -0.01464072 -0.055079436 -515.57374 0 209300 -515.57374 -515.57374 6.1599461e-06 -0.00017976227 8.6961745e-05 0.00011128037 -515.57374 0 209400 -515.57374 -515.57374 -9.9864498e-08 -4.6503726e-07 1.9614145e-06 -1.7959707e-06 -515.57374 0 209500 -515.57374 -515.57374 6.0743596e-07 6.9388729e-07 5.4454958e-07 5.83871e-07 -515.57374 0 209568 -515.57374 -515.57374 1.3258132e-09 5.1848879e-10 3.886375e-09 -4.2742408e-10 -515.57374 0 Loop time of 0.832487 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.572417099 -515.57374454 -515.57374454 Force two-norm initial, final = 0.606671 5.88471e-12 Force max component initial, final = 0.572405 3.0752e-12 Final line search alpha, max atom move = 1 3.0752e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71404 | 0.71404 | 0.71404 | 0.0 | 85.77 Neigh | 0.023079 | 0.023079 | 0.023079 | 0.0 | 2.77 Comm | 0.023408 | 0.023408 | 0.023408 | 0.0 | 2.81 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.10 Other | | 0.07098 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209568 -515.55092 -515.55092 198.09553 -7.5669455 93.44808 508.40545 -515.55092 0 209600 -515.55146 -515.55146 6.1571432 25.264093 -44.87184 38.079177 -515.55146 0 209700 -515.55151 -515.55151 5.8990942 6.9424263 4.3334639 6.4213925 -515.55151 0 209800 -515.55151 -515.55151 -0.013304236 0.15473446 -0.2244914 0.029844224 -515.55151 0 209900 -515.55151 -515.55151 0.14482027 0.23272904 0.006600074 0.1951317 -515.55151 0 210000 -515.55151 -515.55151 -0.0024434043 -0.0038223589 -0.0058232719 0.0023154181 -515.55151 0 210100 -515.55151 -515.55151 -2.5766357e-05 -0.00013676472 2.3537697e-05 3.5927951e-05 -515.55151 0 210200 -515.55151 -515.55151 3.4342994e-06 1.3096607e-06 5.7070119e-06 3.2862255e-06 -515.55151 0 210290 -515.55151 -515.55151 -1.1326222e-08 4.0227701e-08 -2.6720317e-09 -7.1534337e-08 -515.55151 0 Loop time of 0.681381 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.550921217 -515.55151337 -515.55151337 Force two-norm initial, final = 0.42224 6.98053e-11 Force max component initial, final = 0.402287 5.66021e-11 Final line search alpha, max atom move = 1 5.66021e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58578 | 0.58578 | 0.58578 | 0.0 | 85.97 Neigh | 0.020334 | 0.020334 | 0.020334 | 0.0 | 2.98 Comm | 0.01907 | 0.01907 | 0.01907 | 0.0 | 2.80 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.05546 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 210290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210290 -515.54261 -515.54261 93.476463 -20.563457 39.353781 261.63907 -515.54261 0 210300 -515.5427 -515.5427 -11.244032 -9.4284905 -7.47694 -16.826664 -515.5427 0 210400 -515.54274 -515.54274 0.60513205 -0.12138421 1.4373232 0.49945716 -515.54274 0 210500 -515.54274 -515.54274 -0.04704145 -0.083414314 0.42289823 -0.48060827 -515.54274 0 210600 -515.54274 -515.54274 0.61190569 0.87966453 0.21726437 0.73878816 -515.54274 0 210700 -515.54274 -515.54274 0.012815002 0.010562962 -0.0019596597 0.029841704 -515.54274 0 210766 -515.54274 -515.54274 7.9015519e-05 0.0032001819 -0.00065031167 -0.0023128237 -515.54274 0 Loop time of 0.458126 on 1 procs for 476 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.542607461 -515.542736806 -515.542736806 Force two-norm initial, final = 0.213953 1.50636e-05 Force max component initial, final = 0.207055 3.00381e-06 Final line search alpha, max atom move = 1 3.00381e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39757 | 0.39757 | 0.39757 | 0.0 | 86.78 Neigh | 0.0094371 | 0.0094371 | 0.0094371 | 0.0 | 2.06 Comm | 0.012222 | 0.012222 | 0.012222 | 0.0 | 2.67 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.09 Other | | 0.03838 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 210766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210766 -515.54726 -515.54726 20.179981 54.514325 -14.440664 20.46628 -515.54726 0 210800 -515.54728 -515.54728 -0.027611114 0.068641518 0.082843254 -0.23431811 -515.54728 0 210900 -515.54728 -515.54728 -0.010540126 -0.016087114 -0.074439973 0.058906711 -515.54728 0 211000 -515.54728 -515.54728 -0.0020290016 -0.0013476874 -0.002035116 -0.0027042014 -515.54728 0 211100 -515.54728 -515.54728 -4.222594e-06 -2.146788e-06 -7.6943891e-06 -2.8266047e-06 -515.54728 0 211200 -515.54728 -515.54728 1.9442787e-07 2.2968146e-07 1.5073671e-07 2.0286543e-07 -515.54728 0 211242 -515.54728 -515.54728 8.1583306e-09 -2.4864349e-08 3.1273136e-08 1.8066205e-08 -515.54728 0 Loop time of 0.465075 on 1 procs for 476 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.547264974 -515.547276408 -515.547276408 Force two-norm initial, final = 0.0517692 3.66896e-11 Force max component initial, final = 0.0431444 2.47511e-11 Final line search alpha, max atom move = 1 2.47511e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41233 | 0.41233 | 0.41233 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01221 | 0.01221 | 0.01221 | 0.0 | 2.63 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.10 Other | | 0.03999 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 211242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211242 -515.5649 -515.5649 -76.119027 52.818835 -62.078917 -219.097 -515.5649 0 211300 -515.56514 -515.56514 -12.07315 -3.846119 -22.302084 -10.071245 -515.56514 0 211400 -515.56515 -515.56515 -1.5618664 -0.8893683 -2.892827 -0.90340381 -515.56515 0 211500 -515.56515 -515.56515 0.24933686 2.1646759 -0.60870103 -0.8079643 -515.56515 0 211600 -515.56515 -515.56515 -2.2059975 -2.9732512 -1.4901142 -2.154627 -515.56515 0 211700 -515.56515 -515.56515 0.031183327 0.1708318 -0.23585205 0.15857023 -515.56515 0 211709 -515.56515 -515.56515 -0.06913376 -0.06375983 -0.055137511 -0.08850394 -515.56515 0 Loop time of 0.477673 on 1 procs for 467 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.564900103 -515.565149232 -515.565149232 Force two-norm initial, final = 0.20136 0.000110679 Force max component initial, final = 0.173402 7.0046e-05 Final line search alpha, max atom move = 1 7.0046e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39995 | 0.39995 | 0.39995 | 0.0 | 83.73 Neigh | 0.024675 | 0.024675 | 0.024675 | 0.0 | 5.17 Comm | 0.013662 | 0.013662 | 0.013662 | 0.0 | 2.86 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.10 Other | | 0.03879 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 211709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211709 -515.59655 -515.59655 -207.60844 21.749715 -119.83245 -524.74257 -515.59655 0 211800 -515.59749 -515.59749 18.81351 10.49493 26.708358 19.237242 -515.59749 0 211900 -515.5975 -515.5975 0.0047048993 -0.17322822 -0.71347289 0.9008158 -515.5975 0 212000 -515.5975 -515.5975 0.55788549 0.79695585 1.1183721 -0.24167144 -515.5975 0 212100 -515.5975 -515.5975 0.11521118 -0.024947656 -0.015607055 0.38618826 -515.5975 0 212200 -515.5975 -515.5975 0.14180276 0.4706058 -0.25890891 0.21371139 -515.5975 0 212300 -515.5975 -515.5975 0.054463404 0.092848369 0.020899002 0.049642842 -515.5975 0 212400 -515.5975 -515.5975 0.06550282 0.11335057 0.010258933 0.072898956 -515.5975 0 212410 -515.5975 -515.5975 0.029758709 0.018810817 0.084397158 -0.013931849 -515.5975 0 Loop time of 0.73668 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.596545624 -515.597498943 -515.597498943 Force two-norm initial, final = 0.449325 8.70269e-05 Force max component initial, final = 0.415276 6.67809e-05 Final line search alpha, max atom move = 1 6.67809e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63054 | 0.63054 | 0.63054 | 0.0 | 85.59 Neigh | 0.021674 | 0.021674 | 0.021674 | 0.0 | 2.94 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 2.79 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.10 Other | | 0.06304 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 212410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212410 -515.64121 -515.64121 -231.68956 126.46701 -155.97124 -665.56443 -515.64121 0 212500 -515.64279 -515.64279 -6.8497795 -19.527663 7.4740692 -8.4957446 -515.64279 0 212600 -515.6428 -515.6428 -2.1856011 -0.56350186 -1.9049775 -4.088324 -515.6428 0 212700 -515.6428 -515.6428 -0.35668185 -1.5228134 -2.064789 2.5175569 -515.6428 0 212774 -515.6428 -515.6428 -0.00025626173 -0.045027771 0.035174635 0.0090843514 -515.6428 0 Loop time of 0.376943 on 1 procs for 364 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.641209326 -515.642803256 -515.642803256 Force two-norm initial, final = 0.579861 8.43601e-05 Force max component initial, final = 0.526639 3.56205e-05 Final line search alpha, max atom move = 1 3.56205e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3089 | 0.3089 | 0.3089 | 0.0 | 81.95 Neigh | 0.025968 | 0.025968 | 0.025968 | 0.0 | 6.89 Comm | 0.01123 | 0.01123 | 0.01123 | 0.0 | 2.98 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.09 Other | | 0.03043 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 212774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212774 -515.69744 -515.69744 -318.49682 71.81866 -215.00599 -812.30314 -515.69744 0 212800 -515.69965 -515.69965 22.328325 66.456744 36.675901 -36.14767 -515.69965 0 212900 -515.69987 -515.69987 -3.0445689 -3.6915768 -0.15876371 -5.2833661 -515.69987 0 213000 -515.69987 -515.69987 0.054882947 -0.013035466 0.08498784 0.092696468 -515.69987 0 213100 -515.69987 -515.69987 0.024529088 0.041004799 0.038690679 -0.0061082131 -515.69987 0 213143 -515.69987 -515.69987 0.00063901234 -0.0018285642 -0.0015000869 0.0052456881 -515.69987 0 Loop time of 0.400336 on 1 procs for 369 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69743958 -515.699874929 -515.699874929 Force two-norm initial, final = 0.704812 9.81261e-06 Force max component initial, final = 0.642631 4.15008e-06 Final line search alpha, max atom move = 1 4.15008e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32906 | 0.32906 | 0.32906 | 0.0 | 82.20 Neigh | 0.029412 | 0.029412 | 0.029412 | 0.0 | 7.35 Comm | 0.011371 | 0.011371 | 0.011371 | 0.0 | 2.84 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.08 Other | | 0.03009 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 213143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213143 -515.76248 -515.76248 -299.99581 189.90645 -241.36736 -848.52652 -515.76248 0 213200 -515.76514 -515.76514 9.1997104 -10.355795 40.226987 -2.272061 -515.76514 0 213300 -515.76524 -515.76524 -0.55721121 0.68705045 -0.87657307 -1.482111 -515.76524 0 213400 -515.76525 -515.76525 0.31400837 0.19913029 0.72875445 0.014140363 -515.76525 0 213500 -515.76525 -515.76525 0.90017272 0.66220956 0.90560574 1.1327029 -515.76525 0 213600 -515.76525 -515.76525 0.10484924 0.019323184 0.11043788 0.18478667 -515.76525 0 213700 -515.76525 -515.76525 0.0059541209 -0.010917542 0.01837713 0.010402774 -515.76525 0 213800 -515.76525 -515.76525 9.2204898e-05 3.2809321e-05 0.00023604662 7.7587497e-06 -515.76525 0 213900 -515.76525 -515.76525 9.3092873e-06 -4.2942148e-05 -0.0001597872 0.00023065721 -515.76525 0 214000 -515.76525 -515.76525 -3.1935751e-09 1.7301202e-08 -4.7924578e-08 2.104265e-08 -515.76525 0 214044 -515.76525 -515.76525 -3.6192588e-08 2.9059116e-08 -9.5581516e-08 -4.2055364e-08 -515.76525 0 Loop time of 0.958777 on 1 procs for 901 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 = -515.762484767 -515.765245123 -515.765245123 Force two-norm initial, final = 0.754013 8.67611e-11 Force max component initial, final = 0.671128 7.55857e-11 Final line search alpha, max atom move = 1 7.55857e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81685 | 0.81685 | 0.81685 | 0.0 | 85.20 Neigh | 0.029278 | 0.029278 | 0.029278 | 0.0 | 3.05 Comm | 0.026195 | 0.026195 | 0.026195 | 0.0 | 2.73 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.08544 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 214044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214044 -515.82929 -515.82929 -259.27452 284.82714 -260.78563 -801.86509 -515.82929 0 214100 -515.83178 -515.83178 5.8834725 -12.900482 60.198859 -29.647959 -515.83178 0 214200 -515.83189 -515.83189 -2.4856096 -2.5748443 -2.2069186 -2.675066 -515.83189 0 214300 -515.83189 -515.83189 -0.60621609 0.12014446 -1.2042825 -0.73451024 -515.83189 0 214400 -515.83189 -515.83189 0.033005559 0.05782332 0.18739822 -0.14620487 -515.83189 0 214500 -515.83189 -515.83189 0.019379527 0.086201629 -0.049652523 0.021589475 -515.83189 0 214600 -515.83189 -515.83189 0.0038009483 0.0060928019 -0.0015051203 0.0068151634 -515.83189 0 214700 -515.83189 -515.83189 0.00026574794 0.0003469867 -0.00038558247 0.00083583958 -515.83189 0 214708 -515.83189 -515.83189 0.00077011151 -0.00046093862 0.00076790642 0.0020033668 -515.83189 0 Loop time of 0.710749 on 1 procs for 664 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.829290777 -515.831894784 -515.831894784 Force two-norm initial, final = 0.742872 2.78364e-06 Force max component initial, final = 0.634077 1.58429e-06 Final line search alpha, max atom move = 1 1.58429e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59667 | 0.59667 | 0.59667 | 0.0 | 83.95 Neigh | 0.037036 | 0.037036 | 0.037036 | 0.0 | 5.21 Comm | 0.01998 | 0.01998 | 0.01998 | 0.0 | 2.81 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.09 Other | | 0.0563 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 214708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214708 -515.88911 -515.88911 -229.08751 327.72247 -272.35366 -742.63135 -515.88911 0 214800 -515.89127 -515.89127 -50.238613 -77.818713 -76.531675 3.6345489 -515.89127 0 214900 -515.8913 -515.8913 1.0404253 0.46029502 -0.66016827 3.3211492 -515.8913 0 215000 -515.8913 -515.8913 0.76568204 2.448523 -0.18824224 0.036765313 -515.8913 0 215100 -515.8913 -515.8913 -0.028402887 -0.050440356 -0.031280391 -0.003487914 -515.8913 0 215183 -515.8913 -515.8913 0.00096617018 0.0049214643 0.0024196628 -0.0044426166 -515.8913 0 Loop time of 0.723403 on 1 procs for 475 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 = -515.88911007 -515.891299705 -515.891299705 Force two-norm initial, final = 0.708668 7.73394e-06 Force max component initial, final = 0.587121 3.88937e-06 Final line search alpha, max atom move = 1 3.88937e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59375 | 0.59375 | 0.59375 | 0.0 | 82.08 Neigh | 0.054483 | 0.054483 | 0.054483 | 0.0 | 7.53 Comm | 0.030492 | 0.030492 | 0.030492 | 0.0 | 4.22 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.06 Other | | 0.04413 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215183 -515.93363 -515.93363 -149.44328 356.4629 -266.54379 -538.24895 -515.93363 0 215200 -515.93458 -515.93458 10.24156 27.160202 60.031095 -56.466618 -515.93458 0 215300 -515.93474 -515.93474 -4.0852721 -5.9106559 -3.7634748 -2.5816854 -515.93474 0 215400 -515.93474 -515.93474 0.045905163 0.00045747768 0.057275494 0.079982516 -515.93474 0 215500 -515.93474 -515.93474 0.010741999 -0.0096211106 -0.021441748 0.063288855 -515.93474 0 215501 -515.93474 -515.93474 0.0012356034 0.0032885197 0.003724089 -0.0033057985 -515.93474 0 Loop time of 0.320307 on 1 procs for 318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933634007 -515.934741579 -515.934741579 Force two-norm initial, final = 0.571201 1.51537e-05 Force max component initial, final = 0.425456 3.1002e-06 Final line search alpha, max atom move = 1 3.1002e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26106 | 0.26106 | 0.26106 | 0.0 | 81.50 Neigh | 0.02445 | 0.02445 | 0.02445 | 0.0 | 7.63 Comm | 0.0095935 | 0.0095935 | 0.0095935 | 0.0 | 3.00 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.10 Other | | 0.02481 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 215501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215501 -515.95121 -515.95121 -42.325831 339.24094 -238.99582 -227.22262 -515.95121 0 215600 -515.95138 -515.95138 -1.9360623 -7.9561219 1.9689247 0.17901029 -515.95138 0 215700 -515.95138 -515.95138 -0.71650329 -0.46068925 -1.02869 -0.66013059 -515.95138 0 215800 -515.95138 -515.95138 0.075523142 -0.26985842 0.15808658 0.33834126 -515.95138 0 215900 -515.95138 -515.95138 -0.0035119168 -0.0021915551 -9.7890117e-05 -0.0082463052 -515.95138 0 215986 -515.95138 -515.95138 9.4222128e-06 3.2434338e-05 7.9763579e-05 -8.3931279e-05 -515.95138 0 Loop time of 0.495623 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951213498 -515.951383964 -515.951383964 Force two-norm initial, final = 0.377047 1.44935e-07 Force max component initial, final = 0.268118 6.63384e-08 Final line search alpha, max atom move = 1 6.63384e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42226 | 0.42226 | 0.42226 | 0.0 | 85.20 Neigh | 0.017634 | 0.017634 | 0.017634 | 0.0 | 3.56 Comm | 0.013811 | 0.013811 | 0.013811 | 0.0 | 2.79 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.09 Other | | 0.04137 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 215986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215986 -515.9325 -515.9325 108.46522 289.57584 -184.97389 220.79371 -515.9325 0 216000 -515.93273 -515.93273 81.657178 53.263634 117.62248 74.085426 -515.93273 0 216100 -515.93276 -515.93276 0.26278385 -0.091000743 0.012309568 0.86704273 -515.93276 0 216200 -515.93276 -515.93276 0.011205349 0.042100816 -0.010280069 0.0017953011 -515.93276 0 216300 -515.93276 -515.93276 -0.00029095686 0.0014352213 0.0017178561 -0.0040259479 -515.93276 0 216400 -515.93276 -515.93276 -2.5895796e-07 -1.1388951e-06 -1.2028684e-06 1.5648896e-06 -515.93276 0 216500 -515.93276 -515.93276 -3.6891235e-08 7.5421978e-09 -4.7954632e-08 -7.0261271e-08 -515.93276 0 216509 -515.93276 -515.93276 -4.4104528e-08 -6.2101999e-08 -5.5319625e-08 -1.4891959e-08 -515.93276 0 Loop time of 0.611937 on 1 procs for 523 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 = -515.932497399 -515.932764788 -515.932764788 Force two-norm initial, final = 0.33296 6.89475e-11 Force max component initial, final = 0.228858 4.90787e-11 Final line search alpha, max atom move = 1 4.90787e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54065 | 0.54065 | 0.54065 | 0.0 | 88.35 Neigh | 0.011951 | 0.011951 | 0.011951 | 0.0 | 1.95 Comm | 0.014388 | 0.014388 | 0.014388 | 0.0 | 2.35 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.08 Other | | 0.04435 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 216509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216509 -515.87578 -515.87578 297.63874 233.02064 -108.61674 768.51233 -515.87578 0 216600 -515.8779 -515.8779 1.1997031 -9.8282449 11.434827 1.9925274 -515.8779 0 216700 -515.87793 -515.87793 0.23067553 0.55622002 0.96922478 -0.83341821 -515.87793 0 216800 -515.87793 -515.87793 0.071008682 0.022841032 0.074976989 0.11520802 -515.87793 0 216900 -515.87793 -515.87793 -0.0056561033 -0.0066755167 -0.004785339 -0.0055074542 -515.87793 0 217000 -515.87793 -515.87793 8.5001086e-08 -1.6069571e-05 -2.2716268e-05 3.9040842e-05 -515.87793 0 217100 -515.87793 -515.87793 4.2759434e-08 4.7036997e-08 -3.9781585e-08 1.2102289e-07 -515.87793 0 217127 -515.87793 -515.87793 -2.8320622e-07 -1.9373961e-07 -2.8843755e-07 -3.6744151e-07 -515.87793 0 Loop time of 0.633135 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 = -515.875778338 -515.877925751 -515.877925751 Force two-norm initial, final = 0.679011 4.01846e-10 Force max component initial, final = 0.607414 2.90404e-10 Final line search alpha, max atom move = 1 2.90404e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54077 | 0.54077 | 0.54077 | 0.0 | 85.41 Neigh | 0.019743 | 0.019743 | 0.019743 | 0.0 | 3.12 Comm | 0.017935 | 0.017935 | 0.017935 | 0.0 | 2.83 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.10 Other | | 0.05396 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 217127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217127 -515.78782 -515.78782 376.41466 75.044289 -91.955018 1146.1547 -515.78782 0 217200 -515.79256 -515.79256 -26.791383 -45.222725 -38.317342 3.1659195 -515.79256 0 217300 -515.79263 -515.79263 0.22056349 1.5147679 -0.36550536 -0.48757205 -515.79263 0 217400 -515.79263 -515.79263 0.39688052 0.63980303 0.040401449 0.51043708 -515.79263 0 217477 -515.79263 -515.79263 -0.030644509 -0.065361573 -0.001876309 -0.024695646 -515.79263 0 Loop time of 0.562154 on 1 procs for 350 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 = -515.787824755 -515.792630574 -515.792630574 Force two-norm initial, final = 0.972315 6.45903e-05 Force max component initial, final = 0.906075 5.16894e-05 Final line search alpha, max atom move = 1 5.16894e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41951 | 0.41951 | 0.41951 | 0.0 | 74.63 Neigh | 0.075961 | 0.075961 | 0.075961 | 0.0 | 13.51 Comm | 0.011845 | 0.011845 | 0.011845 | 0.0 | 2.11 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.06 Other | | 0.05442 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 217477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217477 -515.67863 -515.67863 477.2827 -22.756554 -34.641413 1489.2461 -515.67863 0 217500 -515.68558 -515.68558 85.222148 60.768906 107.47007 87.427464 -515.68558 0 217600 -515.6863 -515.6863 -8.3741589 -13.359958 -1.5252216 -10.237297 -515.6863 0 217700 -515.68631 -515.68631 -2.3256884 -1.1359483 -3.5877705 -2.2533465 -515.68631 0 217800 -515.68631 -515.68631 -0.3501515 -0.79567244 -0.14304121 -0.11174084 -515.68631 0 217900 -515.68631 -515.68631 -0.0054694916 0.00022100914 -0.0055187645 -0.011110719 -515.68631 0 217948 -515.68631 -515.68631 -2.8960326e-07 -5.1596731e-06 4.4837861e-06 -1.9292283e-07 -515.68631 0 Loop time of 0.544863 on 1 procs for 471 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 = -515.678631593 -515.686307104 -515.686307104 Force two-norm initial, final = 1.25398 8.07271e-09 Force max component initial, final = 1.17763 4.08211e-09 Final line search alpha, max atom move = 1 4.08211e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42624 | 0.42624 | 0.42624 | 0.0 | 78.23 Neigh | 0.061542 | 0.061542 | 0.061542 | 0.0 | 11.29 Comm | 0.015806 | 0.015806 | 0.015806 | 0.0 | 2.90 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.09 Other | | 0.0407 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 217948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217948 -515.5611 -515.5611 550.97706 -71.180329 1.6549312 1722.4566 -515.5611 0 218000 -515.5704 -515.5704 137.30581 -194.413 350.32814 256.00228 -515.5704 0 218100 -515.57076 -515.57076 -7.0079062 9.6412665 -1.2886385 -29.376346 -515.57076 0 218200 -515.57076 -515.57076 -1.3148998 -3.0615527 -0.655139 -0.22800779 -515.57076 0 218300 -515.57076 -515.57076 -0.18191373 -0.40049624 0.29027379 -0.43551873 -515.57076 0 218400 -515.57076 -515.57076 -0.029266323 0.18852924 -0.020179328 -0.25614888 -515.57076 0 218500 -515.57076 -515.57076 -0.00041870598 -0.0020987496 -0.00024284743 0.0010854791 -515.57076 0 218565 -515.57076 -515.57076 0.00040537813 0.00049759501 0.00028875274 0.00042978663 -515.57076 0 Loop time of 1.17628 on 1 procs for 617 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 = -515.561099918 -515.570760249 -515.570760249 Force two-norm initial, final = 1.4454 6.70889e-07 Force max component initial, final = 1.36253 3.93847e-07 Final line search alpha, max atom move = 1 3.93847e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98876 | 0.98876 | 0.98876 | 0.0 | 84.06 Neigh | 0.048531 | 0.048531 | 0.048531 | 0.0 | 4.13 Comm | 0.039709 | 0.039709 | 0.039709 | 0.0 | 3.38 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.05 Other | | 0.09854 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 218565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218565 -515.44576 -515.44576 581.13755 -87.978652 25.678689 1805.7126 -515.44576 0 218600 -515.4552 -515.4552 -26.75477 15.274034 -176.79405 81.255705 -515.4552 0 218700 -515.45588 -515.45588 -4.9166957 -18.189397 1.7447032 1.694607 -515.45588 0 218800 -515.45589 -515.45589 -0.32749096 -0.73547976 -0.30890763 0.061914525 -515.45589 0 218900 -515.45589 -515.45589 -0.01715397 -0.087414282 0.059113754 -0.023161381 -515.45589 0 219000 -515.45589 -515.45589 2.2323505e-06 -3.3352646e-06 -6.1600707e-05 7.1633023e-05 -515.45589 0 219068 -515.45589 -515.45589 1.5898353e-06 1.2992842e-06 1.7410731e-06 1.7291485e-06 -515.45589 0 Loop time of 0.855122 on 1 procs for 503 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 = -515.445758441 -515.455885486 -515.455885486 Force two-norm initial, final = 1.51185 2.42922e-09 Force max component initial, final = 1.42899 1.3784e-09 Final line search alpha, max atom move = 1 1.3784e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73258 | 0.73258 | 0.73258 | 0.0 | 85.67 Neigh | 0.047512 | 0.047512 | 0.047512 | 0.0 | 5.56 Comm | 0.018337 | 0.018337 | 0.018337 | 0.0 | 2.14 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.06 Other | | 0.05604 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 219068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219068 -515.33928 -515.33928 560.51062 -70.919551 44.051825 1708.3996 -515.33928 0 219100 -515.3475 -515.3475 87.35386 236.35043 268.63342 -242.92226 -515.3475 0 219200 -515.34824 -515.34824 -4.4795294 0.86147449 -2.0403225 -12.25974 -515.34824 0 219300 -515.34825 -515.34825 4.0298818 1.2274579 5.421483 5.4407044 -515.34825 0 219400 -515.34825 -515.34825 4.4515159 6.8953312 4.2447687 2.2144478 -515.34825 0 219500 -515.34826 -515.34826 -0.052961134 -0.12130149 0.03920783 -0.076789745 -515.34826 0 219600 -515.34826 -515.34826 -0.36946883 0.01748239 -0.62160865 -0.50428023 -515.34826 0 219645 -515.34826 -515.34826 0.073365124 -0.034739919 0.14960383 0.10523146 -515.34826 0 Loop time of 1.19091 on 1 procs for 577 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 = -515.33928136 -515.348255624 -515.348255624 Force two-norm initial, final = 1.43192 0.000177641 Force max component initial, final = 1.35257 0.000118491 Final line search alpha, max atom move = 1 0.000118491 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90529 | 0.90529 | 0.90529 | 0.0 | 76.02 Neigh | 0.1181 | 0.1181 | 0.1181 | 0.0 | 9.92 Comm | 0.050691 | 0.050691 | 0.050691 | 0.0 | 4.26 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.06 Other | | 0.116 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 219645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219645 -515.24405 -515.24405 471.78443 -158.11932 25.274524 1548.1981 -515.24405 0 219700 -515.25116 -515.25116 -270.92859 -90.422031 -416.24075 -306.12299 -515.25116 0 219800 -515.25131 -515.25131 -0.86763792 -0.72640944 0.051705526 -1.9282099 -515.25131 0 219900 -515.25131 -515.25131 -1.044475 0.24102661 -1.8536106 -1.5208411 -515.25131 0 220000 -515.25131 -515.25131 -0.039853635 -0.038394348 -0.035298664 -0.045867894 -515.25131 0 220100 -515.25131 -515.25131 -2.5070039e-05 -6.0297409e-05 -3.7548354e-05 2.2635644e-05 -515.25131 0 220200 -515.25131 -515.25131 -1.0053271e-07 1.5673436e-06 -4.7005124e-07 -1.3988905e-06 -515.25131 0 220300 -515.25131 -515.25131 -2.0118284e-09 6.3312816e-09 -4.2679652e-09 -8.0988018e-09 -515.25131 0 220302 -515.25131 -515.25131 1.0502217e-07 5.945743e-08 4.4536303e-08 2.1107278e-07 -515.25131 0 Loop time of 1.05093 on 1 procs for 657 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 = -515.244045394 -515.251312853 -515.251312853 Force two-norm initial, final = 1.30117 1.77501e-10 Force max component initial, final = 1.22625 1.67165e-10 Final line search alpha, max atom move = 1 1.67165e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89382 | 0.89382 | 0.89382 | 0.0 | 85.05 Neigh | 0.033085 | 0.033085 | 0.033085 | 0.0 | 3.15 Comm | 0.038913 | 0.038913 | 0.038913 | 0.0 | 3.70 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.08 Other | | 0.08417 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 220302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220302 -515.16031 -515.16031 420.61908 -141.42364 30.263433 1373.0174 -515.16031 0 220400 -515.16597 -515.16597 -12.700214 -15.985546 -26.220849 4.1057541 -515.16597 0 220500 -515.166 -515.166 -1.1740682 0.8678537 -3.5023245 -0.88773383 -515.166 0 220600 -515.166 -515.166 -0.4713402 -0.85065274 -1.4531077 0.88973985 -515.166 0 220700 -515.166 -515.166 -0.18928961 -0.15477374 -0.030649105 -0.382446 -515.166 0 220800 -515.166 -515.166 -0.020952366 -0.054328376 -0.059467917 0.050939196 -515.166 0 220900 -515.166 -515.166 -0.0001825027 -0.00024763956 -0.00020245433 -9.7414204e-05 -515.166 0 221000 -515.166 -515.166 -1.5496789e-06 -3.7662999e-06 -2.9409455e-06 2.0582087e-06 -515.166 0 221100 -515.166 -515.166 2.5402411e-07 2.4395778e-07 3.1187411e-07 2.0624044e-07 -515.166 0 221104 -515.166 -515.166 1.6072371e-07 3.0595216e-07 1.2644492e-07 4.977405e-08 -515.166 0 Loop time of 1.2289 on 1 procs for 802 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 = -515.160311391 -515.166001755 -515.166001755 Force two-norm initial, final = 1.15326 2.65861e-10 Force max component initial, final = 1.0879 2.4252e-10 Final line search alpha, max atom move = 1 2.4252e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 83.20 Neigh | 0.066809 | 0.066809 | 0.066809 | 0.0 | 5.44 Comm | 0.047453 | 0.047453 | 0.047453 | 0.0 | 3.86 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.08 Other | | 0.09107 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221104 -515.08979 -515.08979 369.75642 -97.318623 35.22732 1171.3606 -515.08979 0 221200 -515.09393 -515.09393 -51.624218 -47.95063 -47.933541 -58.988484 -515.09393 0 221300 -515.09394 -515.09394 -0.95998014 -1.3035863 -0.57388643 -1.0024677 -515.09394 0 221400 -515.09394 -515.09394 -0.38274634 -0.60135734 -0.42073607 -0.1261456 -515.09394 0 221479 -515.09394 -515.09394 0.0021081489 0.029289722 -0.0015681571 -0.021397118 -515.09394 0 Loop time of 0.472485 on 1 procs for 375 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.089788136 -515.093940197 -515.093940197 Force two-norm initial, final = 0.981881 3.17179e-05 Force max component initial, final = 0.928426 2.32234e-05 Final line search alpha, max atom move = 1 2.32234e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38151 | 0.38151 | 0.38151 | 0.0 | 80.75 Neigh | 0.034832 | 0.034832 | 0.034832 | 0.0 | 7.37 Comm | 0.014557 | 0.014557 | 0.014557 | 0.0 | 3.08 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.09 Other | | 0.04107 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221479 -515.03331 -515.03331 301.70542 -52.322714 13.734929 943.70404 -515.03331 0 221500 -515.0357 -515.0357 -16.778386 -24.203977 -27.378489 1.2473068 -515.0357 0 221600 -515.03604 -515.03604 -1.1195295 -0.018065086 -5.3524455 2.011922 -515.03604 0 221700 -515.03604 -515.03604 0.15318097 0.015303374 0.05039484 0.3938447 -515.03604 0 221800 -515.03604 -515.03604 0.45176042 0.24473268 -0.091049864 1.2015984 -515.03604 0 221900 -515.03604 -515.03604 -0.17160911 -0.16995845 -0.12195786 -0.22291101 -515.03604 0 222000 -515.03604 -515.03604 -0.0086874983 0.013741898 -0.01075361 -0.029050783 -515.03604 0 222100 -515.03604 -515.03604 -0.0033762139 -0.0044063615 -0.0041608191 -0.0015614613 -515.03604 0 222168 -515.03604 -515.03604 -0.00053446218 -0.00042024359 -0.00030319549 -0.00087994746 -515.03604 0 Loop time of 0.835163 on 1 procs for 689 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 = -515.033310177 -515.036044974 -515.036044974 Force two-norm initial, final = 0.78918 8.26496e-07 Force max component initial, final = 0.748208 6.97643e-07 Final line search alpha, max atom move = 1 6.97643e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70944 | 0.70944 | 0.70944 | 0.0 | 84.95 Neigh | 0.02892 | 0.02892 | 0.02892 | 0.0 | 3.46 Comm | 0.023386 | 0.023386 | 0.023386 | 0.0 | 2.80 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.09 Other | | 0.07251 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 222168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222168 -514.99186 -514.99186 221.91079 -3.5345651 -32.044361 701.31129 -514.99186 0 222200 -514.99326 -514.99326 46.569248 55.792791 110.29723 -26.382279 -514.99326 0 222300 -514.99339 -514.99339 0.65418031 0.49947117 0.60433607 0.85873369 -514.99339 0 222400 -514.99339 -514.99339 1.911356 0.6141028 3.5108016 1.6091636 -514.99339 0 222500 -514.99339 -514.99339 -0.063031447 0.090984545 -0.029436891 -0.250642 -514.99339 0 222600 -514.99339 -514.99339 0.011261024 0.014242951 0.01409964 0.0054404805 -514.99339 0 222668 -514.99339 -514.99339 0.029798452 0.055928517 -0.010187547 0.043654385 -514.99339 0 Loop time of 0.816383 on 1 procs for 500 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 = -514.991859187 -514.993391098 -514.993391098 Force two-norm initial, final = 0.586102 5.82504e-05 Force max component initial, final = 0.55617 4.43622e-05 Final line search alpha, max atom move = 1 4.43622e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64108 | 0.64108 | 0.64108 | 0.0 | 78.53 Neigh | 0.068027 | 0.068027 | 0.068027 | 0.0 | 8.33 Comm | 0.035043 | 0.035043 | 0.035043 | 0.0 | 4.29 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.08 Other | | 0.07149 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 222668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222668 -514.9659 -514.9659 174.43975 64.809962 -23.046841 481.55613 -514.9659 0 222700 -514.96658 -514.96658 3.0390355 -23.371933 75.353272 -42.864232 -514.96658 0 222800 -514.96662 -514.96662 -0.4140603 -3.2075881 -0.74478545 2.7101927 -514.96662 0 222900 -514.96662 -514.96662 -0.25297568 -1.7065739 0.40776943 0.53987745 -514.96662 0 223000 -514.96662 -514.96662 -0.14833705 -1.0149051 0.0011109923 0.56878295 -514.96662 0 223100 -514.96662 -514.96662 -0.0165363 0.081230759 -0.077092247 -0.053747411 -514.96662 0 223200 -514.96662 -514.96662 -0.00054200049 0.0013248955 -0.0011239063 -0.0018269907 -514.96662 0 223300 -514.96662 -514.96662 -4.2424511e-05 -0.00022438146 -4.8004639e-05 0.00014511257 -514.96662 0 223400 -514.96662 -514.96662 -5.2728721e-07 -6.3475845e-07 -5.3243883e-07 -4.1466437e-07 -514.96662 0 223500 -514.96662 -514.96662 1.3067044e-08 9.4664749e-09 2.454754e-08 5.1871186e-09 -514.96662 0 223534 -514.96662 -514.96662 3.8211449e-08 1.9963388e-08 7.2817031e-08 2.1853929e-08 -514.96662 0 Loop time of 1.54656 on 1 procs for 866 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 = -514.965896187 -514.966623534 -514.966623534 Force two-norm initial, final = 0.405617 6.34208e-11 Force max component initial, final = 0.381968 5.77678e-11 Final line search alpha, max atom move = 1 5.77678e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 85.68 Neigh | 0.039701 | 0.039701 | 0.039701 | 0.0 | 2.57 Comm | 0.041115 | 0.041115 | 0.041115 | 0.0 | 2.66 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.06 Other | | 0.1395 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 223534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223534 -514.95357 -514.95357 51.242566 -41.114187 -16.944796 211.78668 -514.95357 0 223600 -514.95371 -514.95371 2.2965454 2.9617807 1.6943533 2.2335023 -514.95371 0 223700 -514.95372 -514.95372 -0.46600385 -0.092241749 0.0032482659 -1.3090181 -514.95372 0 223800 -514.95372 -514.95372 -0.98717255 -0.70907854 -0.85839389 -1.3940452 -514.95372 0 223900 -514.95372 -514.95372 0.077736399 0.3419629 0.27633142 -0.38508512 -514.95372 0 224000 -514.95372 -514.95372 0.0041014722 0.01299845 -0.009558932 0.0088648987 -514.95372 0 224100 -514.95372 -514.95372 0.00013810635 4.6091068e-05 0.00013642639 0.00023180158 -514.95372 0 224110 -514.95372 -514.95372 5.6680871e-06 5.3631238e-05 -7.2400901e-05 3.5773924e-05 -514.95372 0 Loop time of 1.04323 on 1 procs for 576 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 = -514.953571176 -514.95371712 -514.95371712 Force two-norm initial, final = 0.180514 7.78149e-08 Force max component initial, final = 0.168013 5.74395e-08 Final line search alpha, max atom move = 1 5.74395e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84466 | 0.84466 | 0.84466 | 0.0 | 80.97 Neigh | 0.016472 | 0.016472 | 0.016472 | 0.0 | 1.58 Comm | 0.050207 | 0.050207 | 0.050207 | 0.0 | 4.81 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.06 Other | | 0.1312 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 224110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224110 -514.95345 -514.95345 -1.0697053 8.4090664 -10.387603 -1.230579 -514.95345 0 224200 -514.95345 -514.95345 0.00057093732 0.0020105488 0.00010910747 -0.00040684435 -514.95345 0 224300 -514.95345 -514.95345 9.1089812e-06 6.8306132e-06 9.9068948e-06 1.0589436e-05 -514.95345 0 224361 -514.95345 -514.95345 1.0015897e-07 1.2623286e-06 7.2608357e-07 -1.6879353e-06 -514.95345 0 Loop time of 0.333074 on 1 procs for 251 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 = -514.953447598 -514.953447639 -514.953447639 Force two-norm initial, final = 0.0106574 2.18502e-09 Force max component initial, final = 0.00824101 1.33912e-09 Final line search alpha, max atom move = 1 1.33912e-09 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28809 | 0.28809 | 0.28809 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067208 | 0.0067208 | 0.0067208 | 0.0 | 2.02 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.01 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.07 Other | | 0.03798 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 224361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224361 -514.96569 -514.96569 -51.802176 57.322743 -3.7129194 -209.01635 -514.96569 0 224400 -514.96583 -514.96583 -1.9713155 -5.6792269 7.4847512 -7.7194708 -514.96583 0 224500 -514.96583 -514.96583 0.31134564 -1.1189118 1.1869074 0.86604134 -514.96583 0 224600 -514.96583 -514.96583 0.21122775 0.22299158 0.31917235 0.091519317 -514.96583 0 224700 -514.96583 -514.96583 -0.046243755 -0.30995826 0.097186831 0.074040168 -514.96583 0 224741 -514.96583 -514.96583 0.013714555 0.013500131 0.013788851 0.013854683 -514.96583 0 Loop time of 0.566703 on 1 procs for 380 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 = -514.965692225 -514.965834383 -514.965834383 Force two-norm initial, final = 0.180187 2.68004e-05 Force max component initial, final = 0.165823 1.09918e-05 Final line search alpha, max atom move = 1 1.09918e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49317 | 0.49317 | 0.49317 | 0.0 | 87.02 Neigh | 0.010783 | 0.010783 | 0.010783 | 0.0 | 1.90 Comm | 0.011957 | 0.011957 | 0.011957 | 0.0 | 2.11 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.07 Other | | 0.05031 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 224741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224741 -514.99138 -514.99138 -163.62238 -37.322765 3.1472687 -456.69164 -514.99138 0 224800 -514.99205 -514.99205 -25.132787 -20.887707 -37.647819 -16.862836 -514.99205 0 224900 -514.99207 -514.99207 -0.19209952 0.23393962 1.0161889 -1.8264271 -514.99207 0 225000 -514.99207 -514.99207 1.3002428 1.6860866 1.5218965 0.69274542 -514.99207 0 225100 -514.99207 -514.99207 0.14757343 0.038017578 0.7572143 -0.35251158 -514.99207 0 225200 -514.99207 -514.99207 -0.022837078 -0.027797887 -0.011069879 -0.029643468 -514.99207 0 225231 -514.99207 -514.99207 0.0061451891 0.0025232989 0.0081327279 0.0077795404 -514.99207 0 Loop time of 0.57378 on 1 procs for 490 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.99138166 -514.992074215 -514.992074215 Force two-norm initial, final = 0.38215 9.41878e-06 Force max component initial, final = 0.362298 6.45077e-06 Final line search alpha, max atom move = 1 6.45077e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47872 | 0.47872 | 0.47872 | 0.0 | 83.43 Neigh | 0.032106 | 0.032106 | 0.032106 | 0.0 | 5.60 Comm | 0.016232 | 0.016232 | 0.016232 | 0.0 | 2.83 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.09 Other | | 0.04614 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 225231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225231 -515.03283 -515.03283 -209.77496 12.22423 12.881078 -654.4302 -515.03283 0 225300 -515.03425 -515.03425 5.3718428 1.9017618 -0.63109231 14.844859 -515.03425 0 225400 -515.03428 -515.03428 -1.6266906 -1.7468905 -1.2373486 -1.8958327 -515.03428 0 225500 -515.03428 -515.03428 0.68240455 -1.9961295 1.4530285 2.5903146 -515.03428 0 225600 -515.03428 -515.03428 0.17482823 0.1757282 0.20111596 0.14764054 -515.03428 0 225700 -515.03428 -515.03428 -0.003889729 -0.00079771769 -0.0048101932 -0.0060612762 -515.03428 0 225800 -515.03428 -515.03428 -0.00037380839 -0.0028049085 -0.00050077379 0.0021842571 -515.03428 0 225900 -515.03428 -515.03428 -1.6023788e-06 -2.7636535e-07 5.9190391e-06 -1.044981e-05 -515.03428 0 226000 -515.03428 -515.03428 -1.6131786e-08 8.5077132e-08 -7.0122593e-08 -6.3349899e-08 -515.03428 0 226043 -515.03428 -515.03428 1.9859454e-08 2.5376052e-08 9.7115284e-09 2.4490783e-08 -515.03428 0 Loop time of 1.04546 on 1 procs for 812 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 = -515.032827 -515.034283202 -515.034283202 Force two-norm initial, final = 0.546626 3.31292e-11 Force max component initial, final = 0.519091 2.01242e-11 Final line search alpha, max atom move = 1 2.01242e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8875 | 0.8875 | 0.8875 | 0.0 | 84.89 Neigh | 0.038108 | 0.038108 | 0.038108 | 0.0 | 3.65 Comm | 0.025137 | 0.025137 | 0.025137 | 0.0 | 2.40 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.08 Other | | 0.09369 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226043 -515.0893 -515.0893 -286.32105 50.956165 -44.390509 -865.52881 -515.0893 0 226100 -515.0918 -515.0918 -6.7045515 -32.882993 27.464123 -14.694785 -515.0918 0 226200 -515.09187 -515.09187 0.65920401 0.42724803 -0.090782629 1.6411466 -515.09187 0 226300 -515.09188 -515.09188 0.69780842 0.66635006 1.1504538 0.27662136 -515.09188 0 226400 -515.09188 -515.09188 0.16673984 0.12412972 0.1534487 0.2226411 -515.09188 0 226500 -515.09188 -515.09188 0.15366313 0.14480617 -0.13954283 0.45572604 -515.09188 0 226600 -515.09188 -515.09188 0.2227175 0.28996718 0.51504853 -0.13686321 -515.09188 0 226700 -515.09188 -515.09188 0.022988367 0.014783097 0.0057067144 0.048475291 -515.09188 0 226800 -515.09188 -515.09188 0.097178714 0.11233918 0.14372394 0.035473023 -515.09188 0 226900 -515.09188 -515.09188 -4.3169675e-06 -0.00043357938 0.00010411908 0.0003165094 -515.09188 0 227000 -515.09188 -515.09188 1.8201092e-07 -1.9852182e-07 8.4539189e-07 -1.008373e-07 -515.09188 0 227100 -515.09188 -515.09188 3.5994677e-10 -7.3090324e-09 3.3360743e-09 5.0527984e-09 -515.09188 0 227145 -515.09188 -515.09188 -4.9434461e-09 -1.9682175e-08 1.3748216e-09 3.4770152e-09 -515.09188 0 Loop time of 1.45773 on 1 procs for 1102 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 = -515.089299169 -515.091875544 -515.091875544 Force two-norm initial, final = 0.725071 1.63792e-11 Force max component initial, final = 0.686401 1.56043e-11 Final line search alpha, max atom move = 1 1.56043e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 81.45 Neigh | 0.049905 | 0.049905 | 0.049905 | 0.0 | 3.42 Comm | 0.049777 | 0.049777 | 0.049777 | 0.0 | 3.41 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.08 Other | | 0.1694 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227145 -515.15995 -515.15995 -333.29259 98.852941 -53.904263 -1044.8265 -515.15995 0 227200 -515.16362 -515.16362 -101.2871 -120.3595 -118.4579 -65.043884 -515.16362 0 227300 -515.16378 -515.16378 -0.49657833 -0.29724637 -0.60083297 -0.59165566 -515.16378 0 227400 -515.16378 -515.16378 0.55595785 1.3332106 0.74755615 -0.41289317 -515.16378 0 227500 -515.16378 -515.16378 0.030126036 0.093134249 0.058017031 -0.060773173 -515.16378 0 227600 -515.16378 -515.16378 0.17171638 -0.27441863 0.19920614 0.59036163 -515.16378 0 227700 -515.16378 -515.16378 0.13772827 0.1144082 0.14257127 0.15620535 -515.16378 0 227800 -515.16378 -515.16378 0.014825885 -0.0035297635 0.014390867 0.033616551 -515.16378 0 227900 -515.16378 -515.16378 -0.015848327 -0.088185936 -9.708314e-05 0.040738038 -515.16378 0 228000 -515.16378 -515.16378 -0.00024353394 -0.00041933026 -0.00061667683 0.00030540527 -515.16378 0 228100 -515.16378 -515.16378 -3.1913061e-05 5.8456449e-05 -0.00015214191 -2.0537228e-06 -515.16378 0 228167 -515.16378 -515.16378 7.5623063e-06 2.9001454e-05 -3.2106032e-05 2.5791496e-05 -515.16378 0 Loop time of 1.19194 on 1 procs for 1022 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 = -515.15994782 -515.163784135 -515.163784135 Force two-norm initial, final = 0.878088 4.2478e-08 Force max component initial, final = 0.828383 2.54481e-08 Final line search alpha, max atom move = 1 2.54481e-08 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0247 | 1.0247 | 1.0247 | 0.0 | 85.97 Neigh | 0.036539 | 0.036539 | 0.036539 | 0.0 | 3.07 Comm | 0.031532 | 0.031532 | 0.031532 | 0.0 | 2.65 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.09 Other | | 0.09788 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 228167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228167 -515.24392 -515.24392 -369.07407 141.164 -48.500428 -1199.8858 -515.24392 0 228200 -515.24859 -515.24859 -46.1918 132.328 -99.616298 -171.28711 -515.24859 0 228300 -515.24909 -515.24909 17.518743 19.800926 31.625299 1.1300054 -515.24909 0 228400 -515.2491 -515.2491 -0.87352083 -2.0148362 0.94904188 -1.5547682 -515.2491 0 228500 -515.2491 -515.2491 -0.059651432 -0.2639645 -0.12261796 0.20762817 -515.2491 0 228600 -515.2491 -515.2491 0.74544713 0.086224472 1.1597977 0.99031923 -515.2491 0 228700 -515.2491 -515.2491 0.13938777 0.027206477 0.17829675 0.21266007 -515.2491 0 228800 -515.2491 -515.2491 0.13963992 0.25649173 0.10268084 0.059747195 -515.2491 0 228900 -515.2491 -515.2491 0.0017634898 -0.0030552103 0.00054335068 0.007802329 -515.2491 0 229000 -515.2491 -515.2491 -1.196644e-05 -1.7427413e-05 1.6566912e-06 -2.0128598e-05 -515.2491 0 229100 -515.2491 -515.2491 -2.7540324e-07 -2.7897331e-07 -2.6290789e-07 -2.8432851e-07 -515.2491 0 229159 -515.2491 -515.2491 8.3194052e-07 6.6235518e-07 4.2870272e-07 1.4047637e-06 -515.2491 0 Loop time of 1.09669 on 1 procs for 992 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.243916953 -515.24910458 -515.24910458 Force two-norm initial, final = 1.01107 1.28129e-09 Force max component initial, final = 0.951038 1.1135e-09 Final line search alpha, max atom move = 1 1.1135e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92601 | 0.92601 | 0.92601 | 0.0 | 84.44 Neigh | 0.042404 | 0.042404 | 0.042404 | 0.0 | 3.87 Comm | 0.031284 | 0.031284 | 0.031284 | 0.0 | 2.85 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.09 Other | | 0.09575 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 229159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229159 -515.33962 -515.33962 -427.97876 153.06477 -40.327804 -1396.6732 -515.33962 0 229200 -515.34587 -515.34587 73.731018 101.02606 82.023051 38.143942 -515.34587 0 229300 -515.34622 -515.34622 -7.1054921 -10.713651 -10.202969 -0.39985614 -515.34622 0 229400 -515.34623 -515.34623 -6.5056485 -6.9652774 -5.3573564 -7.1943116 -515.34623 0 229500 -515.34623 -515.34623 -0.33820854 1.7968545 0.21158299 -3.0230631 -515.34623 0 229600 -515.34623 -515.34623 0.095693569 0.005953584 0.39452436 -0.11339724 -515.34623 0 229656 -515.34623 -515.34623 0.080236714 0.10174627 0.17490848 -0.035944617 -515.34623 0 Loop time of 0.622693 on 1 procs for 497 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.339623718 -515.346229598 -515.346229598 Force two-norm initial, final = 1.17215 0.000169339 Force max component initial, final = 1.10665 0.000138543 Final line search alpha, max atom move = 1 0.000138543 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45888 | 0.45888 | 0.45888 | 0.0 | 73.69 Neigh | 0.094361 | 0.094361 | 0.094361 | 0.0 | 15.15 Comm | 0.020914 | 0.020914 | 0.020914 | 0.0 | 3.36 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.0479 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 200 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229656 -515.44563 -515.44563 -552.42008 25.489106 -67.546704 -1615.2026 -515.44563 0 229700 -515.45401 -515.45401 19.809254 -41.152886 29.955126 70.625521 -515.45401 0 229800 -515.45443 -515.45443 1.8733399 3.4273597 -0.15984757 2.3525076 -515.45443 0 229900 -515.45444 -515.45444 1.7905185 4.0276026 -0.99048149 2.3344343 -515.45444 0 230000 -515.45444 -515.45444 -0.33464613 0.039050563 -0.64848465 -0.3945043 -515.45444 0 230100 -515.45444 -515.45444 0.023771337 0.017067758 0.18905712 -0.13481086 -515.45444 0 230200 -515.45444 -515.45444 0.15882753 0.20865545 -0.0024186259 0.27024577 -515.45444 0 230300 -515.45444 -515.45444 0.0092062332 0.050303637 -0.053041015 0.030356077 -515.45444 0 Loop time of 0.74167 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.445634373 -515.454441066 -515.454441066 Force two-norm initial, final = 1.34511 6.61832e-05 Force max component initial, final = 1.27934 4.19937e-05 Final line search alpha, max atom move = 1 4.19937e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60768 | 0.60768 | 0.60768 | 0.0 | 81.93 Neigh | 0.04762 | 0.04762 | 0.04762 | 0.0 | 6.42 Comm | 0.022272 | 0.022272 | 0.022272 | 0.0 | 3.00 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.06329 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 230300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230300 -515.5625 -515.5625 -646.48587 -9.9693084 -38.441668 -1891.0466 -515.5625 0 230400 -515.5733 -515.5733 33.215616 41.955441 46.933262 10.758144 -515.5733 0 230500 -515.57333 -515.57333 -1.2838232 1.6648574 -2.5582074 -2.9581195 -515.57333 0 230600 -515.57333 -515.57333 0.092710119 0.78480203 0.34515605 -0.85182773 -515.57333 0 230700 -515.57334 -515.57334 -0.39215021 0.19902053 -1.6449011 0.26942994 -515.57334 0 230800 -515.57334 -515.57334 -0.016390558 -0.029544482 -0.0033599517 -0.016267239 -515.57334 0 230900 -515.57334 -515.57334 -0.0054407944 0.0017748818 -0.022890855 0.0047935896 -515.57334 0 231000 -515.57334 -515.57334 -0.00018669741 -0.00046300895 -0.00034406558 0.00024698232 -515.57334 0 231033 -515.57334 -515.57334 3.3109437e-05 -0.0010288647 -0.00057709763 0.0017052907 -515.57334 0 Loop time of 0.820639 on 1 procs for 733 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.562499588 -515.57333512 -515.57333512 Force two-norm initial, final = 1.56184 1.69491e-06 Force max component initial, final = 1.49715 1.35026e-06 Final line search alpha, max atom move = 1 1.35026e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69527 | 0.69527 | 0.69527 | 0.0 | 84.72 Neigh | 0.02811 | 0.02811 | 0.02811 | 0.0 | 3.43 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 2.92 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.07232 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 231033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231033 -515.68513 -515.68513 -606.67696 -5.0432254 3.0252978 -1818.013 -515.68513 0 231100 -515.69516 -515.69516 43.621378 71.046473 31.509882 28.307779 -515.69516 0 231200 -515.69534 -515.69534 -3.0416246 9.3448013 -8.0074422 -10.462233 -515.69534 0 231300 -515.69534 -515.69534 7.5325 13.155341 4.5030562 4.9391029 -515.69534 0 231400 -515.69534 -515.69534 0.23809083 0.85443557 -1.0670119 0.92684883 -515.69534 0 231500 -515.69534 -515.69534 0.023285255 -0.045713409 -0.031648105 0.14721728 -515.69534 0 231600 -515.69534 -515.69534 0.0028837006 0.0038475354 0.0046196966 0.00018386977 -515.69534 0 231700 -515.69534 -515.69534 0.00010856813 0.00016211792 4.1679762e-05 0.0001219067 -515.69534 0 231800 -515.69534 -515.69534 -6.2093889e-07 -6.1094102e-07 -7.1831455e-07 -5.3356111e-07 -515.69534 0 231900 -515.69534 -515.69534 1.8255019e-08 -2.1915774e-08 4.5004719e-08 3.1676112e-08 -515.69534 0 231916 -515.69534 -515.69534 -1.0061103e-08 -2.5166873e-08 -2.1009478e-09 -2.9154882e-09 -515.69534 0 Loop time of 0.963934 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685134196 -515.695342316 -515.695342316 Force two-norm initial, final = 1.50422 2.03048e-11 Force max component initial, final = 1.43861 1.99026e-11 Final line search alpha, max atom move = 1 1.99026e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81146 | 0.81146 | 0.81146 | 0.0 | 84.18 Neigh | 0.039127 | 0.039127 | 0.039127 | 0.0 | 4.06 Comm | 0.027951 | 0.027951 | 0.027951 | 0.0 | 2.90 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.09 Other | | 0.08431 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 231916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231916 -515.80119 -515.80119 -559.97418 -40.305216 5.7558834 -1645.3732 -515.80119 0 232000 -515.80951 -515.80951 52.755981 33.502714 163.19027 -38.425045 -515.80951 0 232100 -515.80963 -515.80963 5.4814825 6.9289203 3.6509795 5.8645477 -515.80963 0 232200 -515.80964 -515.80964 -0.40505369 -1.7296017 0.11623536 0.39820523 -515.80964 0 232300 -515.80964 -515.80964 -0.1298217 -0.13568482 -0.37829892 0.12451863 -515.80964 0 232400 -515.80964 -515.80964 -0.035528688 -0.047521531 -0.021652594 -0.037411939 -515.80964 0 232500 -515.80964 -515.80964 -0.00044302701 6.2447064e-05 -0.001774588 0.00038305991 -515.80964 0 232557 -515.80964 -515.80964 8.0226219e-06 -2.0456149e-07 2.4528849e-06 2.1819542e-05 -515.80964 0 Loop time of 0.731264 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 = -515.801189763 -515.809636718 -515.809636718 Force two-norm initial, final = 1.36399 4.72839e-08 Force max component initial, final = 1.3014 1.72607e-08 Final line search alpha, max atom move = 1 1.72607e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60041 | 0.60041 | 0.60041 | 0.0 | 82.11 Neigh | 0.044593 | 0.044593 | 0.044593 | 0.0 | 6.10 Comm | 0.022117 | 0.022117 | 0.022117 | 0.0 | 3.02 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.10 Other | | 0.06332 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 232557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232557 -515.8979 -515.8979 -453.39583 -108.59686 75.700616 -1327.2912 -515.8979 0 232600 -515.90299 -515.90299 -12.067237 -31.567083 -89.568859 84.934229 -515.90299 0 232700 -515.9034 -515.9034 19.767396 34.018539 16.289934 8.9937166 -515.9034 0 232800 -515.90341 -515.90341 -0.47230895 -10.969985 -0.96108268 10.514141 -515.90341 0 232900 -515.90341 -515.90341 0.20432501 -0.7174371 1.3204624 0.0099497004 -515.90341 0 233000 -515.90341 -515.90341 -0.40313665 -0.75419437 -0.37073459 -0.084480985 -515.90341 0 233100 -515.90341 -515.90341 0.0030753926 0.0053272807 0.0047869196 -0.00088802258 -515.90341 0 233200 -515.90341 -515.90341 5.4914476e-05 0.00013944873 -0.00042529226 0.00045058696 -515.90341 0 233300 -515.90341 -515.90341 -1.1478926e-06 0.00017775088 0.00015648771 -0.00033768227 -515.90341 0 233400 -515.90341 -515.90341 -2.0734193e-09 6.1138606e-08 -3.5992959e-08 -3.1365904e-08 -515.90341 0 233433 -515.90341 -515.90341 -4.5739111e-08 -1.5268738e-08 -6.0636535e-08 -6.1312058e-08 -515.90341 0 Loop time of 0.964204 on 1 procs for 876 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897901387 -515.903407922 -515.903407922 Force two-norm initial, final = 1.10622 7.19904e-11 Force max component initial, final = 1.0494 4.84816e-11 Final line search alpha, max atom move = 1 4.84816e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79003 | 0.79003 | 0.79003 | 0.0 | 81.94 Neigh | 0.061743 | 0.061743 | 0.061743 | 0.0 | 6.40 Comm | 0.028925 | 0.028925 | 0.028925 | 0.0 | 3.00 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.10 Other | | 0.08239 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 233433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233433 -515.9637 -515.9637 -357.65713 -260.5898 100.80702 -913.18862 -515.9637 0 233500 -515.96616 -515.96616 17.325639 80.3739 0.403747 -28.800729 -515.96616 0 233600 -515.96626 -515.96626 1.565129 7.4166612 -0.8291745 -1.8920999 -515.96626 0 233700 -515.96626 -515.96626 0.65542087 0.61222195 0.00084313082 1.3531975 -515.96626 0 233800 -515.96626 -515.96626 0.84079164 1.2909434 0.44982152 0.78161 -515.96626 0 233900 -515.96626 -515.96626 0.059678699 0.058253254 0.025055023 0.09572782 -515.96626 0 233939 -515.96626 -515.96626 0.19176325 0.16430798 0.21526605 0.19571573 -515.96626 0 Loop time of 0.64756 on 1 procs for 506 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 = -515.963699293 -515.966262838 -515.966262838 Force two-norm initial, final = 0.789598 0.000274722 Force max component initial, final = 0.721776 0.000170093 Final line search alpha, max atom move = 1 0.000170093 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52475 | 0.52475 | 0.52475 | 0.0 | 81.03 Neigh | 0.049394 | 0.049394 | 0.049394 | 0.0 | 7.63 Comm | 0.019016 | 0.019016 | 0.019016 | 0.0 | 2.94 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.09 Other | | 0.05371 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 233939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233939 -515.99084 -515.99084 -172.77166 -327.17498 192.44456 -383.58455 -515.99084 0 234000 -515.99128 -515.99128 -1.3985568 -2.4592665 -0.57979169 -1.1566122 -515.99128 0 234100 -515.99129 -515.99129 2.0085941 2.1159864 0.54258826 3.3672076 -515.99129 0 234200 -515.99129 -515.99129 -0.61762805 -0.85114148 -2.0643051 1.0625624 -515.99129 0 234300 -515.99129 -515.99129 1.1539557 1.302142 0.6928234 1.4669018 -515.99129 0 234400 -515.99129 -515.99129 0.006660825 -0.072622918 0.030725363 0.061880031 -515.99129 0 234500 -515.99129 -515.99129 -3.8306752e-05 -5.9087379e-06 -0.00013725467 2.8243152e-05 -515.99129 0 234560 -515.99129 -515.99129 -9.9760885e-08 1.6201994e-05 2.503232e-06 -1.9004509e-05 -515.99129 0 Loop time of 0.6662 on 1 procs for 621 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.990844368 -515.99129309 -515.99129309 Force two-norm initial, final = 0.436999 2.57197e-08 Force max component initial, final = 0.303113 1.50177e-08 Final line search alpha, max atom move = 1 1.50177e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57456 | 0.57456 | 0.57456 | 0.0 | 86.24 Neigh | 0.016053 | 0.016053 | 0.016053 | 0.0 | 2.41 Comm | 0.018088 | 0.018088 | 0.018088 | 0.0 | 2.72 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.10 Other | | 0.05674 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 234560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234560 -515.97816 -515.97816 11.01307 -379.91321 266.28747 146.66495 -515.97816 0 234600 -515.97828 -515.97828 3.4186637 4.7677779 0.83385508 4.6543582 -515.97828 0 234700 -515.97828 -515.97828 -0.096587785 -0.13405215 -0.093059565 -0.062651636 -515.97828 0 234800 -515.97828 -515.97828 -0.034371548 -0.017830509 -0.053784224 -0.031499911 -515.97828 0 234820 -515.97828 -515.97828 -0.038458368 -0.064036433 -0.013174306 -0.038164363 -515.97828 0 Loop time of 0.281348 on 1 procs for 260 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 = -515.978161589 -515.978282287 -515.978282287 Force two-norm initial, final = 0.386883 7.92539e-05 Force max component initial, final = 0.300181 5.06071e-05 Final line search alpha, max atom move = 1 5.06071e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24212 | 0.24212 | 0.24212 | 0.0 | 86.06 Neigh | 0.0076611 | 0.0076611 | 0.0076611 | 0.0 | 2.72 Comm | 0.0076053 | 0.0076053 | 0.0076053 | 0.0 | 2.70 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.09 Other | | 0.02364 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 234820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234820 -515.93297 -515.93297 170.01954 -399.55397 313.08583 596.52676 -515.93297 0 234900 -515.93411 -515.93411 -16.740859 -29.161021 2.7822747 -23.843831 -515.93411 0 235000 -515.93412 -515.93412 0.086874284 1.1199903 0.16456359 -1.0239311 -515.93412 0 235100 -515.93412 -515.93412 0.088071545 -0.21057869 0.12918964 0.34560368 -515.93412 0 235200 -515.93412 -515.93412 0.15023222 0.097988965 -0.080319592 0.43302728 -515.93412 0 235300 -515.93412 -515.93412 -8.1679855e-05 -0.00048470197 -0.00066934319 0.0009090056 -515.93412 0 235376 -515.93412 -515.93412 2.3283848e-06 -4.4678282e-05 4.4570457e-06 4.720639e-05 -515.93412 0 Loop time of 0.660825 on 1 procs for 556 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 = -515.932974818 -515.934117342 -515.934117342 Force two-norm initial, final = 0.639394 5.43717e-08 Force max component initial, final = 0.471338 3.72963e-08 Final line search alpha, max atom move = 1 3.72963e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55906 | 0.55906 | 0.55906 | 0.0 | 84.60 Neigh | 0.030564 | 0.030564 | 0.030564 | 0.0 | 4.63 Comm | 0.017834 | 0.017834 | 0.017834 | 0.0 | 2.70 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.05265 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235376 -515.87088 -515.87088 331.65015 72.625268 16.746526 905.57864 -515.87088 0 235400 -515.87296 -515.87296 -12.344176 -17.912424 -2.749452 -16.370652 -515.87296 0 235500 -515.87322 -515.87322 1.0908192 -0.021646687 2.3557526 0.9383517 -515.87322 0 235600 -515.87322 -515.87322 0.295865 1.152599 0.33674398 -0.60174799 -515.87322 0 235700 -515.87322 -515.87322 0.065028449 0.0082929427 0.17522713 0.011565277 -515.87322 0 235800 -515.87322 -515.87322 0.00093125693 -0.0012751646 0.003677039 0.00039189638 -515.87322 0 235900 -515.87322 -515.87322 2.9576812e-06 0.000243392 0.00016483073 -0.00039934969 -515.87322 0 235934 -515.87322 -515.87322 7.0093931e-06 7.3068925e-06 6.7888693e-06 6.9324175e-06 -515.87322 0 Loop time of 1.15835 on 1 procs for 558 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 = -515.870875362 -515.873219751 -515.873219751 Force two-norm initial, final = 0.755101 1.06011e-08 Force max component initial, final = 0.715606 5.77538e-09 Final line search alpha, max atom move = 1 5.77538e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0071 | 1.0071 | 1.0071 | 0.0 | 86.94 Neigh | 0.028605 | 0.028605 | 0.028605 | 0.0 | 2.47 Comm | 0.045104 | 0.045104 | 0.045104 | 0.0 | 3.89 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.05 Other | | 0.07684 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 235934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235934 -515.79769 -515.79769 325.99992 -344.30161 278.89738 1043.404 -515.79769 0 236000 -515.80083 -515.80083 -21.070746 -9.971027 -30.451294 -22.789917 -515.80083 0 236100 -515.80088 -515.80088 8.1646759 16.111901 -1.7741324 10.156259 -515.80088 0 236200 -515.80089 -515.80089 0.025371359 -0.11413137 0.13760067 0.052644776 -515.80089 0 236300 -515.80089 -515.80089 0.00077259365 -0.015689529 0.023205263 -0.0051979531 -515.80089 0 236400 -515.80089 -515.80089 9.994453e-07 0.00024007115 -0.0003161557 7.9082884e-05 -515.80089 0 236500 -515.80089 -515.80089 -3.3867677e-07 -4.2493147e-07 -2.2834374e-07 -3.6275511e-07 -515.80089 0 236517 -515.80089 -515.80089 3.6122961e-09 1.4478456e-08 8.4228157e-09 -1.2064384e-08 -515.80089 0 Loop time of 0.871844 on 1 procs for 583 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797690085 -515.800885107 -515.800885107 Force two-norm initial, final = 0.936911 2.36021e-11 Force max component initial, final = 0.824685 1.14482e-11 Final line search alpha, max atom move = 1 1.14482e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72593 | 0.72593 | 0.72593 | 0.0 | 83.26 Neigh | 0.066172 | 0.066172 | 0.066172 | 0.0 | 7.59 Comm | 0.03 | 0.03 | 0.03 | 0.0 | 3.44 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.06 Other | | 0.04907 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 236517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236517 -515.71922 -515.71922 388.61879 -281.75679 272.68822 1174.925 -515.71922 0 236600 -515.72308 -515.72308 28.72738 38.311984 15.171288 32.698869 -515.72308 0 236700 -515.72313 -515.72313 4.8192425 7.9555109 0.83771154 5.664505 -515.72313 0 236800 -515.72313 -515.72313 -0.073443163 -0.060747545 -0.56311045 0.4035285 -515.72313 0 236900 -515.72313 -515.72313 0.25289685 0.34756229 0.24136524 0.16976302 -515.72313 0 236909 -515.72313 -515.72313 -0.2232963 -0.34070811 -0.12634624 -0.20283455 -515.72313 0 Loop time of 0.757698 on 1 procs for 392 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 = -515.719218335 -515.723134785 -515.723134785 Force two-norm initial, final = 1.02502 0.000336967 Force max component initial, final = 0.92883 0.000269456 Final line search alpha, max atom move = 1 0.000269456 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61443 | 0.61443 | 0.61443 | 0.0 | 81.09 Neigh | 0.044027 | 0.044027 | 0.044027 | 0.0 | 5.81 Comm | 0.029498 | 0.029498 | 0.029498 | 0.0 | 3.89 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.06 Other | | 0.06924 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 236909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236909 -515.64519 -515.64519 416.23006 -187.27119 251.6082 1184.3532 -515.64519 0 237000 -515.64904 -515.64904 -16.616214 -16.370652 -13.193656 -20.284334 -515.64904 0 237100 -515.64908 -515.64908 0.03674844 0.031111419 -0.23769815 0.31683205 -515.64908 0 237200 -515.64908 -515.64908 -0.031908185 0.16354123 -0.3279301 0.068664312 -515.64908 0 237300 -515.64908 -515.64908 -0.025863281 -0.026106398 0.045637102 -0.097120547 -515.64908 0 237400 -515.64908 -515.64908 4.6884054e-06 8.0468942e-05 -5.3619308e-05 -1.2784418e-05 -515.64908 0 237500 -515.64908 -515.64908 1.1473327e-05 1.376331e-05 2.0266365e-05 3.9030413e-07 -515.64908 0 237600 -515.64908 -515.64908 -3.4255565e-08 -5.2186838e-08 -5.4243937e-08 3.6640806e-09 -515.64908 0 237649 -515.64908 -515.64908 -6.9263068e-09 5.696339e-09 -1.0137781e-08 -1.6337478e-08 -515.64908 0 Loop time of 0.810534 on 1 procs for 740 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 = -515.645194654 -515.649079421 -515.649079421 Force two-norm initial, final = 1.014 1.65195e-11 Force max component initial, final = 0.936519 1.29179e-11 Final line search alpha, max atom move = 1 1.29179e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66927 | 0.66927 | 0.66927 | 0.0 | 82.57 Neigh | 0.051151 | 0.051151 | 0.051151 | 0.0 | 6.31 Comm | 0.029388 | 0.029388 | 0.029388 | 0.0 | 3.63 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.08 Other | | 0.05995 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 237649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237649 -515.58217 -515.58217 411.65945 -84.505145 219.5671 1099.9164 -515.58217 0 237700 -515.5853 -515.5853 43.535041 91.337696 -13.266003 52.533431 -515.5853 0 237800 -515.58543 -515.58543 2.1417284 2.8142092 2.3440743 1.2669016 -515.58543 0 237900 -515.58543 -515.58543 -0.2464479 0.084289066 0.67636102 -1.4999938 -515.58543 0 238000 -515.58543 -515.58543 0.33550426 0.6099521 0.30330942 0.093251255 -515.58543 0 238100 -515.58543 -515.58543 0.085308511 0.17094033 0.34311583 -0.25813062 -515.58543 0 238200 -515.58543 -515.58543 0.0037288567 0.0040363994 0.0045203977 0.0026297731 -515.58543 0 238300 -515.58543 -515.58543 4.2016624e-05 3.5812712e-05 3.7784539e-05 5.2452621e-05 -515.58543 0 238373 -515.58543 -515.58543 1.165778e-07 -1.1454604e-06 -1.7814042e-06 3.276598e-06 -515.58543 0 Loop time of 0.878725 on 1 procs for 724 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 = -515.582166812 -515.585430905 -515.585430905 Force two-norm initial, final = 0.930015 3.14156e-09 Force max component initial, final = 0.869991 2.59155e-09 Final line search alpha, max atom move = 1 2.59155e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76199 | 0.76199 | 0.76199 | 0.0 | 86.72 Neigh | 0.03414 | 0.03414 | 0.03414 | 0.0 | 3.89 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 2.39 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.08 Other | | 0.06078 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 238373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238373 -515.53227 -515.53227 318.50993 -117.18102 158.61976 914.09106 -515.53227 0 238400 -515.53429 -515.53429 1.4148033 -23.914347 -19.255778 47.414535 -515.53429 0 238500 -515.53446 -515.53446 1.4282211 1.6163245 3.9206144 -1.2522757 -515.53446 0 238600 -515.53446 -515.53446 0.67001153 1.2961836 -1.6082821 2.3221331 -515.53446 0 238700 -515.53446 -515.53446 0.25335257 0.14556674 0.12342034 0.49107064 -515.53446 0 238800 -515.53446 -515.53446 0.00046134185 0.0013175877 -0.00049869809 0.00056513595 -515.53446 0 238832 -515.53446 -515.53446 0.00015823839 -0.00013507773 0.00062836387 -1.8570964e-05 -515.53446 0 Loop time of 0.453211 on 1 procs for 459 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.532270636 -515.534462438 -515.534462438 Force two-norm initial, final = 0.770974 5.10198e-07 Force max component initial, final = 0.723208 4.97254e-07 Final line search alpha, max atom move = 1 4.97254e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38795 | 0.38795 | 0.38795 | 0.0 | 85.60 Neigh | 0.015179 | 0.015179 | 0.015179 | 0.0 | 3.35 Comm | 0.012386 | 0.012386 | 0.012386 | 0.0 | 2.73 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.10 Other | | 0.03717 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 238832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238832 -515.49644 -515.49644 284.19163 -7.2029995 121.48919 738.2887 -515.49644 0 238900 -515.49777 -515.49777 -0.057619077 -20.851811 34.719696 -14.040742 -515.49777 0 239000 -515.49781 -515.49781 -0.48711631 -0.50453995 -0.11810505 -0.83870395 -515.49781 0 239100 -515.49781 -515.49781 -0.28616279 -0.88475923 -0.23718165 0.26345251 -515.49781 0 239200 -515.49781 -515.49781 -0.072626592 -0.33695875 0.3226002 -0.20352123 -515.49781 0 239300 -515.49781 -515.49781 -0.0080738611 -0.022427333 -0.0066201742 0.0048259236 -515.49781 0 239400 -515.49781 -515.49781 -0.00077096319 -0.00077377447 -0.00091733391 -0.00062178119 -515.49781 0 239500 -515.49781 -515.49781 -3.0948044e-05 -5.3277542e-05 -1.6466131e-05 -2.3100458e-05 -515.49781 0 239600 -515.49781 -515.49781 -6.6107459e-09 -2.1582315e-08 5.1148524e-08 -4.9398447e-08 -515.49781 0 239700 -515.49781 -515.49781 -1.7187469e-08 -7.8385188e-09 -2.175465e-08 -2.1969236e-08 -515.49781 0 239724 -515.49781 -515.49781 4.4642384e-09 5.2065124e-09 4.095315e-09 4.0908878e-09 -515.49781 0 Loop time of 1.00054 on 1 procs for 892 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 = -515.496437586 -515.497806574 -515.497806574 Force two-norm initial, final = 0.614978 6.55944e-12 Force max component initial, final = 0.584246 4.12103e-12 Final line search alpha, max atom move = 1 4.12103e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87366 | 0.87366 | 0.87366 | 0.0 | 87.32 Neigh | 0.023015 | 0.023015 | 0.023015 | 0.0 | 2.30 Comm | 0.024971 | 0.024971 | 0.024971 | 0.0 | 2.50 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.09 Other | | 0.07779 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 239724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239724 -515.47602 -515.47602 196.41512 0.22650529 79.31562 509.70323 -515.47602 0 239800 -515.47661 -515.47661 14.093896 -9.5815061 42.98873 8.8744627 -515.47661 0 239900 -515.47663 -515.47663 0.21593541 1.0935514 -0.2750988 -0.17064636 -515.47663 0 240000 -515.47663 -515.47663 0.83129286 1.3193438 -0.24753824 1.422073 -515.47663 0 240100 -515.47663 -515.47663 -0.11386991 -0.00066660486 -0.17919993 -0.16174321 -515.47663 0 240163 -515.47663 -515.47663 0.0027720764 -0.012913269 0.015148724 0.0060807743 -515.47663 0 Loop time of 0.4527 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.47602113 -515.476625442 -515.476625442 Force two-norm initial, final = 0.421262 2.18611e-05 Force max component initial, final = 0.403434 1.19921e-05 Final line search alpha, max atom move = 1 1.19921e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37677 | 0.37677 | 0.37677 | 0.0 | 83.23 Neigh | 0.02464 | 0.02464 | 0.02464 | 0.0 | 5.44 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 2.92 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.09 Other | | 0.03758 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 240163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240163 -515.46892 -515.46892 88.12975 -13.890901 31.196055 247.0841 -515.46892 0 240200 -515.46903 -515.46903 -2.6783858 -6.1622644 -1.0216834 -0.85120948 -515.46903 0 240300 -515.46904 -515.46904 0.98737263 1.2426456 1.9155591 -0.19608678 -515.46904 0 240400 -515.46904 -515.46904 2.2347477 2.8977903 1.951682 1.854771 -515.46904 0 240500 -515.46904 -515.46904 -0.021719008 0.18203064 0.66912656 -0.91631423 -515.46904 0 240600 -515.46904 -515.46904 -0.009717244 -0.0067060057 -0.012383389 -0.010062337 -515.46904 0 240700 -515.46904 -515.46904 -0.00094101334 -0.00093076741 -0.0011721932 -0.00072007944 -515.46904 0 240732 -515.46904 -515.46904 -0.00013133242 -0.00089223458 0.0010332694 -0.0005350321 -515.46904 0 Loop time of 0.878131 on 1 procs for 569 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 = -515.468922594 -515.469039859 -515.469039859 Force two-norm initial, final = 0.201235 1.17451e-06 Force max component initial, final = 0.195596 8.18015e-07 Final line search alpha, max atom move = 1 8.18015e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75358 | 0.75358 | 0.75358 | 0.0 | 85.82 Neigh | 0.013597 | 0.013597 | 0.013597 | 0.0 | 1.55 Comm | 0.016277 | 0.016277 | 0.016277 | 0.0 | 1.85 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.06 Other | | 0.09402 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 240732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240732 -515.47476 -515.47476 -10.002147 47.089955 -20.800897 -56.295501 -515.47476 0 240800 -515.47478 -515.47478 3.0902712 3.4665062 -0.095217821 5.8995252 -515.47478 0 240900 -515.47478 -515.47478 -0.085170529 -0.40184974 0.059775642 0.086562512 -515.47478 0 241000 -515.47478 -515.47478 -0.023877551 0.031705812 -0.070276175 -0.03306229 -515.47478 0 241100 -515.47478 -515.47478 -0.0073981439 -0.0056441438 -0.010982367 -0.0055679207 -515.47478 0 241200 -515.47478 -515.47478 1.3388742e-08 -3.8466368e-07 5.5447443e-07 -1.2964452e-07 -515.47478 0 241283 -515.47478 -515.47478 -3.2086523e-09 2.8405713e-10 1.6305111e-09 -1.1540525e-08 -515.47478 0 Loop time of 0.696347 on 1 procs for 551 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 = -515.474755848 -515.474778398 -515.474778398 Force two-norm initial, final = 0.0653586 1.44612e-11 Force max component initial, final = 0.0445676 9.13638e-12 Final line search alpha, max atom move = 1 9.13638e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6383 | 0.6383 | 0.6383 | 0.0 | 91.66 Neigh | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.18 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 1.96 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.07 Other | | 0.04262 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 241283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241283 -515.493 -515.493 -123.1067 30.005177 -66.060508 -333.26477 -515.493 0 241300 -515.49332 -515.49332 -14.404571 6.4859532 -15.010582 -34.689085 -515.49332 0 241400 -515.49337 -515.49337 2.2962209 5.8649574 5.1446625 -4.1209573 -515.49337 0 241500 -515.49337 -515.49337 -0.13191058 -0.3754135 -0.635505 0.61518675 -515.49337 0 241600 -515.49337 -515.49337 0.043884079 0.025445917 0.20515698 -0.098950656 -515.49337 0 241700 -515.49337 -515.49337 0.0052784524 0.0052577426 0.0056850952 0.0048925195 -515.49337 0 241753 -515.49337 -515.49337 -2.342108e-05 -0.00016871256 0.00014759706 -4.9147736e-05 -515.49337 0 Loop time of 0.603722 on 1 procs for 470 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 = -515.492999834 -515.493368479 -515.493368479 Force two-norm initial, final = 0.283937 1.82439e-07 Force max component initial, final = 0.263833 1.33549e-07 Final line search alpha, max atom move = 1 1.33549e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51181 | 0.51181 | 0.51181 | 0.0 | 84.78 Neigh | 0.011568 | 0.011568 | 0.011568 | 0.0 | 1.92 Comm | 0.013488 | 0.013488 | 0.013488 | 0.0 | 2.23 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.09 Other | | 0.06624 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 241753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241753 -515.52553 -515.52553 -208.28637 14.186103 -101.00856 -538.03666 -515.52553 0 241800 -515.5265 -515.5265 -44.914426 -51.4305 -38.137534 -45.175243 -515.5265 0 241900 -515.52653 -515.52653 -3.1554363 -8.6808975 2.2989203 -3.0843317 -515.52653 0 242000 -515.52653 -515.52653 0.65215108 0.067435524 -0.84624482 2.7352625 -515.52653 0 242100 -515.52653 -515.52653 -0.14137822 -0.6004971 -0.29643142 0.47279386 -515.52653 0 242200 -515.52653 -515.52653 0.011733887 0.023339669 0.024582049 -0.012720058 -515.52653 0 242300 -515.52653 -515.52653 0.014970313 0.001234125 0.0035725851 0.04010423 -515.52653 0 242400 -515.52653 -515.52653 0.00029701219 0.00035339259 0.000329578 0.00020806596 -515.52653 0 242500 -515.52653 -515.52653 2.5991938e-06 5.1188524e-05 -5.0697049e-05 7.3061071e-06 -515.52653 0 242586 -515.52653 -515.52653 2.5417507e-09 -1.0386588e-08 1.1269905e-08 6.7419345e-09 -515.52653 0 Loop time of 0.839145 on 1 procs for 833 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.525533141 -515.52652811 -515.52652811 Force two-norm initial, final = 0.457007 2.29236e-11 Force max component initial, final = 0.425903 8.91969e-12 Final line search alpha, max atom move = 1 8.91969e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73224 | 0.73224 | 0.73224 | 0.0 | 87.26 Neigh | 0.014671 | 0.014671 | 0.014671 | 0.0 | 1.75 Comm | 0.022586 | 0.022586 | 0.022586 | 0.0 | 2.69 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.10 Other | | 0.06865 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242586 -515.57146 -515.57146 -234.0996 114.25123 -130.19268 -686.35735 -515.57146 0 242600 -515.57281 -515.57281 -39.401226 -127.17533 -103.51062 112.48227 -515.57281 0 242700 -515.57312 -515.57312 7.8868057 13.387987 2.0258789 8.2465514 -515.57312 0 242800 -515.57313 -515.57313 1.8352921 0.75907965 1.9312515 2.815545 -515.57313 0 242900 -515.57313 -515.57313 -0.27800777 -0.027561437 -0.66758101 -0.13888087 -515.57313 0 243000 -515.57313 -515.57313 -0.0060125423 0.13162515 0.023486705 -0.17314948 -515.57313 0 243042 -515.57313 -515.57313 -0.029018835 -0.19298684 0.087015669 0.018914664 -515.57313 0 Loop time of 0.468613 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.571457104 -515.573130601 -515.573130601 Force two-norm initial, final = 0.590915 0.000170523 Force max component initial, final = 0.543225 0.000152705 Final line search alpha, max atom move = 1 0.000152705 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38616 | 0.38616 | 0.38616 | 0.0 | 82.40 Neigh | 0.030038 | 0.030038 | 0.030038 | 0.0 | 6.41 Comm | 0.013983 | 0.013983 | 0.013983 | 0.0 | 2.98 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.03789 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 243042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243042 -515.62896 -515.62896 -306.72382 91.220991 -177.53042 -833.86204 -515.62896 0 243100 -515.63145 -515.63145 -8.4654025 -23.10007 -7.2505556 4.9544182 -515.63145 0 243200 -515.6315 -515.6315 -0.82940392 -2.6641962 2.5538959 -2.3779115 -515.6315 0 243300 -515.6315 -515.6315 -0.35559193 -0.3466697 -0.14867306 -0.57143303 -515.6315 0 243400 -515.6315 -515.6315 9.6945422e-05 -0.0080326312 0.0029921808 0.0053312867 -515.6315 0 243420 -515.6315 -515.6315 0.00042127781 0.0016742893 0.002285637 -0.0026960929 -515.6315 0 Loop time of 0.429591 on 1 procs for 378 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.628955977 -515.63150178 -515.63150178 Force two-norm initial, final = 0.716901 4.30182e-06 Force max component initial, final = 0.659847 2.13352e-06 Final line search alpha, max atom move = 1 2.13352e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3484 | 0.3484 | 0.3484 | 0.0 | 81.10 Neigh | 0.031785 | 0.031785 | 0.031785 | 0.0 | 7.40 Comm | 0.012799 | 0.012799 | 0.012799 | 0.0 | 2.98 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.10 Other | | 0.03611 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 243420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243420 -515.69657 -515.69657 -314.05485 161.94894 -204.59038 -899.5231 -515.69657 0 243500 -515.69955 -515.69955 42.223736 70.013136 5.5103933 51.147677 -515.69955 0 243600 -515.69963 -515.69963 6.6369616 -15.568863 32.334739 3.1450081 -515.69963 0 243700 -515.69964 -515.69964 1.3410866 1.1842361 2.4912484 0.34777533 -515.69964 0 243800 -515.69964 -515.69964 0.00084395995 -0.15275721 -0.021332718 0.17662181 -515.69964 0 243900 -515.69964 -515.69964 0.058877662 -0.2011145 0.1210519 0.25669559 -515.69964 0 244000 -515.69964 -515.69964 0.014996714 -0.006523211 0.069637486 -0.018124132 -515.69964 0 244100 -515.69964 -515.69964 0.02867837 0.019695262 0.047210969 0.019128879 -515.69964 0 244200 -515.69964 -515.69964 -3.9810899e-07 3.8791243e-06 2.0203244e-07 -5.2754837e-06 -515.69964 0 244214 -515.69964 -515.69964 7.8948261e-07 3.0767374e-06 1.3412689e-06 -2.0495584e-06 -515.69964 0 Loop time of 0.818494 on 1 procs for 794 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.696574209 -515.699637529 -515.699637529 Force two-norm initial, final = 0.783635 1.39687e-08 Force max component initial, final = 0.711635 3.20023e-09 Final line search alpha, max atom move = 1 3.20023e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67596 | 0.67596 | 0.67596 | 0.0 | 82.59 Neigh | 0.052756 | 0.052756 | 0.052756 | 0.0 | 6.45 Comm | 0.024104 | 0.024104 | 0.024104 | 0.0 | 2.94 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.06478 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 244214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244214 -515.76819 -515.76819 -279.77899 255.35404 -218.34936 -876.34165 -515.76819 0 244300 -515.77118 -515.77118 36.044094 37.013687 52.626472 18.492124 -515.77118 0 244400 -515.77124 -515.77124 1.2939188 -5.6148148 3.1697486 6.3268227 -515.77124 0 244500 -515.77124 -515.77124 -1.9392901 -1.162985 -3.0079787 -1.6469065 -515.77124 0 244600 -515.77124 -515.77124 -0.27405773 -0.3119457 -0.76856958 0.25834207 -515.77124 0 244700 -515.77124 -515.77124 -0.075453197 -0.18225914 0.046992347 -0.091092798 -515.77124 0 244800 -515.77124 -515.77124 -0.022098178 -0.096752817 -0.028132958 0.058591241 -515.77124 0 244900 -515.77124 -515.77124 -0.011000302 -0.01312057 -0.015943435 -0.0039369012 -515.77124 0 244902 -515.77124 -515.77124 -0.020739284 0.029152699 0.0035300327 -0.094900584 -515.77124 0 Loop time of 0.714374 on 1 procs for 688 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.768191088 -515.771240406 -515.771240406 Force two-norm initial, final = 0.78523 8.0298e-05 Force max component initial, final = 0.693125 7.50659e-05 Final line search alpha, max atom move = 1 7.50659e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60049 | 0.60049 | 0.60049 | 0.0 | 84.06 Neigh | 0.033686 | 0.033686 | 0.033686 | 0.0 | 4.72 Comm | 0.020561 | 0.020561 | 0.020561 | 0.0 | 2.88 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.09 Other | | 0.05883 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 244902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244902 -515.83559 -515.83559 -252.54286 301.62574 -224.92632 -834.32802 -515.83559 0 245000 -515.83828 -515.83828 -3.655781 -14.957664 35.714214 -31.723894 -515.83828 0 245100 -515.83835 -515.83835 -0.28810256 -0.30669109 -0.33073581 -0.22688078 -515.83835 0 245200 -515.83835 -515.83835 -0.37438869 -0.50081189 -0.033320465 -0.58903371 -515.83835 0 245300 -515.83835 -515.83835 0.018403853 0.16764914 0.10289975 -0.21533733 -515.83835 0 245378 -515.83835 -515.83835 0.0014462466 0.0011078767 0.0013598066 0.0018710563 -515.83835 0 Loop time of 0.492837 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835586475 -515.838347382 -515.838347382 Force two-norm initial, final = 0.761119 3.55175e-06 Force max component initial, final = 0.659749 1.4797e-06 Final line search alpha, max atom move = 1 1.4797e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39074 | 0.39074 | 0.39074 | 0.0 | 79.28 Neigh | 0.04946 | 0.04946 | 0.04946 | 0.0 | 10.04 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 3.12 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.09 Other | | 0.03677 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 245378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245378 -515.89101 -515.89101 -190.40513 327.08093 -217.53574 -680.76058 -515.89101 0 245400 -515.8925 -515.8925 -44.249742 -50.057016 -54.536319 -28.15589 -515.8925 0 245500 -515.89272 -515.89272 6.2745003 17.790012 10.71975 -9.6862614 -515.89272 0 245600 -515.89273 -515.89273 -0.08178597 1.4665732 2.5173688 -4.2292999 -515.89273 0 245700 -515.89273 -515.89273 -1.8069388 0.66826695 -0.69129628 -5.3977871 -515.89273 0 245800 -515.89273 -515.89273 -1.4533168 -0.89660804 -2.6791337 -0.78420867 -515.89273 0 245900 -515.89273 -515.89273 -0.023765198 0.048434082 -0.089906755 -0.02982292 -515.89273 0 246000 -515.89273 -515.89273 -0.0014388135 -0.0029258385 -0.0010953028 -0.00029529917 -515.89273 0 246052 -515.89273 -515.89273 -0.0012071118 0.00060201448 -0.0039649282 -0.00025842172 -515.89273 0 Loop time of 0.717426 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891006497 -515.892732398 -515.892732398 Force two-norm initial, final = 0.647911 3.27374e-06 Force max component initial, final = 0.538198 3.13442e-06 Final line search alpha, max atom move = 1 3.13442e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57575 | 0.57575 | 0.57575 | 0.0 | 80.25 Neigh | 0.061686 | 0.061686 | 0.061686 | 0.0 | 8.60 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 3.02 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.0575 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 132 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246052 -515.92274 -515.92274 -94.686734 312.87758 -190.44944 -406.48834 -515.92274 0 246100 -515.92323 -515.92323 -19.650519 16.957079 -76.956986 1.0483505 -515.92323 0 246200 -515.92325 -515.92325 -0.61389159 -0.41487602 -0.26335723 -1.1634415 -515.92325 0 246300 -515.92325 -515.92325 -0.74503684 -1.9091246 0.19119381 -0.51717975 -515.92325 0 246400 -515.92325 -515.92325 0.0032318777 -0.002026892 0.012506003 -0.00078347796 -515.92325 0 246500 -515.92325 -515.92325 -3.4315443e-06 -1.8054097e-05 -2.4351706e-05 3.211117e-05 -515.92325 0 246600 -515.92325 -515.92325 2.6104643e-08 -2.8098577e-07 2.6134072e-07 9.7958974e-08 -515.92325 0 246700 -515.92325 -515.92325 -1.6531875e-08 -1.9921808e-08 -3.3971014e-09 -2.6276715e-08 -515.92325 0 Loop time of 0.66827 on 1 procs for 648 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 = -515.922738908 -515.923248634 -515.923248634 Force two-norm initial, final = 0.442947 2.6639e-11 Force max component initial, final = 0.321312 2.07722e-11 Final line search alpha, max atom move = 1 2.07722e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57428 | 0.57428 | 0.57428 | 0.0 | 85.94 Neigh | 0.017205 | 0.017205 | 0.017205 | 0.0 | 2.57 Comm | 0.018265 | 0.018265 | 0.018265 | 0.0 | 2.73 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.05775 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 246700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246700 -515.92022 -515.92022 50.097411 269.22162 -138.67852 19.749125 -515.92022 0 246800 -515.92026 -515.92026 0.026637551 0.020793265 0.025831993 0.033287396 -515.92026 0 246900 -515.92026 -515.92026 1.3010215e-05 -0.00016301309 2.7045378e-06 0.0001993392 -515.92026 0 247000 -515.92026 -515.92026 4.9091571e-06 -3.0346321e-05 4.8954499e-05 -3.8807064e-06 -515.92026 0 247100 -515.92026 -515.92026 -1.7535549e-07 3.6877568e-07 -6.3609017e-07 -2.5875199e-07 -515.92026 0 247176 -515.92026 -515.92026 1.3559029e-09 -5.2342069e-09 3.4018629e-09 5.9000525e-09 -515.92026 0 Loop time of 0.469661 on 1 procs for 476 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.92021944 -515.920258103 -515.920258103 Force two-norm initial, final = 0.241545 2.00779e-11 Force max component initial, final = 0.212793 4.66357e-12 Final line search alpha, max atom move = 1 4.66357e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41334 | 0.41334 | 0.41334 | 0.0 | 88.01 Neigh | 0.0025187 | 0.0025187 | 0.0025187 | 0.0 | 0.54 Comm | 0.012571 | 0.012571 | 0.012571 | 0.0 | 2.68 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.10 Other | | 0.04068 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 247176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247176 -515.87959 -515.87959 229.05593 199.4434 -81.569715 569.29409 -515.87959 0 247200 -515.88066 -515.88066 14.00166 5.3194627 23.518946 13.16657 -515.88066 0 247300 -515.88077 -515.88077 -0.47913772 -0.87242722 0.5793162 -1.1443021 -515.88077 0 247400 -515.88077 -515.88077 2.738982 1.8240963 3.548605 2.8442448 -515.88077 0 247500 -515.88077 -515.88077 -0.26927345 -0.45406829 -1.1990116 0.84525952 -515.88077 0 247600 -515.88077 -515.88077 0.0083350048 -0.0088113773 0.004925481 0.028890911 -515.88077 0 247700 -515.88077 -515.88077 2.3979179e-05 -4.9458039e-06 1.9793398e-05 5.7089943e-05 -515.88077 0 247800 -515.88077 -515.88077 2.3306757e-06 2.9898951e-06 1.3671164e-06 2.6350155e-06 -515.88077 0 247881 -515.88077 -515.88077 1.7796164e-09 2.2410408e-09 -1.2957182e-10 3.2273802e-09 -515.88077 0 Loop time of 0.69512 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.879588736 -515.880770473 -515.880770473 Force two-norm initial, final = 0.509904 1.73334e-11 Force max component initial, final = 0.449984 4.16465e-12 Final line search alpha, max atom move = 1 4.16465e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59721 | 0.59721 | 0.59721 | 0.0 | 85.92 Neigh | 0.018979 | 0.018979 | 0.018979 | 0.0 | 2.73 Comm | 0.019409 | 0.019409 | 0.019409 | 0.0 | 2.79 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.10 Other | | 0.05867 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 247881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247881 -515.80407 -515.80407 338.90427 51.234946 -63.844729 1029.3226 -515.80407 0 247900 -515.80728 -515.80728 -43.799611 -52.190595 -17.703205 -61.505032 -515.80728 0 248000 -515.80773 -515.80773 -0.82327164 -0.21736881 -0.049692533 -2.2027536 -515.80773 0 248100 -515.80773 -515.80773 0.062100631 0.13545234 -0.012163208 0.063012764 -515.80773 0 248200 -515.80773 -515.80773 0.024737948 0.019748101 0.022013954 0.032451789 -515.80773 0 248300 -515.80773 -515.80773 0.00032939242 0.00034456513 0.00034941648 0.00029419566 -515.80773 0 248393 -515.80773 -515.80773 2.0247325e-05 1.8927949e-05 2.0852566e-05 2.0961461e-05 -515.80773 0 Loop time of 0.540087 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.804071657 -515.807731004 -515.807731004 Force two-norm initial, final = 0.867315 2.79022e-08 Force max component initial, final = 0.813723 1.65692e-08 Final line search alpha, max atom move = 1 1.65692e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45093 | 0.45093 | 0.45093 | 0.0 | 83.49 Neigh | 0.029053 | 0.029053 | 0.029053 | 0.0 | 5.38 Comm | 0.015468 | 0.015468 | 0.015468 | 0.0 | 2.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.09 Other | | 0.04401 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248393 -515.70382 -515.70382 421.83221 -38.514201 -55.383922 1359.3948 -515.70382 0 248400 -515.70824 -515.70824 -4.174605 -259.22091 -224.80454 471.50163 -515.70824 0 248500 -515.71012 -515.71012 -7.656087 -5.8985312 -17.508905 0.43917512 -515.71012 0 248600 -515.71013 -515.71013 -1.8822224 -1.6442947 2.0173056 -6.0196782 -515.71013 0 248700 -515.71014 -515.71014 0.66370837 1.794664 -1.0109385 1.2073996 -515.71014 0 248800 -515.71014 -515.71014 0.047481383 0.041208294 -0.027983177 0.12921903 -515.71014 0 248900 -515.71014 -515.71014 0.0002339252 -0.0017872353 0.00089447643 0.0015945345 -515.71014 0 248953 -515.71014 -515.71014 -0.0024481747 -0.0016853859 -0.0034758295 -0.0021833088 -515.71014 0 Loop time of 0.578276 on 1 procs for 560 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703824298 -515.710135573 -515.710135573 Force two-norm initial, final = 1.14414 3.51355e-06 Force max component initial, final = 1.07491 2.74931e-06 Final line search alpha, max atom move = 1 2.74931e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48025 | 0.48025 | 0.48025 | 0.0 | 83.05 Neigh | 0.034111 | 0.034111 | 0.034111 | 0.0 | 5.90 Comm | 0.016836 | 0.016836 | 0.016836 | 0.0 | 2.91 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.09 Other | | 0.04639 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 248953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248953 -515.59116 -515.59116 498.52442 -93.631121 -6.2654446 1595.4698 -515.59116 0 249000 -515.59926 -515.59926 -181.24618 -47.426047 -357.73789 -138.5746 -515.59926 0 249100 -515.59955 -515.59955 4.6846142 3.4308856 -1.3473497 11.970307 -515.59955 0 249200 -515.59955 -515.59955 0.61844904 0.6423323 0.14811198 1.0649028 -515.59955 0 249300 -515.59955 -515.59955 0.081250253 0.016450098 0.16976865 0.057532006 -515.59955 0 249400 -515.59955 -515.59955 0.0376169 -0.016327245 0.04916203 0.080015915 -515.59955 0 249499 -515.59955 -515.59955 -0.035061752 0.015508286 -0.13322752 0.012533973 -515.59955 0 Loop time of 0.577906 on 1 procs for 546 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.591158034 -515.599554246 -515.599554246 Force two-norm initial, final = 1.34119 0.000136214 Force max component initial, final = 1.26198 0.000105417 Final line search alpha, max atom move = 1 0.000105417 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47926 | 0.47926 | 0.47926 | 0.0 | 82.93 Neigh | 0.034375 | 0.034375 | 0.034375 | 0.0 | 5.95 Comm | 0.016773 | 0.016773 | 0.016773 | 0.0 | 2.90 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.10 Other | | 0.04682 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 249499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249499 -515.47751 -515.47751 551.1182 -109.22829 38.896673 1723.6862 -515.47751 0 249500 -515.47795 -515.47795 -452.33008 -564.42423 -506.0407 -286.52532 -515.47795 0 249600 -515.48687 -515.48687 -4.2370624 -5.9192786 -3.6915931 -3.1003156 -515.48687 0 249700 -515.48693 -515.48693 -1.2022432 -1.3599282 1.8303497 -4.0771511 -515.48693 0 249800 -515.48693 -515.48693 -0.022759411 -0.17704936 0.19444054 -0.085669415 -515.48693 0 249900 -515.48693 -515.48693 -0.045768505 -0.038617724 -0.045940817 -0.052746975 -515.48693 0 250000 -515.48693 -515.48693 -4.7520401e-05 4.4418724e-06 3.3039068e-05 -0.00018004214 -515.48693 0 250100 -515.48693 -515.48693 -1.2479888e-07 -7.4269762e-08 -1.5812e-07 -1.4200686e-07 -515.48693 0 250135 -515.48693 -515.48693 8.4761657e-09 1.3441345e-08 2.8111376e-09 9.1760144e-09 -515.48693 0 Loop time of 0.666352 on 1 procs for 636 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.477506283 -515.486931238 -515.486931238 Force two-norm initial, final = 1.44542 1.79081e-11 Force max component initial, final = 1.36391 1.0642e-11 Final line search alpha, max atom move = 1 1.0642e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55103 | 0.55103 | 0.55103 | 0.0 | 82.69 Neigh | 0.041227 | 0.041227 | 0.041227 | 0.0 | 6.19 Comm | 0.019338 | 0.019338 | 0.019338 | 0.0 | 2.90 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.09 Other | | 0.05397 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 250135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250135 -515.37168 -515.37168 568.81664 -89.456353 72.761716 1723.1445 -515.37168 0 250200 -515.38038 -515.38038 80.050702 51.024877 134.46438 54.662845 -515.38038 0 250300 -515.38052 -515.38052 -0.84720026 -1.441275 -0.58087149 -0.51945433 -515.38052 0 250400 -515.38052 -515.38052 -1.507676 2.3257713 -5.6834487 -1.1653506 -515.38052 0 250500 -515.38052 -515.38052 -1.2537583 -2.9219565 0.35798846 -1.1973068 -515.38052 0 250600 -515.38052 -515.38052 -0.090094986 -0.16065693 -0.13353545 0.023907418 -515.38052 0 250603 -515.38052 -515.38052 0.016854786 0.036437307 0.026606958 -0.012479909 -515.38052 0 Loop time of 0.472928 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.371680295 -515.380521175 -515.380521175 Force two-norm initial, final = 1.44165 5.13643e-05 Force max component initial, final = 1.36407 2.88598e-05 Final line search alpha, max atom move = 1 2.88598e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38898 | 0.38898 | 0.38898 | 0.0 | 82.25 Neigh | 0.032134 | 0.032134 | 0.032134 | 0.0 | 6.79 Comm | 0.013986 | 0.013986 | 0.013986 | 0.0 | 2.96 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.09 Other | | 0.03729 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 250603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250603 -515.27727 -515.27727 486.6045 -121.20269 53.326964 1527.6892 -515.27727 0 250700 -515.28432 -515.28432 -13.555131 76.044459 -82.816724 -33.893127 -515.28432 0 250800 -515.2844 -515.2844 10.004241 16.578688 6.0786947 7.3553396 -515.2844 0 250900 -515.2844 -515.2844 0.040523678 0.034538075 -0.059318443 0.1463514 -515.2844 0 251000 -515.2844 -515.2844 -0.011911833 -0.0017950014 0.042000321 -0.07594082 -515.2844 0 251100 -515.2844 -515.2844 0.0002903723 -0.00036442636 0.00058571165 0.0006498316 -515.2844 0 251113 -515.2844 -515.2844 2.6648098e-06 0.00057091375 0.00162496 -0.0021878794 -515.2844 0 Loop time of 0.529563 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.277265634 -515.284401733 -515.284401733 Force two-norm initial, final = 1.28263 2.21628e-06 Force max component initial, final = 1.20986 1.73256e-06 Final line search alpha, max atom move = 1 1.73256e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42454 | 0.42454 | 0.42454 | 0.0 | 80.17 Neigh | 0.047396 | 0.047396 | 0.047396 | 0.0 | 8.95 Comm | 0.016329 | 0.016329 | 0.016329 | 0.0 | 3.08 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.04072 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251113 -515.19388 -515.19388 412.41519 -150.26084 40.85802 1346.6484 -515.19388 0 251200 -515.19932 -515.19932 13.703395 -1.5475714 -31.583727 74.241484 -515.19932 0 251300 -515.19941 -515.19941 -4.5908512 -3.5341319 -5.3868349 -4.8515868 -515.19941 0 251400 -515.19941 -515.19941 -0.64204311 -2.233225 -1.1721386 1.4792342 -515.19941 0 251500 -515.19941 -515.19941 0.047915129 0.091207973 -0.08213972 0.13467713 -515.19941 0 251600 -515.19941 -515.19941 -0.00060122607 -0.0012760683 -0.00058891353 6.130367e-05 -515.19941 0 251700 -515.19941 -515.19941 -0.00012655436 -0.00029968962 -0.0001659196 8.5946149e-05 -515.19941 0 251800 -515.19941 -515.19941 -2.3043417e-05 -1.6921099e-05 -4.4109346e-05 -8.0998052e-06 -515.19941 0 251900 -515.19941 -515.19941 -3.661767e-09 -7.9827742e-08 -1.2473234e-08 8.1315675e-08 -515.19941 0 251936 -515.19941 -515.19941 -3.0320166e-08 -2.9580215e-08 -5.1093551e-08 -1.0286731e-08 -515.19941 0 Loop time of 0.804479 on 1 procs for 823 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.193884548 -515.199408358 -515.199408358 Force two-norm initial, final = 1.13272 4.83105e-11 Force max component initial, final = 1.06687 4.0491e-11 Final line search alpha, max atom move = 1 4.0491e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67367 | 0.67367 | 0.67367 | 0.0 | 83.74 Neigh | 0.042844 | 0.042844 | 0.042844 | 0.0 | 5.33 Comm | 0.02332 | 0.02332 | 0.02332 | 0.0 | 2.90 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.10 Other | | 0.06371 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 251936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251936 -515.12325 -515.12325 343.52558 -122.28522 13.14471 1139.7172 -515.12325 0 252000 -515.12719 -515.12719 -2.8522741 20.545133 -33.432498 4.3305421 -515.12719 0 252100 -515.12724 -515.12724 -1.2345992 -2.3987726 -0.50444844 -0.80057654 -515.12724 0 252200 -515.12724 -515.12724 0.23960998 0.15010124 0.22194343 0.34678525 -515.12724 0 252300 -515.12724 -515.12724 -0.53282196 -0.46874091 -0.70674564 -0.42297932 -515.12724 0 252400 -515.12724 -515.12724 -0.011086938 -0.0068821231 -0.012819749 -0.013558943 -515.12724 0 252434 -515.12724 -515.12724 -0.019844897 -0.0045845769 -0.048246417 -0.0067036962 -515.12724 0 Loop time of 0.508071 on 1 procs for 498 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.123254302 -515.127240164 -515.127240164 Force two-norm initial, final = 0.95743 3.96679e-05 Force max component initial, final = 0.903228 3.8246e-05 Final line search alpha, max atom move = 1 3.8246e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42354 | 0.42354 | 0.42354 | 0.0 | 83.36 Neigh | 0.027454 | 0.027454 | 0.027454 | 0.0 | 5.40 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 2.94 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.09 Other | | 0.04162 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 252434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252434 -515.06701 -515.06701 265.98115 -83.780436 -27.834694 909.55858 -515.06701 0 252500 -515.06952 -515.06952 17.317624 16.601029 16.932826 18.419016 -515.06952 0 252600 -515.06956 -515.06956 -2.020222 -2.4071012 0.37863158 -4.0321964 -515.06956 0 252700 -515.06956 -515.06956 -0.39714903 -0.14619255 -0.95341744 -0.091837115 -515.06956 0 252800 -515.06956 -515.06956 0.038602831 0.025014114 0.085059253 0.0057351274 -515.06956 0 252900 -515.06956 -515.06956 0.084167161 0.086122396 0.13534953 0.031029557 -515.06956 0 253000 -515.06956 -515.06956 0.02380175 0.069113661 0.018364821 -0.016073231 -515.06956 0 253100 -515.06956 -515.06956 0.010794147 -0.0068597381 -0.016920845 0.056163024 -515.06956 0 253200 -515.06956 -515.06956 0.00034640868 6.6322029e-05 0.00061734951 0.00035555449 -515.06956 0 253300 -515.06956 -515.06956 -1.1332113e-07 -3.259086e-08 -4.5815952e-08 -2.6155657e-07 -515.06956 0 253339 -515.06956 -515.06956 5.6652296e-07 1.3894465e-06 -9.5345586e-08 4.0546795e-07 -515.06956 0 Loop time of 0.856138 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 = -515.067005836 -515.069564468 -515.069564468 Force two-norm initial, final = 0.763109 1.1545e-09 Force max component initial, final = 0.721033 1.10174e-09 Final line search alpha, max atom move = 1 1.10174e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74134 | 0.74134 | 0.74134 | 0.0 | 86.59 Neigh | 0.020455 | 0.020455 | 0.020455 | 0.0 | 2.39 Comm | 0.023323 | 0.023323 | 0.023323 | 0.0 | 2.72 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.09 Other | | 0.07006 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253339 -515.02574 -515.02574 224.40483 -2.9761614 -21.162503 697.35317 -515.02574 0 253400 -515.02723 -515.02723 3.3242031 -24.220378 -6.9699499 41.162937 -515.02723 0 253500 -515.02726 -515.02726 -1.7460884 -0.39668889 -4.6172452 -0.22433095 -515.02726 0 253600 -515.02726 -515.02726 -0.0053333135 0.092599085 0.088950752 -0.19754978 -515.02726 0 253700 -515.02726 -515.02726 0.043402616 0.045475873 0.028590376 0.056141598 -515.02726 0 253778 -515.02726 -515.02726 -0.0019804692 0.0003893267 -0.00090314258 -0.0054275918 -515.02726 0 Loop time of 0.43145 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 = -515.025739937 -515.027256666 -515.027256666 Force two-norm initial, final = 0.582637 7.46707e-06 Force max component initial, final = 0.552939 4.30353e-06 Final line search alpha, max atom move = 1 4.30353e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35058 | 0.35058 | 0.35058 | 0.0 | 81.26 Neigh | 0.035188 | 0.035188 | 0.035188 | 0.0 | 8.16 Comm | 0.012899 | 0.012899 | 0.012899 | 0.0 | 2.99 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.09 Other | | 0.03233 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253778 -515.00004 -515.00004 175.32347 64.282526 -15.830114 477.51799 -515.00004 0 253800 -515.00069 -515.00069 -11.331159 -7.8211972 -0.15264004 -26.019641 -515.00069 0 253900 -515.00075 -515.00075 -6.1434244 -9.7304138 -9.4443697 0.74451031 -515.00075 0 254000 -515.00075 -515.00075 0.89429273 0.55096058 -1.8446018 3.9765194 -515.00075 0 254068 -515.00075 -515.00075 0.044184875 0.087934675 0.19049355 -0.1458736 -515.00075 0 Loop time of 0.284649 on 1 procs for 290 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.000035192 -515.000751138 -515.000751138 Force two-norm initial, final = 0.402126 0.000217746 Force max component initial, final = 0.378701 0.000151098 Final line search alpha, max atom move = 1 0.000151098 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23071 | 0.23071 | 0.23071 | 0.0 | 81.05 Neigh | 0.023662 | 0.023662 | 0.023662 | 0.0 | 8.31 Comm | 0.008534 | 0.008534 | 0.008534 | 0.0 | 3.00 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.09 Other | | 0.02144 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 254068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254068 -514.98792 -514.98792 51.32174 -40.335837 -13.4046 207.70566 -514.98792 0 254100 -514.98805 -514.98805 -10.669685 -15.659465 -7.4182531 -8.9313362 -514.98805 0 254200 -514.98806 -514.98806 2.3229599 0.82903625 -0.49746879 6.6373123 -514.98806 0 254300 -514.98806 -514.98806 -0.39976859 -1.7855308 1.2954791 -0.70925407 -514.98806 0 254400 -514.98806 -514.98806 0.077567621 -0.13745041 -0.052813822 0.4229671 -514.98806 0 254500 -514.98806 -514.98806 0.0045797103 0.015893041 0.0018308094 -0.0039847197 -514.98806 0 254600 -514.98806 -514.98806 0.0009700772 -0.0017067375 0.0029353647 0.0016816043 -514.98806 0 254669 -514.98806 -514.98806 -0.00010525116 -0.00041459256 0.0003256014 -0.00022676232 -514.98806 0 Loop time of 0.600387 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.987920562 -514.988061249 -514.988061249 Force two-norm initial, final = 0.176964 5.92147e-07 Force max component initial, final = 0.164747 3.28865e-07 Final line search alpha, max atom move = 1 3.28865e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52091 | 0.52091 | 0.52091 | 0.0 | 86.76 Neigh | 0.011485 | 0.011485 | 0.011485 | 0.0 | 1.91 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 2.74 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.09 Other | | 0.05085 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 254669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254669 -514.988 -514.988 -2.558986 9.1865081 -10.49329 -6.3701764 -514.988 0 254700 -514.988 -514.988 0.21453465 0.28059496 0.26910623 0.093902773 -514.988 0 254800 -514.988 -514.988 0.0038931666 0.017799968 0.0025382901 -0.0086587582 -514.988 0 254900 -514.988 -514.988 0.0076757997 0.0064473862 0.015395496 0.0011845166 -514.988 0 255000 -514.988 -514.988 0.0010064961 5.7319319e-05 0.0018945236 0.0010676454 -514.988 0 255100 -514.988 -514.988 -4.5573647e-07 -2.235981e-06 1.5010565e-06 -6.3228482e-07 -514.988 0 255184 -514.988 -514.988 1.0101834e-08 1.3434568e-08 1.6080352e-08 7.9058092e-10 -514.988 0 Loop time of 0.44013 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.98800225 -514.988002351 -514.988002351 Force two-norm initial, final = 0.0121885 2.04654e-11 Force max component initial, final = 0.00832343 1.27552e-11 Final line search alpha, max atom move = 1 1.27552e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39181 | 0.39181 | 0.39181 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011604 | 0.011604 | 0.011604 | 0.0 | 2.64 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.09 Other | | 0.03621 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 255184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255184 -515.00045 -515.00045 -54.73056 58.26106 -7.1179349 -215.33481 -515.00045 0 255200 -515.00057 -515.00057 -6.5148757 -15.124136 -27.646985 23.226493 -515.00057 0 255300 -515.0006 -515.0006 0.21648321 -0.44258076 0.080303806 1.0117266 -515.0006 0 255400 -515.0006 -515.0006 -0.6291445 -0.36495573 -0.89185731 -0.63062046 -515.0006 0 255500 -515.0006 -515.0006 -0.0055274099 -0.0057066457 -0.0058648637 -0.0050107204 -515.0006 0 255600 -515.0006 -515.0006 0.00020129395 0.0002065987 0.00020558791 0.00019169526 -515.0006 0 255700 -515.0006 -515.0006 1.6695241e-08 1.3320445e-08 2.6826069e-08 9.9392092e-09 -515.0006 0 255733 -515.0006 -515.0006 -3.4808161e-09 -2.4443863e-08 -1.7357807e-08 3.1359222e-08 -515.0006 0 Loop time of 0.494468 on 1 procs for 549 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.000445127 -515.000595194 -515.000595194 Force two-norm initial, final = 0.185501 3.73805e-11 Force max component initial, final = 0.170806 2.4875e-11 Final line search alpha, max atom move = 1 2.4875e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42825 | 0.42825 | 0.42825 | 0.0 | 86.61 Neigh | 0.012018 | 0.012018 | 0.012018 | 0.0 | 2.43 Comm | 0.0136 | 0.0136 | 0.0136 | 0.0 | 2.75 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.09 Other | | 0.04002 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 255733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255733 -515.02639 -515.02639 -170.55807 -42.189665 -4.1378933 -465.34664 -515.02639 0 255800 -515.02709 -515.02709 -1.9934673 -42.656853 28.083343 8.5931086 -515.02709 0 255900 -515.02711 -515.02711 -6.2986428 -6.4924209 -4.9435942 -7.4599132 -515.02711 0 256000 -515.02711 -515.02711 0.4604362 1.1226286 -0.045892441 0.3045725 -515.02711 0 256100 -515.02711 -515.02711 -0.38036184 0.0016539002 -1.0358571 -0.1068823 -515.02711 0 256200 -515.02711 -515.02711 -0.0015548029 -0.0020099872 0.0076720676 -0.010326489 -515.02711 0 256300 -515.02711 -515.02711 -1.552421e-05 6.3789637e-05 3.1213851e-06 -0.00011348365 -515.02711 0 256400 -515.02711 -515.02711 -1.733138e-07 5.6478483e-08 -3.3235646e-07 -2.4406342e-07 -515.02711 0 256500 -515.02711 -515.02711 -1.3670537e-09 -2.2543774e-08 1.5994752e-08 2.4478605e-09 -515.02711 0 256530 -515.02711 -515.02711 1.2440879e-08 8.9340338e-09 1.4905465e-08 1.3483138e-08 -515.02711 0 Loop time of 0.700921 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.026393421 -515.027109356 -515.027109356 Force two-norm initial, final = 0.389643 2.16231e-11 Force max component initial, final = 0.369099 1.18207e-11 Final line search alpha, max atom move = 1 1.18207e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60024 | 0.60024 | 0.60024 | 0.0 | 85.64 Neigh | 0.02492 | 0.02492 | 0.02492 | 0.0 | 3.56 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 2.79 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.09 Other | | 0.05541 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 256530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256530 -515.06804 -515.06804 -214.88215 14.278088 2.2336965 -661.15822 -515.06804 0 256600 -515.06948 -515.06948 -19.474964 -5.5280164 -33.2638 -19.633077 -515.06948 0 256700 -515.06952 -515.06952 -1.1242447 -1.7494881 0.92674926 -2.5499954 -515.06952 0 256800 -515.06952 -515.06952 -1.2407858 -0.9379746 0.074163796 -2.8585466 -515.06952 0 256900 -515.06952 -515.06952 -0.82776808 -0.61296844 -0.83391426 -1.0364215 -515.06952 0 257000 -515.06952 -515.06952 -0.008571482 -0.013180023 -0.0035979466 -0.0089364766 -515.06952 0 257029 -515.06952 -515.06952 0.0031318381 -0.007267309 1.3539996e-05 0.016649283 -515.06952 0 Loop time of 0.462721 on 1 procs for 499 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.068039898 -515.069520823 -515.069520823 Force two-norm initial, final = 0.552192 1.93215e-05 Force max component initial, final = 0.524335 1.3204e-05 Final line search alpha, max atom move = 1 1.3204e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37727 | 0.37727 | 0.37727 | 0.0 | 81.53 Neigh | 0.035656 | 0.035656 | 0.035656 | 0.0 | 7.71 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 3.02 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.09 Other | | 0.03532 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 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 : 257029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257029 -515.12497 -515.12497 -245.46703 91.892421 10.287534 -838.58105 -515.12497 0 257100 -515.12738 -515.12738 -2.1703234 1.3763806 1.6581561 -9.545507 -515.12738 0 257200 -515.12741 -515.12741 0.87158343 4.4854469 0.51000388 -2.3807004 -515.12741 0 257300 -515.12741 -515.12741 0.11742068 0.92752242 -0.90461555 0.32935516 -515.12741 0 257400 -515.12741 -515.12741 0.020216794 -0.296983 -0.012843308 0.37047669 -515.12741 0 257500 -515.12741 -515.12741 0.00020022118 -0.00039915312 0.0037111515 -0.0027113349 -515.12741 0 257600 -515.12741 -515.12741 1.8430862e-05 2.0595233e-05 4.8665588e-06 2.9830795e-05 -515.12741 0 257649 -515.12741 -515.12741 -1.7325685e-07 -6.4589724e-07 -1.0722808e-07 2.3335476e-07 -515.12741 0 Loop time of 0.559602 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.124967551 -515.127411154 -515.127411154 Force two-norm initial, final = 0.704682 1.23302e-09 Force max component initial, final = 0.664912 5.11993e-10 Final line search alpha, max atom move = 1 5.11993e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47457 | 0.47457 | 0.47457 | 0.0 | 84.80 Neigh | 0.024544 | 0.024544 | 0.024544 | 0.0 | 4.39 Comm | 0.015822 | 0.015822 | 0.015822 | 0.0 | 2.83 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.09 Other | | 0.04406 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257649 -515.19614 -515.19614 -321.44423 115.92978 -46.507649 -1033.7548 -515.19614 0 257700 -515.19977 -515.19977 -13.672832 6.8273739 -10.696532 -37.149337 -515.19977 0 257800 -515.19991 -515.19991 0.32780699 4.44831 -5.9915911 2.5267021 -515.19991 0 257900 -515.19991 -515.19991 0.56076245 0.19688162 0.96402504 0.5213807 -515.19991 0 258000 -515.19991 -515.19991 0.31669686 0.50870812 0.055376816 0.38600565 -515.19991 0 258100 -515.19991 -515.19991 -0.06610453 -0.1279367 -0.0066722312 -0.063704659 -515.19991 0 258151 -515.19991 -515.19991 0.0097408031 0.011284726 0.0023918509 0.015545832 -515.19991 0 Loop time of 0.458058 on 1 procs for 502 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.196140764 -515.199908976 -515.199908976 Force two-norm initial, final = 0.870177 1.90111e-05 Force max component initial, final = 0.819477 1.23241e-05 Final line search alpha, max atom move = 1 1.23241e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37396 | 0.37396 | 0.37396 | 0.0 | 81.64 Neigh | 0.035657 | 0.035657 | 0.035657 | 0.0 | 7.78 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 2.98 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.08 Other | | 0.0343 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 258151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258151 -515.28024 -515.28024 -365.09043 150.32645 -57.699065 -1187.8987 -515.28024 0 258200 -515.28511 -515.28511 -113.03808 -201.76031 -48.425936 -88.927994 -515.28511 0 258300 -515.28535 -515.28535 -7.7178664 -1.342756 -19.011328 -2.7995151 -515.28535 0 258400 -515.28535 -515.28535 -1.1318739 -2.4825199 -1.039817 0.12671523 -515.28535 0 258500 -515.28535 -515.28535 -0.59921372 -0.9256939 -0.98721361 0.11526635 -515.28535 0 258600 -515.28535 -515.28535 -0.30868009 -0.029360233 -0.55370911 -0.34297093 -515.28535 0 258693 -515.28535 -515.28535 0.016101061 -0.023844706 0.034722104 0.037425786 -515.28535 0 Loop time of 0.568355 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.280243208 -515.285347405 -515.285347405 Force two-norm initial, final = 1.00255 4.48654e-05 Force max component initial, final = 0.9414 2.96618e-05 Final line search alpha, max atom move = 1 2.96618e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46957 | 0.46957 | 0.46957 | 0.0 | 82.62 Neigh | 0.034305 | 0.034305 | 0.034305 | 0.0 | 6.04 Comm | 0.016785 | 0.016785 | 0.016785 | 0.0 | 2.95 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.10 Other | | 0.047 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 258693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258693 -515.37551 -515.37551 -433.58655 128.49066 -64.100483 -1365.1498 -515.37551 0 258700 -515.38001 -515.38001 196.44643 67.315462 81.890211 440.13362 -515.38001 0 258800 -515.38198 -515.38198 12.869471 22.781859 6.6940172 9.1325373 -515.38198 0 258900 -515.38203 -515.38203 0.27863505 -18.221746 17.421702 1.6359484 -515.38203 0 259000 -515.38203 -515.38203 0.041995483 -0.095445641 0.31124532 -0.089813227 -515.38203 0 259100 -515.38203 -515.38203 0.013213527 -0.02594491 -0.048200812 0.1137863 -515.38203 0 259200 -515.38203 -515.38203 0.00039730863 0.0030486181 -0.0011980775 -0.00065861473 -515.38203 0 259294 -515.38203 -515.38203 2.2112593e-05 1.4875517e-05 -2.0743351e-05 7.2205612e-05 -515.38203 0 Loop time of 0.607583 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.375507211 -515.382026475 -515.382026475 Force two-norm initial, final = 1.14651 9.38248e-08 Force max component initial, final = 1.08152 5.72083e-08 Final line search alpha, max atom move = 1 5.72083e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50262 | 0.50262 | 0.50262 | 0.0 | 82.73 Neigh | 0.036633 | 0.036633 | 0.036633 | 0.0 | 6.03 Comm | 0.018017 | 0.018017 | 0.018017 | 0.0 | 2.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.10 Other | | 0.0496 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 259294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259294 -515.481 -515.481 -529.55847 48.864858 -75.975711 -1561.5645 -515.481 0 259300 -515.48659 -515.48659 37.754674 6.1208419 2.2303071 104.91287 -515.48659 0 259400 -515.48934 -515.48934 -7.6865559 -10.281033 -10.534022 -2.2446129 -515.48934 0 259500 -515.48938 -515.48938 -4.980703 -5.2709975 -8.8181934 -0.85291815 -515.48938 0 259600 -515.48939 -515.48939 0.14059296 -0.21988231 2.3525092 -1.710848 -515.48939 0 259700 -515.48939 -515.48939 -1.5240336 -0.29726172 -1.5054314 -2.7694078 -515.48939 0 259800 -515.48939 -515.48939 -0.63618945 -1.1488131 0.066815406 -0.82657064 -515.48939 0 259900 -515.48939 -515.48939 -0.13826711 -0.29476866 -0.34263699 0.22260432 -515.48939 0 260000 -515.48939 -515.48939 -1.0460217 -1.70912 -0.43766974 -0.99127544 -515.48939 0 260079 -515.48939 -515.48939 0.004356074 0.00033514611 0.01459636 -0.0018632837 -515.48939 0 Loop time of 0.718056 on 1 procs for 785 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.480996217 -515.48938796 -515.48938796 Force two-norm initial, final = 1.30227 1.4365e-05 Force max component initial, final = 1.23667 1.15548e-05 Final line search alpha, max atom move = 1 1.15548e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59318 | 0.59318 | 0.59318 | 0.0 | 82.61 Neigh | 0.047652 | 0.047652 | 0.047652 | 0.0 | 6.64 Comm | 0.021328 | 0.021328 | 0.021328 | 0.0 | 2.97 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.09 Other | | 0.05507 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260079 -515.5953 -515.5953 -618.4067 11.019448 -49.95404 -1816.2855 -515.5953 0 260100 -515.60404 -515.60404 -475.9067 -372.10951 -708.77978 -346.8308 -515.60404 0 260200 -515.60522 -515.60522 6.4473621 -41.629713 -12.419389 73.391188 -515.60522 0 260300 -515.6053 -515.6053 4.8273231 4.7395644 4.5919117 5.1504932 -515.6053 0 260400 -515.6053 -515.6053 -1.0506465 -0.39061044 -4.8343694 2.0730404 -515.6053 0 260500 -515.6053 -515.6053 0.21265707 0.35077148 0.2501533 0.037046443 -515.6053 0 260545 -515.6053 -515.6053 -0.035596505 -0.038014795 0.033876137 -0.10265086 -515.6053 0 Loop time of 0.475054 on 1 procs for 466 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.595299058 -515.60529953 -515.60529953 Force two-norm initial, final = 1.50065 0.000125183 Force max component initial, final = 1.43777 8.12689e-05 Final line search alpha, max atom move = 1 8.12689e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37701 | 0.37701 | 0.37701 | 0.0 | 79.36 Neigh | 0.045828 | 0.045828 | 0.045828 | 0.0 | 9.65 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 3.15 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.09 Other | | 0.03677 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 260545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260545 -515.71208 -515.71208 -570.98502 12.602945 -11.119052 -1714.439 -515.71208 0 260600 -515.72074 -515.72074 -48.251487 -59.534783 -22.962486 -62.257193 -515.72074 0 260700 -515.72109 -515.72109 2.4154162 1.4906153 0.80394192 4.9516913 -515.72109 0 260800 -515.72109 -515.72109 -0.44654278 -1.2397418 0.25165942 -0.35154595 -515.72109 0 260900 -515.72109 -515.72109 -0.30263913 -0.28548795 -0.30947147 -0.31295797 -515.72109 0 261000 -515.72109 -515.72109 -0.00014408025 -0.0036260961 0.001267262 0.0019265934 -515.72109 0 261036 -515.72109 -515.72109 2.1847542e-05 5.7429451e-06 8.8157831e-05 -2.8358149e-05 -515.72109 0 Loop time of 0.44365 on 1 procs for 491 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712079463 -515.721094251 -515.721094251 Force two-norm initial, final = 1.41855 1.52653e-07 Force max component initial, final = 1.3565 6.97237e-08 Final line search alpha, max atom move = 1 6.97237e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36558 | 0.36558 | 0.36558 | 0.0 | 82.40 Neigh | 0.03028 | 0.03028 | 0.03028 | 0.0 | 6.83 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 2.98 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.09 Other | | 0.03409 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 261036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261036 -515.81812 -515.81812 -489.0052 -20.614923 40.845095 -1487.2458 -515.81812 0 261100 -515.8247 -515.8247 -87.294875 -55.792567 -40.396892 -165.69517 -515.8247 0 261200 -515.82494 -515.82494 -1.4659361 3.1056323 -7.7329812 0.22954062 -515.82494 0 261300 -515.82494 -515.82494 4.729564 6.5879354 5.2143125 2.3864443 -515.82494 0 261400 -515.82494 -515.82494 -0.19974971 -0.18858348 -0.14939936 -0.26126628 -515.82494 0 261500 -515.82494 -515.82494 0.024080214 -0.03075071 0.01618705 0.086804302 -515.82494 0 261561 -515.82494 -515.82494 -0.016666188 -0.03392784 0.052942958 -0.069013682 -515.82494 0 Loop time of 0.505797 on 1 procs for 525 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818119019 -515.824942803 -515.824942803 Force two-norm initial, final = 1.23281 9.00984e-05 Force max component initial, final = 1.17626 5.4591e-05 Final line search alpha, max atom move = 1 5.4591e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40666 | 0.40666 | 0.40666 | 0.0 | 80.40 Neigh | 0.043848 | 0.043848 | 0.043848 | 0.0 | 8.67 Comm | 0.015683 | 0.015683 | 0.015683 | 0.0 | 3.10 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.09 Other | | 0.03906 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 261561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261561 -515.90044 -515.90044 -390.42482 -87.434512 56.017566 -1139.8575 -515.90044 0 261600 -515.90414 -515.90414 -34.585756 -48.858484 -194.93672 140.03793 -515.90414 0 261700 -515.90442 -515.90442 -5.9029562 -6.7814079 -13.288019 2.3605577 -515.90442 0 261800 -515.90443 -515.90443 -0.20302109 -0.40356525 -2.4363954 2.2308974 -515.90443 0 261900 -515.90443 -515.90443 1.6530967 1.7072794 1.5306197 1.7213909 -515.90443 0 262000 -515.90443 -515.90443 -0.83472432 -0.80681622 -0.67165924 -1.0256975 -515.90443 0 262063 -515.90443 -515.90443 -0.006581397 -0.0056532383 -0.0068344759 -0.0072564769 -515.90443 0 Loop time of 0.480209 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 = -515.900435242 -515.904429271 -515.904429271 Force two-norm initial, final = 0.948804 1.09451e-05 Force max component initial, final = 0.901201 5.73781e-06 Final line search alpha, max atom move = 1 5.73781e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38635 | 0.38635 | 0.38635 | 0.0 | 80.45 Neigh | 0.041082 | 0.041082 | 0.041082 | 0.0 | 8.56 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 3.13 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.03723 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 262063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262063 -515.94828 -515.94828 -277.31976 -226.97588 84.839213 -689.8226 -515.94828 0 262100 -515.94961 -515.94961 -25.170227 -2.0655703 -68.649637 -4.7954744 -515.94961 0 262200 -515.9497 -515.9497 -8.85113 -15.704645 -13.766437 2.9176918 -515.9497 0 262300 -515.94971 -515.94971 -0.054549359 0.034584099 0.022386283 -0.22061846 -515.94971 0 262400 -515.94971 -515.94971 -0.0557624 -0.051597163 -0.074783036 -0.040907002 -515.94971 0 262500 -515.94971 -515.94971 0.00012981225 -0.0002003143 -0.0014224742 0.0020122252 -515.94971 0 262548 -515.94971 -515.94971 3.2764771e-06 1.4862364e-05 -7.2795921e-05 6.7762988e-05 -515.94971 0 Loop time of 0.444578 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.948278507 -515.949705783 -515.949705783 Force two-norm initial, final = 0.603089 8.11203e-08 Force max component initial, final = 0.54525 5.75256e-08 Final line search alpha, max atom move = 1 5.75256e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36638 | 0.36638 | 0.36638 | 0.0 | 82.41 Neigh | 0.029952 | 0.029952 | 0.029952 | 0.0 | 6.74 Comm | 0.013261 | 0.013261 | 0.013261 | 0.0 | 2.98 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.09 Other | | 0.03449 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 262548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262548 -515.95685 -515.95685 -106.265 -311.44619 152.09697 -159.44578 -515.95685 0 262600 -515.95693 -515.95693 4.8627144 0.63341358 11.113972 2.8407576 -515.95693 0 262700 -515.95693 -515.95693 0.52874643 0.61146482 0.28495219 0.68982229 -515.95693 0 262800 -515.95693 -515.95693 -0.066158254 -0.019807725 -0.2837338 0.10506676 -515.95693 0 262900 -515.95693 -515.95693 0.16087333 0.45898291 0.18399311 -0.16035602 -515.95693 0 262973 -515.95693 -515.95693 0.00053473979 0.00068562805 0.00987497 -0.0089563787 -515.95693 0 Loop time of 0.373132 on 1 procs for 425 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.956845911 -515.956929744 -515.956929744 Force two-norm initial, final = 0.303589 1.08153e-05 Force max component initial, final = 0.24613 7.80275e-06 Final line search alpha, max atom move = 1 7.80275e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32571 | 0.32571 | 0.32571 | 0.0 | 87.29 Neigh | 0.006016 | 0.006016 | 0.006016 | 0.0 | 1.61 Comm | 0.010194 | 0.010194 | 0.010194 | 0.0 | 2.73 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.10 Other | | 0.03077 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 262973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262973 -515.92775 -515.92775 73.722649 -356.66858 220.79961 357.03692 -515.92775 0 263000 -515.92817 -515.92817 9.7207355 21.196794 14.507926 -6.5425143 -515.92817 0 263100 -515.9282 -515.9282 3.2243544 2.2693321 6.3754947 1.0282363 -515.9282 0 263200 -515.92821 -515.92821 0.3108525 0.37175506 0.51213289 0.04866954 -515.92821 0 263300 -515.92821 -515.92821 0.54862266 0.68127118 1.161128 -0.19653118 -515.92821 0 263400 -515.92821 -515.92821 -0.0089552094 -0.0040983418 -0.014112214 -0.0086550726 -515.92821 0 263500 -515.92821 -515.92821 -7.422221e-06 -2.9701212e-05 1.6447477e-05 -9.0129278e-06 -515.92821 0 Loop time of 0.460609 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.927752866 -515.928206276 -515.928206276 Force two-norm initial, final = 0.446477 2.81698e-08 Force max component initial, final = 0.282142 2.34765e-08 Final line search alpha, max atom move = 1 2.34765e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39137 | 0.39137 | 0.39137 | 0.0 | 84.97 Neigh | 0.0194 | 0.0194 | 0.0194 | 0.0 | 4.21 Comm | 0.01302 | 0.01302 | 0.01302 | 0.0 | 2.83 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.10 Other | | 0.03629 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263500 -515.87007 -515.87007 222.45037 -369.51101 263.40497 773.45715 -515.87007 0 263600 -515.87192 -515.87192 -4.4990218 -2.2459368 8.3190143 -19.570143 -515.87192 0 263700 -515.87192 -515.87192 0.37326973 1.1270804 -0.64820735 0.6409361 -515.87192 0 263800 -515.87192 -515.87192 0.21051333 0.46845787 -0.30562114 0.46870327 -515.87192 0 263891 -515.87192 -515.87192 0.0021684873 0.012493376 0.014898659 -0.020886573 -515.87192 0 Loop time of 0.403116 on 1 procs for 391 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870073046 -515.871919928 -515.871919928 Force two-norm initial, final = 0.73822 2.28234e-05 Force max component initial, final = 0.611241 1.65044e-05 Final line search alpha, max atom move = 1 1.65044e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33591 | 0.33591 | 0.33591 | 0.0 | 83.33 Neigh | 0.021916 | 0.021916 | 0.021916 | 0.0 | 5.44 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 2.93 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.09 Other | | 0.03305 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 263891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263891 -515.80791 -515.80791 352.97927 80.222016 29.990552 948.72524 -515.80791 0 263900 -515.80992 -515.80992 -115.13493 -108.70438 -128.32715 -108.37328 -515.80992 0 264000 -515.81045 -515.81045 6.7186227 -13.74486 31.152641 2.7480875 -515.81045 0 264100 -515.81045 -515.81045 -0.4679989 -0.1266652 -0.94503419 -0.33229732 -515.81045 0 264200 -515.81045 -515.81045 -0.31834373 -0.26408321 -0.24660056 -0.44434742 -515.81045 0 264300 -515.81045 -515.81045 0.011779253 -0.041096343 0.12477782 -0.048343717 -515.81045 0 264400 -515.81045 -515.81045 -0.018385233 -0.012409575 0.0088807037 -0.051626828 -515.81045 0 264474 -515.81045 -515.81045 8.0694906e-05 -0.0015646145 0.0032175373 -0.0014108381 -515.81045 0 Loop time of 0.616212 on 1 procs for 583 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 = -515.807910469 -515.810451515 -515.810451515 Force two-norm initial, final = 0.790882 5.61536e-06 Force max component initial, final = 0.749856 2.54373e-06 Final line search alpha, max atom move = 1 2.54373e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51401 | 0.51401 | 0.51401 | 0.0 | 83.41 Neigh | 0.033245 | 0.033245 | 0.033245 | 0.0 | 5.40 Comm | 0.017483 | 0.017483 | 0.017483 | 0.0 | 2.84 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.09 Other | | 0.05081 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264474 -515.72685 -515.72685 362.85694 -310.84963 228.63738 1170.7831 -515.72685 0 264500 -515.73054 -515.73054 -84.310984 -199.81075 -123.34571 70.223503 -515.73054 0 264600 -515.73081 -515.73081 -0.091368771 9.3163095 -9.210503 -0.37991287 -515.73081 0 264700 -515.73082 -515.73082 -1.1126869 -1.2463734 -4.06615 1.9744625 -515.73082 0 264800 -515.73082 -515.73082 -0.88269743 -2.9380365 1.0949296 -0.80498541 -515.73082 0 264900 -515.73082 -515.73082 -0.015134004 -0.49590421 0.027906153 0.42259605 -515.73082 0 264988 -515.73082 -515.73082 0.0085619189 0.010993113 0.007976646 0.0067159978 -515.73082 0 Loop time of 0.559943 on 1 procs for 514 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.726852987 -515.730817318 -515.730817318 Force two-norm initial, final = 1.02124 1.27638e-05 Force max component initial, final = 0.925571 8.6944e-06 Final line search alpha, max atom move = 1 8.6944e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46602 | 0.46602 | 0.46602 | 0.0 | 83.23 Neigh | 0.02966 | 0.02966 | 0.02966 | 0.0 | 5.30 Comm | 0.016834 | 0.016834 | 0.016834 | 0.0 | 3.01 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.10 Other | | 0.04679 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 264988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264988 -515.64477 -515.64477 413.99121 -246.18966 225.97526 1262.188 -515.64477 0 265000 -515.64842 -515.64842 381.29118 581.94983 142.30912 419.6146 -515.64842 0 265100 -515.64924 -515.64924 -1.4991206 -1.9511009 -1.516745 -1.0295158 -515.64924 0 265200 -515.64924 -515.64924 -1.4986918 -2.1186215 -0.42839976 -1.9490541 -515.64924 0 265300 -515.64924 -515.64924 -1.6956996 -1.8411572 -2.6837664 -0.56217527 -515.64924 0 265400 -515.64924 -515.64924 -0.00046761362 0.20859937 -0.75391008 0.54390787 -515.64924 0 265479 -515.64924 -515.64924 0.003949063 0.057975974 -0.079980649 0.033851863 -515.64924 0 Loop time of 0.485099 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644765071 -515.649237813 -515.649237813 Force two-norm initial, final = 1.0818 8.80387e-05 Force max component initial, final = 0.99807 6.32586e-05 Final line search alpha, max atom move = 1 6.32586e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40778 | 0.40778 | 0.40778 | 0.0 | 84.06 Neigh | 0.023745 | 0.023745 | 0.023745 | 0.0 | 4.89 Comm | 0.013906 | 0.013906 | 0.013906 | 0.0 | 2.87 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.09 Other | | 0.03915 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 49 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265479 -515.56975 -515.56975 433.84357 -150.69462 211.12528 1241.1001 -515.56975 0 265500 -515.57344 -515.57344 142.802 226.62373 -21.64032 223.42258 -515.57344 0 265600 -515.57396 -515.57396 -3.0490684 -4.2656995 -4.0105331 -0.87097263 -515.57396 0 265700 -515.57398 -515.57398 0.87171553 1.7972026 -0.5139292 1.3318732 -515.57398 0 265800 -515.57398 -515.57398 0.89871899 -0.0082614086 0.72056779 1.9838506 -515.57398 0 265900 -515.57398 -515.57398 -0.070753233 1.1703166 -0.22427497 -1.1583013 -515.57398 0 266000 -515.57398 -515.57398 -0.0044315626 -0.0044716681 -0.0067231925 -0.0020998273 -515.57398 0 266100 -515.57398 -515.57398 -0.00064171936 0.000658658 -0.0011283145 -0.0014555016 -515.57398 0 266200 -515.57398 -515.57398 1.6417005e-05 2.8170557e-05 3.2326061e-06 1.7847853e-05 -515.57398 0 266300 -515.57398 -515.57398 -2.9258014e-08 -4.5160095e-08 -4.4216628e-08 1.6026823e-09 -515.57398 0 266335 -515.57398 -515.57398 -2.0170193e-08 -1.0417542e-07 1.0090238e-07 -5.7237545e-08 -515.57398 0 Loop time of 0.807709 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 = -515.569748891 -515.573978955 -515.573978955 Force two-norm initial, final = 1.04992 1.23867e-10 Force max component initial, final = 0.981666 8.2431e-11 Final line search alpha, max atom move = 1 8.2431e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68586 | 0.68586 | 0.68586 | 0.0 | 84.91 Neigh | 0.031764 | 0.031764 | 0.031764 | 0.0 | 3.93 Comm | 0.023042 | 0.023042 | 0.023042 | 0.0 | 2.85 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.09 Other | | 0.06614 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 266335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266335 -515.50716 -515.50716 390.76612 -116.61717 174.10632 1114.8092 -515.50716 0 266400 -515.51043 -515.51043 -14.212156 -37.600958 6.2993711 -11.334882 -515.51043 0 266500 -515.51048 -515.51048 5.7716407 4.7291432 10.329247 2.2565323 -515.51048 0 266600 -515.51048 -515.51048 0.78134266 1.6004797 0.8362255 -0.092677225 -515.51048 0 266700 -515.51048 -515.51048 0.17193459 -0.010346456 0.42417183 0.10197839 -515.51048 0 266800 -515.51048 -515.51048 0.10241396 0.094308381 0.094527045 0.11840646 -515.51048 0 266900 -515.51048 -515.51048 0.00023751738 0.0019784936 0.0028147356 -0.0040806771 -515.51048 0 266915 -515.51048 -515.51048 -0.00066752691 -0.00023285829 -0.0012835677 -0.0004861547 -515.51048 0 Loop time of 0.544474 on 1 procs for 580 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.507156312 -515.510484705 -515.510484705 Force two-norm initial, final = 0.937626 1.1318e-06 Force max component initial, final = 0.882036 1.01582e-06 Final line search alpha, max atom move = 1 1.01582e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45896 | 0.45896 | 0.45896 | 0.0 | 84.29 Neigh | 0.025062 | 0.025062 | 0.025062 | 0.0 | 4.60 Comm | 0.016079 | 0.016079 | 0.016079 | 0.0 | 2.95 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.09 Other | | 0.04374 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266915 -515.45768 -515.45768 322.46371 -97.265957 130.78986 933.86724 -515.45768 0 267000 -515.45992 -515.45992 1.9080777 3.2476867 1.7344135 0.7421328 -515.45992 0 267100 -515.45995 -515.45995 0.55357871 -0.57377438 2.2790508 -0.04454032 -515.45995 0 267200 -515.45995 -515.45995 0.010309724 -0.071978413 -0.047566656 0.15047424 -515.45995 0 267300 -515.45995 -515.45995 -2.037267e-05 0.00013837138 -4.1550294e-05 -0.0001579391 -515.45995 0 267400 -515.45995 -515.45995 3.424462e-07 -1.0547326e-06 2.0437744e-06 3.8296794e-08 -515.45995 0 267407 -515.45995 -515.45995 -2.5720203e-06 4.2901134e-07 6.2281418e-08 -8.2073538e-06 -515.45995 0 Loop time of 0.489225 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.457675674 -515.459946536 -515.459946536 Force two-norm initial, final = 0.781483 6.52287e-09 Force max component initial, final = 0.739075 6.49511e-09 Final line search alpha, max atom move = 1 6.49511e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41266 | 0.41266 | 0.41266 | 0.0 | 84.35 Neigh | 0.022316 | 0.022316 | 0.022316 | 0.0 | 4.56 Comm | 0.013895 | 0.013895 | 0.013895 | 0.0 | 2.84 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.09 Other | | 0.0398 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 267407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267407 -515.42289 -515.42289 286.77645 8.9678346 101.6438 749.71773 -515.42289 0 267500 -515.42429 -515.42429 9.145305 4.2839908 -0.97387972 24.125804 -515.42429 0 267600 -515.4243 -515.4243 -0.1861781 -0.23867412 0.092767518 -0.4126277 -515.4243 0 267700 -515.4243 -515.4243 0.031861456 0.0056769633 -0.024758122 0.11466552 -515.4243 0 267800 -515.4243 -515.4243 1.454922e-05 -0.00033022208 0.00026204061 0.00011182913 -515.4243 0 267900 -515.4243 -515.4243 -3.8068257e-06 -1.0338899e-06 -9.052143e-06 -1.3344444e-06 -515.4243 0 267932 -515.4243 -515.4243 6.3644886e-08 6.9822474e-08 6.9686279e-08 5.1425905e-08 -515.4243 0 Loop time of 0.583999 on 1 procs for 525 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.422894249 -515.424300532 -515.424300532 Force two-norm initial, final = 0.621567 8.8793e-11 Force max component initial, final = 0.593474 5.52828e-11 Final line search alpha, max atom move = 1 5.52828e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49071 | 0.49071 | 0.49071 | 0.0 | 84.03 Neigh | 0.028516 | 0.028516 | 0.028516 | 0.0 | 4.88 Comm | 0.016552 | 0.016552 | 0.016552 | 0.0 | 2.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.09 Other | | 0.04759 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 267932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267932 -515.40376 -515.40376 189.55111 5.3954896 64.256182 499.00166 -515.40376 0 268000 -515.40435 -515.40435 -2.5517829 -13.762109 -1.7888828 7.8956429 -515.40435 0 268100 -515.40437 -515.40437 -0.61900893 -0.86664395 -0.18042823 -0.80995459 -515.40437 0 268200 -515.40437 -515.40437 0.36050941 0.11828842 0.3150559 0.6481839 -515.40437 0 268300 -515.40437 -515.40437 -0.00043058683 0.14200215 -0.27261792 0.12932401 -515.40437 0 268346 -515.40437 -515.40437 0.0054884342 0.0044351409 -0.0077401147 0.019770276 -515.40437 0 Loop time of 0.444065 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.403764926 -515.404368383 -515.404368383 Force two-norm initial, final = 0.411114 2.08402e-05 Force max component initial, final = 0.39509 1.56531e-05 Final line search alpha, max atom move = 1 1.56531e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36232 | 0.36232 | 0.36232 | 0.0 | 81.59 Neigh | 0.030936 | 0.030936 | 0.030936 | 0.0 | 6.97 Comm | 0.013584 | 0.013584 | 0.013584 | 0.0 | 3.06 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.10 Other | | 0.03672 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 268346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268346 -515.39774 -515.39774 34.274979 -20.735124 6.4190176 117.14104 -515.39774 0 268400 -515.39778 -515.39778 0.91868921 0.90016447 0.86712445 0.98877871 -515.39778 0 268500 -515.39778 -515.39778 0.19099571 0.10953264 0.29929606 0.16415841 -515.39778 0 268600 -515.39778 -515.39778 0.0080943575 0.039812975 0.012414217 -0.027944119 -515.39778 0 268620 -515.39778 -515.39778 0.0047215726 0.0058068112 0.0049090342 0.0034488724 -515.39778 0 Loop time of 0.27504 on 1 procs for 274 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.397741675 -515.397781234 -515.397781234 Force two-norm initial, final = 0.0984768 1.25215e-05 Force max component initial, final = 0.092761 4.59843e-06 Final line search alpha, max atom move = 1 4.59843e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23688 | 0.23688 | 0.23688 | 0.0 | 86.13 Neigh | 0.0072029 | 0.0072029 | 0.0072029 | 0.0 | 2.62 Comm | 0.0075483 | 0.0075483 | 0.0075483 | 0.0 | 2.74 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.09 Other | | 0.02311 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 268620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268620 -515.40386 -515.40386 -35.945558 39.620661 -26.604687 -120.85265 -515.40386 0 268700 -515.4039 -515.4039 5.8630384 2.4015233 5.3770496 9.8105421 -515.4039 0 268800 -515.4039 -515.4039 0.12145298 -0.51071811 0.36947994 0.50559712 -515.4039 0 268900 -515.4039 -515.4039 -0.10035566 -0.038514534 0.056578016 -0.31913047 -515.4039 0 269000 -515.4039 -515.4039 0.012962747 0.019139906 -0.0075250675 0.027273404 -515.4039 0 269100 -515.4039 -515.4039 0.00026877236 0.0011110225 0.00070648114 -0.0010111865 -515.4039 0 269200 -515.4039 -515.4039 1.8214058e-07 1.9053937e-05 -1.4062018e-05 -4.4454967e-06 -515.4039 0 269300 -515.4039 -515.4039 -1.3307098e-07 -1.1300118e-07 -1.4268821e-07 -1.4352356e-07 -515.4039 0 269400 -515.4039 -515.4039 -7.7062819e-09 -3.2399105e-09 -1.0844877e-08 -9.0340578e-09 -515.4039 0 269422 -515.4039 -515.4039 3.6026769e-08 4.3542497e-08 1.3800285e-08 5.0737526e-08 -515.4039 0 Loop time of 0.830558 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.403860285 -515.403904333 -515.403904333 Force two-norm initial, final = 0.107119 5.44279e-11 Force max component initial, final = 0.0957028 4.01793e-11 Final line search alpha, max atom move = 1 4.01793e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7197 | 0.7197 | 0.7197 | 0.0 | 86.65 Neigh | 0.015269 | 0.015269 | 0.015269 | 0.0 | 1.84 Comm | 0.022764 | 0.022764 | 0.022764 | 0.0 | 2.74 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.07185 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 269422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269422 -515.42255 -515.42255 -124.72764 22.445211 -55.45443 -341.17371 -515.42255 0 269500 -515.42293 -515.42293 0.7211155 14.106851 11.064841 -23.008346 -515.42293 0 269600 -515.42293 -515.42293 -0.041671868 -0.014582617 0.13716668 -0.24759966 -515.42293 0 269700 -515.42293 -515.42293 0.0579291 0.12098377 0.13507879 -0.082275258 -515.42293 0 269800 -515.42293 -515.42293 9.4442604e-05 -0.00026160507 0.0012012729 -0.00065633997 -515.42293 0 269900 -515.42293 -515.42293 -4.2353889e-05 -7.7795992e-05 -5.1960246e-05 2.6945714e-06 -515.42293 0 270000 -515.42293 -515.42293 5.6159974e-07 4.1640278e-07 6.6346063e-07 6.049358e-07 -515.42293 0 270055 -515.42293 -515.42293 -5.5528089e-09 -1.5231229e-08 8.2562693e-10 -2.2528244e-09 -515.42293 0 Loop time of 0.667164 on 1 procs for 633 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.422545364 -515.422930851 -515.422930851 Force two-norm initial, final = 0.28855 2.57841e-11 Force max component initial, final = 0.270166 1.20599e-11 Final line search alpha, max atom move = 1 1.20599e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56969 | 0.56969 | 0.56969 | 0.0 | 85.39 Neigh | 0.02041 | 0.02041 | 0.02041 | 0.0 | 3.06 Comm | 0.018751 | 0.018751 | 0.018751 | 0.0 | 2.81 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.10 Other | | 0.05747 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 270055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270055 -515.45575 -515.45575 -208.42934 7.0987966 -82.922541 -549.46427 -515.45575 0 270100 -515.45673 -515.45673 -46.589373 -27.012335 -54.736022 -58.019763 -515.45673 0 270200 -515.45678 -515.45678 -0.32547109 -0.17633353 -0.37338635 -0.42669338 -515.45678 0 270300 -515.45678 -515.45678 -1.9049131 -3.1533046 -3.3007457 0.73931097 -515.45678 0 270400 -515.45678 -515.45678 -0.1073514 -0.35895864 0.046066526 -0.0091620802 -515.45678 0 270500 -515.45678 -515.45678 -0.00060841063 -0.0060684418 0.0093754271 -0.0051322172 -515.45678 0 270600 -515.45678 -515.45678 -2.2957418e-05 -0.00022498537 -0.00023033928 0.0003864524 -515.45678 0 270700 -515.45678 -515.45678 -2.746835e-06 -3.3499204e-06 -3.5029011e-06 -1.3876835e-06 -515.45678 0 270793 -515.45678 -515.45678 -6.9165802e-07 -5.6418799e-07 -7.1942459e-07 -7.9136148e-07 -515.45678 0 Loop time of 0.812805 on 1 procs for 738 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 = -515.45574631 -515.456778961 -515.456778961 Force two-norm initial, final = 0.463925 9.58514e-10 Force max component initial, final = 0.435063 6.26601e-10 Final line search alpha, max atom move = 1 6.26601e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69072 | 0.69072 | 0.69072 | 0.0 | 84.98 Neigh | 0.031986 | 0.031986 | 0.031986 | 0.0 | 3.94 Comm | 0.022416 | 0.022416 | 0.022416 | 0.0 | 2.76 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.06678 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 270793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270793 -515.50276 -515.50276 -235.45862 103.25162 -105.29452 -704.33298 -515.50276 0 270800 -515.50396 -515.50396 107.79814 47.700285 66.709775 208.98435 -515.50396 0 270900 -515.5045 -515.5045 -13.461329 -20.009763 -8.8444169 -11.529807 -515.5045 0 271000 -515.50451 -515.50451 -0.9402792 -0.36367119 -2.1013128 -0.35585365 -515.50451 0 271100 -515.50451 -515.50451 -0.44044641 -0.22203442 -1.3324341 0.23312932 -515.50451 0 271200 -515.50451 -515.50451 0.0068186601 -0.0083205003 -0.008558334 0.037334815 -515.50451 0 271300 -515.50451 -515.50451 0.003181437 0.021446906 -0.0021512869 -0.0097513078 -515.50451 0 271400 -515.50451 -515.50451 0.010761225 -0.015437547 0.017899329 0.029821892 -515.50451 0 271440 -515.50451 -515.50451 0.00053464587 0.0014718328 -0.0031818908 0.0033139957 -515.50451 0 Loop time of 0.780177 on 1 procs for 647 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 = -515.50275907 -515.504510005 -515.504510005 Force two-norm initial, final = 0.601023 4.64225e-06 Force max component initial, final = 0.557596 2.62367e-06 Final line search alpha, max atom move = 1 2.62367e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6324 | 0.6324 | 0.6324 | 0.0 | 81.06 Neigh | 0.062272 | 0.062272 | 0.062272 | 0.0 | 7.98 Comm | 0.022061 | 0.022061 | 0.022061 | 0.0 | 2.83 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.09 Other | | 0.06262 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 271440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271440 -515.56158 -515.56158 -285.98924 126.77113 -137.81631 -846.92255 -515.56158 0 271500 -515.56413 -515.56413 20.456387 37.114515 11.85011 12.404537 -515.56413 0 271600 -515.56419 -515.56419 -1.3433806 -1.075515 0.14763844 -3.1022654 -515.56419 0 271700 -515.56419 -515.56419 -1.946018 -2.0392913 -1.6152134 -2.1835493 -515.56419 0 271800 -515.56419 -515.56419 0.0042879863 -0.012917932 0.021560884 0.0042210074 -515.56419 0 271900 -515.56419 -515.56419 0.012451836 0.0035264164 0.015178323 0.018650768 -515.56419 0 271960 -515.56419 -515.56419 -2.7991631e-05 3.1698765e-06 -4.8551431e-05 -3.859334e-05 -515.56419 0 Loop time of 0.563842 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.561576704 -515.564192085 -515.564192085 Force two-norm initial, final = 0.725212 6.39778e-08 Force max component initial, final = 0.670351 3.84209e-08 Final line search alpha, max atom move = 1 3.84209e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46598 | 0.46598 | 0.46598 | 0.0 | 82.64 Neigh | 0.033872 | 0.033872 | 0.033872 | 0.0 | 6.01 Comm | 0.016566 | 0.016566 | 0.016566 | 0.0 | 2.94 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.09 Other | | 0.04682 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 271960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271960 -515.63133 -515.63133 -326.77861 134.8896 -169.49698 -945.72846 -515.63133 0 272000 -515.63448 -515.63448 -62.033177 -106.62612 16.148826 -95.622235 -515.63448 0 272100 -515.63468 -515.63468 -6.6144329 -5.6490305 -3.1994228 -10.994846 -515.63468 0 272200 -515.63469 -515.63469 0.60719731 -0.10195508 4.9933977 -3.0698507 -515.63469 0 272300 -515.63469 -515.63469 -1.8227615 -1.4526887 -2.5431793 -1.4724166 -515.63469 0 272400 -515.63469 -515.63469 -0.0065701952 -0.0047693706 -0.0079688017 -0.0069724134 -515.63469 0 272498 -515.63469 -515.63469 -0.00032819695 0.00082282705 -0.0013688956 -0.00043852233 -515.63469 0 Loop time of 0.574307 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.631332242 -515.634687691 -515.634687691 Force two-norm initial, final = 0.812388 1.31387e-06 Force max component initial, final = 0.748381 1.083e-06 Final line search alpha, max atom move = 1 1.083e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4683 | 0.4683 | 0.4683 | 0.0 | 81.54 Neigh | 0.041656 | 0.041656 | 0.041656 | 0.0 | 7.25 Comm | 0.017262 | 0.017262 | 0.017262 | 0.0 | 3.01 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.04648 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 272498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272498 -515.70728 -515.70728 -298.24386 227.48437 -177.15234 -945.0636 -515.70728 0 272500 -515.70748 -515.70748 -163.95065 -295.33545 -222.81225 26.295764 -515.70748 0 272600 -515.71073 -515.71073 31.00816 17.844297 66.178913 9.001269 -515.71073 0 272700 -515.71077 -515.71077 2.5233245 2.5087707 4.1378401 0.92336269 -515.71077 0 272800 -515.71077 -515.71077 2.3011011 1.8696115 2.0400319 2.9936601 -515.71077 0 272900 -515.71077 -515.71077 -0.032603041 -0.020638946 -0.13799562 0.060825441 -515.71077 0 273000 -515.71077 -515.71077 0.0017153388 0.010187038 0.0018163271 -0.0068573488 -515.71077 0 273100 -515.71077 -515.71077 -1.9586397e-05 0.0001123407 5.6418638e-06 -0.00017674175 -515.71077 0 273200 -515.71077 -515.71077 2.3171155e-06 2.28796e-06 2.37082e-06 2.2925667e-06 -515.71077 0 273300 -515.71077 -515.71077 -2.272389e-08 -5.7536787e-08 -4.4084847e-09 -6.226399e-09 -515.71077 0 273365 -515.71077 -515.71077 4.1696676e-09 2.4353009e-08 1.3838168e-08 -2.5682174e-08 -515.71077 0 Loop time of 0.937868 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707278248 -515.710773916 -515.710773916 Force two-norm initial, final = 0.827832 3.35458e-11 Force max component initial, final = 0.747659 2.03194e-11 Final line search alpha, max atom move = 1 2.03194e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78184 | 0.78184 | 0.78184 | 0.0 | 83.36 Neigh | 0.048471 | 0.048471 | 0.048471 | 0.0 | 5.17 Comm | 0.02722 | 0.02722 | 0.02722 | 0.0 | 2.90 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.10 Other | | 0.07923 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 273365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273365 -515.78173 -515.78173 -271.43782 278.51094 -178.28638 -914.53803 -515.78173 0 273400 -515.78471 -515.78471 -69.794034 54.679261 -152.35666 -111.7047 -515.78471 0 273500 -515.78507 -515.78507 7.940498 15.881337 -8.3818236 16.32198 -515.78507 0 273600 -515.78508 -515.78508 2.5285637 0.85598899 3.0483043 3.6813977 -515.78508 0 273700 -515.78508 -515.78508 0.66920087 1.8252527 1.1654652 -0.98311531 -515.78508 0 273800 -515.78508 -515.78508 0.026086272 0.036280725 0.027145921 0.01483217 -515.78508 0 273900 -515.78508 -515.78508 0.012217336 0.025395328 0.0048900245 0.0063666547 -515.78508 0 273934 -515.78508 -515.78508 5.518814e-05 4.5619453e-06 -0.00050504342 0.0006660459 -515.78508 0 Loop time of 0.642154 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781729829 -515.785076405 -515.785076405 Force two-norm initial, final = 0.811668 7.34932e-07 Force max component initial, final = 0.723334 5.26851e-07 Final line search alpha, max atom move = 1 5.26851e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50227 | 0.50227 | 0.50227 | 0.0 | 78.22 Neigh | 0.068953 | 0.068953 | 0.068953 | 0.0 | 10.74 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 3.14 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.05005 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 273934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273934 -515.84755 -515.84755 -229.35816 299.04922 -168.42759 -818.69611 -515.84755 0 274000 -515.84991 -515.84991 -2.432054 6.8676617 -31.611571 17.447747 -515.84991 0 274100 -515.85001 -515.85001 9.9815679 12.47663 7.5579042 9.9101692 -515.85001 0 274200 -515.85001 -515.85001 0.4296047 -0.075117695 1.7509529 -0.38702109 -515.85001 0 274300 -515.85001 -515.85001 0.019256078 -0.097044874 0.23356971 -0.078756597 -515.85001 0 274400 -515.85001 -515.85001 0.00018353975 0.00042701641 9.3012105e-05 3.0590745e-05 -515.85001 0 274451 -515.85001 -515.85001 -7.7256583e-07 2.0353836e-05 -2.0754969e-05 -1.9165653e-06 -515.85001 0 Loop time of 0.584046 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.847548468 -515.850013752 -515.850013752 Force two-norm initial, final = 0.735267 2.44238e-08 Force max component initial, final = 0.647373 1.64098e-08 Final line search alpha, max atom move = 1 1.64098e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47481 | 0.47481 | 0.47481 | 0.0 | 81.30 Neigh | 0.042232 | 0.042232 | 0.042232 | 0.0 | 7.23 Comm | 0.017939 | 0.017939 | 0.017939 | 0.0 | 3.07 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.04842 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274451 -515.8933 -515.8933 -148.48768 285.72015 -140.8125 -590.37068 -515.8933 0 274500 -515.89434 -515.89434 -5.6248013 -3.3377006 0.39028325 -13.926987 -515.89434 0 274600 -515.89437 -515.89437 0.40302221 0.25492462 0.49638556 0.45775647 -515.89437 0 274700 -515.89437 -515.89437 -0.12258087 -0.042060528 -0.23043581 -0.095246259 -515.89437 0 274800 -515.89437 -515.89437 -0.053404483 -0.027697233 0.048659988 -0.1811762 -515.89437 0 274900 -515.89437 -515.89437 -0.0011492773 -0.0027252593 -0.0033650846 0.002642512 -515.89437 0 275000 -515.89437 -515.89437 4.4143227e-05 3.2533669e-05 5.3714319e-05 4.6181693e-05 -515.89437 0 275100 -515.89437 -515.89437 -1.8601758e-07 -2.0163161e-07 -1.7633772e-07 -1.800834e-07 -515.89437 0 275159 -515.89437 -515.89437 7.8412239e-08 1.152218e-07 3.9497487e-08 8.0517434e-08 -515.89437 0 Loop time of 0.743163 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893301398 -515.894373753 -515.894373753 Force two-norm initial, final = 0.549101 1.15656e-10 Force max component initial, final = 0.466736 9.10655e-11 Final line search alpha, max atom move = 1 9.10655e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64074 | 0.64074 | 0.64074 | 0.0 | 86.22 Neigh | 0.016258 | 0.016258 | 0.016258 | 0.0 | 2.19 Comm | 0.020724 | 0.020724 | 0.020724 | 0.0 | 2.79 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.10 Other | | 0.06456 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 275159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275159 -515.90745 -515.90745 -8.8794458 249.36341 -89.945144 -186.0566 -515.90745 0 275200 -515.90752 -515.90752 2.9955943 13.608283 -5.5863994 0.96489942 -515.90752 0 275300 -515.90753 -515.90753 -0.041363895 -0.0082379424 -0.059976216 -0.055877525 -515.90753 0 275400 -515.90753 -515.90753 0.004870342 0.0072554008 0.010191156 -0.0028355304 -515.90753 0 275426 -515.90753 -515.90753 0.0016812045 0.0017888742 -0.0009750452 0.0042297845 -515.90753 0 Loop time of 0.287434 on 1 procs for 267 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.907452291 -515.90753131 -515.90753131 Force two-norm initial, final = 0.257593 7.03358e-06 Force max component initial, final = 0.19712 3.34382e-06 Final line search alpha, max atom move = 1 3.34382e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24171 | 0.24171 | 0.24171 | 0.0 | 84.09 Neigh | 0.012849 | 0.012849 | 0.012849 | 0.0 | 4.47 Comm | 0.008353 | 0.008353 | 0.008353 | 0.0 | 2.91 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.09 Other | | 0.02422 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 275426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275426 -515.88345 -515.88345 110.87892 127.7734 -116.44653 321.30989 -515.88345 0 275500 -515.88387 -515.88387 6.3160557 -2.0452462 21.967357 -0.9739432 -515.88387 0 275600 -515.88388 -515.88388 -0.074533325 1.2130014 -0.50134147 -0.93525987 -515.88388 0 275700 -515.88388 -515.88388 -0.001970972 -0.01431334 0.0053396939 0.0030607301 -515.88388 0 275800 -515.88388 -515.88388 -3.8918979e-06 2.4127215e-05 -2.8843685e-05 -6.9592243e-06 -515.88388 0 275841 -515.88388 -515.88388 6.8235665e-06 2.9131981e-05 -1.4722408e-05 6.061126e-06 -515.88388 0 Loop time of 0.484002 on 1 procs for 415 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 = -515.883454623 -515.883875961 -515.883875961 Force two-norm initial, final = 0.306105 4.35333e-08 Force max component initial, final = 0.25399 2.30294e-08 Final line search alpha, max atom move = 1 2.30294e-08 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41987 | 0.41987 | 0.41987 | 0.0 | 86.75 Neigh | 0.0098495 | 0.0098495 | 0.0098495 | 0.0 | 2.04 Comm | 0.012942 | 0.012942 | 0.012942 | 0.0 | 2.67 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.09 Other | | 0.04081 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 275841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275841 -515.82167 -515.82167 268.06506 33.547066 -78.640232 849.28835 -515.82167 0 275900 -515.824 -515.824 6.1714147 2.0426689 21.79215 -5.3205743 -515.824 0 276000 -515.82404 -515.82404 2.7810269 5.8425496 0.24966905 2.2508621 -515.82404 0 276100 -515.82405 -515.82405 -0.094397302 1.4020375 -2.0107989 0.3255695 -515.82405 0 276200 -515.82405 -515.82405 0.13170241 0.12945866 0.12522053 0.14042804 -515.82405 0 276300 -515.82405 -515.82405 0.011124772 0.015375148 0.054106218 -0.036107051 -515.82405 0 276400 -515.82405 -515.82405 -0.0006949008 -0.00058443268 -0.00071405017 -0.00078621954 -515.82405 0 276500 -515.82405 -515.82405 1.4954796e-05 -4.1261257e-05 -0.00031101318 0.00039713883 -515.82405 0 276600 -515.82405 -515.82405 -3.3363169e-06 -5.0829441e-07 -3.7457141e-06 -5.7549421e-06 -515.82405 0 276665 -515.82405 -515.82405 -2.8859589e-08 -3.2557147e-08 -2.7064961e-08 -2.6956658e-08 -515.82405 0 Loop time of 1.13438 on 1 procs for 824 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 = -515.821672107 -515.824046355 -515.824046355 Force two-norm initial, final = 0.715473 5.01735e-11 Force max component initial, final = 0.671397 2.57439e-11 Final line search alpha, max atom move = 1 2.57439e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94582 | 0.94582 | 0.94582 | 0.0 | 83.38 Neigh | 0.058939 | 0.058939 | 0.058939 | 0.0 | 5.20 Comm | 0.024191 | 0.024191 | 0.024191 | 0.0 | 2.13 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.07 Other | | 0.1044 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276665 -515.73108 -515.73108 394.54539 -48.49449 -22.702038 1254.8327 -515.73108 0 276700 -515.73588 -515.73588 113.50104 73.916436 106.74928 159.83741 -515.73588 0 276800 -515.73622 -515.73622 -3.8104298 3.0845785 1.8639198 -16.379788 -515.73622 0 276900 -515.73622 -515.73622 -1.6720404 -4.5130971 0.16425305 -0.66727714 -515.73622 0 277000 -515.73622 -515.73622 -0.21923301 0.58702011 -1.2942972 0.049578032 -515.73622 0 277100 -515.73622 -515.73622 -0.53072286 -0.6155092 -0.35398173 -0.62267766 -515.73622 0 277200 -515.73622 -515.73622 -0.00021824486 -0.00053686983 -0.00017251626 5.4651516e-05 -515.73622 0 277300 -515.73622 -515.73622 -4.0711465e-05 -0.00026087158 0.00014178709 -3.0499012e-06 -515.73622 0 277400 -515.73622 -515.73622 -2.5884327e-07 1.1614258e-06 -1.5624018e-06 -3.7555375e-07 -515.73622 0 277441 -515.73622 -515.73622 -3.3912655e-09 2.7910697e-08 -1.6570638e-08 -2.1513855e-08 -515.73622 0 Loop time of 0.818239 on 1 procs for 776 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731079192 -515.73622341 -515.73622341 Force two-norm initial, final = 1.05236 3.56179e-11 Force max component initial, final = 0.992169 2.20774e-11 Final line search alpha, max atom move = 1 2.20774e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69441 | 0.69441 | 0.69441 | 0.0 | 84.87 Neigh | 0.030145 | 0.030145 | 0.030145 | 0.0 | 3.68 Comm | 0.023318 | 0.023318 | 0.023318 | 0.0 | 2.85 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.06941 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277441 -515.62445 -515.62445 475.67768 -107.89998 22.250219 1512.6828 -515.62445 0 277500 -515.63167 -515.63167 -21.069028 -52.452824 -20.921324 10.167064 -515.63167 0 277600 -515.63186 -515.63186 0.4499603 0.048169237 0.52573544 0.77597623 -515.63186 0 277700 -515.63186 -515.63186 0.65178439 0.63809015 -0.028125425 1.3453885 -515.63186 0 277800 -515.63186 -515.63186 -0.36086423 -1.4701754 0.45893141 -0.071348699 -515.63186 0 277900 -515.63186 -515.63186 -0.13531879 -0.4242098 -0.1061964 0.12444983 -515.63186 0 277972 -515.63186 -515.63186 0.00030464942 0.0019611707 0.00059546903 -0.0016426915 -515.63186 0 Loop time of 0.582082 on 1 procs for 531 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624451395 -515.631857719 -515.631857719 Force two-norm initial, final = 1.27048 4.9495e-06 Force max component initial, final = 1.19637 1.55188e-06 Final line search alpha, max atom move = 1 1.55188e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.481 | 0.481 | 0.481 | 0.0 | 82.63 Neigh | 0.034417 | 0.034417 | 0.034417 | 0.0 | 5.91 Comm | 0.017166 | 0.017166 | 0.017166 | 0.0 | 2.95 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.09 Other | | 0.04878 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 277972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277972 -515.51373 -515.51373 525.3105 -129.35503 59.168041 1646.1185 -515.51373 0 278000 -515.52144 -515.52144 -5.5169965 119.51446 -70.55035 -65.515099 -515.52144 0 278100 -515.52229 -515.52229 -5.0841048 -2.6091663 -8.0858684 -4.5572795 -515.52229 0 278200 -515.5223 -515.5223 -3.5682847 -3.0394815 -2.6515212 -5.0138515 -515.5223 0 278300 -515.5223 -515.5223 -0.39280404 0.79887284 -0.3552054 -1.6220796 -515.5223 0 278400 -515.5223 -515.5223 -0.022368188 -0.022083808 0.004086674 -0.04910743 -515.5223 0 278500 -515.5223 -515.5223 -0.0013777378 0.021513549 -0.012690265 -0.012956498 -515.5223 0 278600 -515.5223 -515.5223 0.00048653019 0.0027417071 -0.0034377832 0.0021556667 -515.5223 0 278700 -515.5223 -515.5223 -2.8135033e-08 -2.4476181e-05 1.8997087e-05 5.3946889e-06 -515.5223 0 278785 -515.5223 -515.5223 -1.3554889e-07 -7.0626474e-07 -1.2090174e-07 4.2051982e-07 -515.5223 0 Loop time of 0.961114 on 1 procs for 813 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 = -515.513727045 -515.522304779 -515.522304779 Force two-norm initial, final = 1.38209 7.3585e-10 Force max component initial, final = 1.30236 5.59091e-10 Final line search alpha, max atom move = 1 5.59091e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81424 | 0.81424 | 0.81424 | 0.0 | 84.72 Neigh | 0.040893 | 0.040893 | 0.040893 | 0.0 | 4.25 Comm | 0.026173 | 0.026173 | 0.026173 | 0.0 | 2.72 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.0788 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 278785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278785 -515.40826 -515.40826 546.34042 -112.71283 87.089154 1664.6449 -515.40826 0 278800 -515.41544 -515.41544 89.163945 71.57544 155.8223 40.0941 -515.41544 0 278900 -515.41687 -515.41687 17.212887 -5.2688235 31.843163 25.064321 -515.41687 0 279000 -515.41688 -515.41688 0.92383215 0.56521674 0.55628404 1.6499957 -515.41688 0 279100 -515.41688 -515.41688 0.39465906 0.28608097 0.68121462 0.2166816 -515.41688 0 279200 -515.41688 -515.41688 -0.032673843 -0.041171211 -0.028610618 -0.0282397 -515.41688 0 279300 -515.41688 -515.41688 -0.050500648 -0.056185853 -0.060058337 -0.035257754 -515.41688 0 279305 -515.41688 -515.41688 0.00086363505 0.0021522166 -0.0010471772 0.0014858657 -515.41688 0 Loop time of 0.604483 on 1 procs for 520 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 = -515.408262546 -515.416883437 -515.416883437 Force two-norm initial, final = 1.39508 8.22312e-06 Force max component initial, final = 1.31755 2.19022e-06 Final line search alpha, max atom move = 1 2.19022e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48788 | 0.48788 | 0.48788 | 0.0 | 80.71 Neigh | 0.042726 | 0.042726 | 0.042726 | 0.0 | 7.07 Comm | 0.016771 | 0.016771 | 0.016771 | 0.0 | 2.77 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.08 Other | | 0.05652 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 279305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279305 -515.31447 -515.31447 511.15915 -87.129904 88.62074 1531.9866 -515.31447 0 279400 -515.32153 -515.32153 -30.788183 -57.923703 -61.572425 27.131578 -515.32153 0 279500 -515.32156 -515.32156 -3.4340889 -3.0324831 -4.2232946 -3.0464889 -515.32156 0 279600 -515.32157 -515.32157 0.34860799 -1.9402633 1.6517254 1.3343619 -515.32157 0 279700 -515.32157 -515.32157 0.10046012 -0.13423596 0.48751472 -0.051898406 -515.32157 0 279800 -515.32157 -515.32157 0.0085499767 0.013509049 -0.010175747 0.022316628 -515.32157 0 279900 -515.32157 -515.32157 2.6398843e-05 6.1765982e-05 9.5464746e-05 -7.80342e-05 -515.32157 0 279939 -515.32157 -515.32157 -9.6733695e-05 -0.00019392878 -6.6964793e-05 -2.930751e-05 -515.32157 0 Loop time of 0.780265 on 1 procs for 634 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 = -515.314467327 -515.32156552 -515.32156552 Force two-norm initial, final = 1.28427 1.90338e-07 Force max component initial, final = 1.21308 1.53632e-07 Final line search alpha, max atom move = 1 1.53632e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64998 | 0.64998 | 0.64998 | 0.0 | 83.30 Neigh | 0.045727 | 0.045727 | 0.045727 | 0.0 | 5.86 Comm | 0.02209 | 0.02209 | 0.02209 | 0.0 | 2.83 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.09 Other | | 0.06168 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 279939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279939 -515.23188 -515.23188 378.43734 -183.14453 18.796358 1299.6602 -515.23188 0 280000 -515.23699 -515.23699 6.0944954 151.17694 -121.97786 -10.915595 -515.23699 0 280100 -515.23711 -515.23711 -2.2645211 -6.459867 0.51275719 -0.84645338 -515.23711 0 280200 -515.23711 -515.23711 1.5342597 1.3261694 3.5348628 -0.25825322 -515.23711 0 280300 -515.23711 -515.23711 1.4071739 7.4537639 3.9334886 -7.1657309 -515.23711 0 280400 -515.23711 -515.23711 0.11830591 0.095668154 0.058052461 0.20119712 -515.23711 0 280500 -515.23711 -515.23711 0.035517924 0.013923214 0.050436017 0.04219454 -515.23711 0 280600 -515.23711 -515.23711 0.0068985618 0.016527748 0.0057709126 -0.0016029753 -515.23711 0 280700 -515.23711 -515.23711 -0.00095773756 -0.00088526694 -0.00099407503 -0.00099387071 -515.23711 0 280800 -515.23711 -515.23711 -1.0904301e-05 -1.8338597e-05 -3.6275782e-07 -1.4011548e-05 -515.23711 0 280900 -515.23711 -515.23711 9.8469237e-08 7.4426405e-08 1.2081117e-07 1.0017014e-07 -515.23711 0 280941 -515.23711 -515.23711 -5.2561766e-09 -4.632858e-09 -5.7756377e-09 -5.3600341e-09 -515.23711 0 Loop time of 1.10353 on 1 procs for 1002 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 = -515.231878183 -515.237112303 -515.237112303 Force two-norm initial, final = 1.09706 9.71997e-12 Force max component initial, final = 1.02951 4.57644e-12 Final line search alpha, max atom move = 1 4.57644e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94804 | 0.94804 | 0.94804 | 0.0 | 85.91 Neigh | 0.034177 | 0.034177 | 0.034177 | 0.0 | 3.10 Comm | 0.029736 | 0.029736 | 0.029736 | 0.0 | 2.69 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.09 Other | | 0.09039 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 280941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280941 -515.16179 -515.16179 309.41819 -155.06582 -17.495658 1100.8161 -515.16179 0 281000 -515.16547 -515.16547 -16.564564 -21.973153 10.77852 -38.499058 -515.16547 0 281100 -515.16554 -515.16554 0.32699077 -3.4034932 1.9444295 2.440036 -515.16554 0 281200 -515.16555 -515.16555 0.036669539 0.1066538 0.027965778 -0.024610956 -515.16555 0 281300 -515.16555 -515.16555 0.0023493931 0.02768999 0.01822214 -0.038863951 -515.16555 0 281354 -515.16555 -515.16555 0.00010314234 0.0011636963 -0.0010500902 0.000195821 -515.16555 0 Loop time of 0.487451 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 = -515.161794338 -515.165545665 -515.165545665 Force two-norm initial, final = 0.928719 1.33269e-06 Force max component initial, final = 0.872266 9.22393e-07 Final line search alpha, max atom move = 1 9.22393e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3955 | 0.3955 | 0.3955 | 0.0 | 81.14 Neigh | 0.035127 | 0.035127 | 0.035127 | 0.0 | 7.21 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 3.07 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.09 Other | | 0.04134 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 281354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281354 -515.10585 -515.10585 267.732 -85.206449 -12.924522 901.32697 -515.10585 0 281400 -515.10829 -515.10829 -52.737017 -94.574629 24.302888 -87.93931 -515.10829 0 281500 -515.10837 -515.10837 -0.4064673 -0.043618983 0.088312389 -1.2640953 -515.10837 0 281600 -515.10837 -515.10837 0.37110758 1.9205023 -1.5235414 0.71636193 -515.10837 0 281700 -515.10837 -515.10837 -0.23376621 -0.17443157 -0.34447817 -0.1823889 -515.10837 0 281800 -515.10837 -515.10837 8.0834225e-05 8.7108289e-05 1.7088334e-05 0.00013830605 -515.10837 0 281877 -515.10837 -515.10837 -3.2725244e-05 9.7744274e-05 -0.00012866517 -6.7254841e-05 -515.10837 0 Loop time of 0.563727 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.105848591 -515.108370842 -515.108370842 Force two-norm initial, final = 0.756371 1.40232e-07 Force max component initial, final = 0.714381 1.02003e-07 Final line search alpha, max atom move = 1 1.02003e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4778 | 0.4778 | 0.4778 | 0.0 | 84.76 Neigh | 0.021487 | 0.021487 | 0.021487 | 0.0 | 3.81 Comm | 0.016172 | 0.016172 | 0.016172 | 0.0 | 2.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.04763 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 281877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281877 -515.06489 -515.06489 225.96132 -3.6361994 -10.130139 691.65029 -515.06489 0 281900 -515.06622 -515.06622 -45.922326 -87.29636 -20.707407 -29.763212 -515.06622 0 282000 -515.06638 -515.06638 2.7370297 -3.8612768 12.45984 -0.38747352 -515.06638 0 282100 -515.06638 -515.06638 -0.019422108 -0.62077508 0.25699027 0.30551849 -515.06638 0 282200 -515.06638 -515.06638 -0.0035367521 -0.0032351752 0.0023067178 -0.009681799 -515.06638 0 282246 -515.06638 -515.06638 0.0011177511 0.00049244616 0.0016878654 0.0011729416 -515.06638 0 Loop time of 0.447726 on 1 procs for 369 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.064885138 -515.066382403 -515.066382403 Force two-norm initial, final = 0.577891 4.13412e-06 Force max component initial, final = 0.548318 1.33836e-06 Final line search alpha, max atom move = 1 1.33836e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36259 | 0.36259 | 0.36259 | 0.0 | 80.99 Neigh | 0.033242 | 0.033242 | 0.033242 | 0.0 | 7.42 Comm | 0.013527 | 0.013527 | 0.013527 | 0.0 | 3.02 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.10 Other | | 0.03786 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 282246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282246 -515.03941 -515.03941 175.49688 63.026947 -8.5793879 472.04307 -515.03941 0 282300 -515.0401 -515.0401 -9.5325492 -19.508887 -11.490347 2.401587 -515.0401 0 282400 -515.04011 -515.04011 -1.0896108 -4.7063015 2.6204989 -1.1830298 -515.04011 0 282500 -515.04011 -515.04011 -0.81530732 -1.0030233 -1.1136556 -0.32924308 -515.04011 0 282600 -515.04011 -515.04011 -0.85813993 -0.83069386 -1.1559141 -0.5878118 -515.04011 0 282700 -515.04011 -515.04011 -0.00027822546 -0.00028373332 -0.00033053417 -0.0002204089 -515.04011 0 282762 -515.04011 -515.04011 -1.3224442e-05 -2.6814099e-05 7.8702255e-06 -2.0729452e-05 -515.04011 0 Loop time of 0.54515 on 1 procs for 516 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.039410613 -515.040113413 -515.040113413 Force two-norm initial, final = 0.397481 9.70884e-08 Force max component initial, final = 0.374291 2.12639e-08 Final line search alpha, max atom move = 1 2.12639e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46557 | 0.46557 | 0.46557 | 0.0 | 85.40 Neigh | 0.01731 | 0.01731 | 0.01731 | 0.0 | 3.18 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 2.80 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.10 Other | | 0.04634 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 282762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282762 -515.02749 -515.02749 50.88288 -40.181 -10.389532 203.21917 -515.02749 0 282800 -515.02762 -515.02762 -6.7889267 -9.8427453 -3.4753528 -7.0486821 -515.02762 0 282900 -515.02763 -515.02763 0.13755047 0.23412949 -0.18650776 0.36502968 -515.02763 0 283000 -515.02763 -515.02763 -0.00072708793 -0.046800687 0.11440015 -0.069780725 -515.02763 0 283100 -515.02763 -515.02763 0.092585407 0.076371172 0.098241095 0.10314395 -515.02763 0 283150 -515.02763 -515.02763 0.0063866349 0.0028112129 0.010717117 0.0056315745 -515.02763 0 Loop time of 0.435797 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.027489784 -515.027625538 -515.027625538 Force two-norm initial, final = 0.173224 1.00698e-05 Force max component initial, final = 0.161159 8.49943e-06 Final line search alpha, max atom move = 1 8.49943e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36976 | 0.36976 | 0.36976 | 0.0 | 84.85 Neigh | 0.014482 | 0.014482 | 0.014482 | 0.0 | 3.32 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 2.87 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.10 Other | | 0.03855 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 283150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283150 -515.02778 -515.02778 -4.1469613 9.9792641 -10.746095 -11.674053 -515.02778 0 283200 -515.02778 -515.02778 0.074458424 0.2794293 -0.51915075 0.46309672 -515.02778 0 283300 -515.02778 -515.02778 0.0021934683 0.0053240981 0.00097777027 0.00027853657 -515.02778 0 283400 -515.02778 -515.02778 0.00016818781 -0.00051449772 0.00031084295 0.00070821818 -515.02778 0 283476 -515.02778 -515.02778 0.00011506701 3.675616e-05 0.00023274551 7.5699371e-05 -515.02778 0 Loop time of 0.35702 on 1 procs for 326 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.027776431 -515.027776737 -515.027776737 Force two-norm initial, final = 0.0149927 1.96829e-07 Force max component initial, final = 0.00925832 1.84583e-07 Final line search alpha, max atom move = 1 1.84583e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31282 | 0.31282 | 0.31282 | 0.0 | 87.62 Neigh | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.30 Comm | 0.0097876 | 0.0097876 | 0.0097876 | 0.0 | 2.74 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.11 Other | | 0.03287 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 283476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283476 -515.04043 -515.04043 -57.585627 59.436315 -10.903779 -221.28942 -515.04043 0 283500 -515.04057 -515.04057 20.538004 -4.6680724 -3.8107205 70.092805 -515.04057 0 283600 -515.04059 -515.04059 -2.2561494 -3.1715505 -4.4179486 0.82105084 -515.04059 0 283700 -515.04059 -515.04059 -0.78377161 -1.2092044 -1.2356304 0.093519866 -515.04059 0 283800 -515.04059 -515.04059 -0.31506358 0.051594369 -0.37550298 -0.62128212 -515.04059 0 283900 -515.04059 -515.04059 -0.0024793541 -0.0020038471 -0.0087933556 0.0033591403 -515.04059 0 283946 -515.04059 -515.04059 0.0004815978 0.0026243278 -0.0046085807 0.0034290463 -515.04059 0 Loop time of 0.518932 on 1 procs for 470 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.040430619 -515.040588353 -515.040588353 Force two-norm initial, final = 0.190615 5.73706e-06 Force max component initial, final = 0.175497 3.65473e-06 Final line search alpha, max atom move = 1 3.65473e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44102 | 0.44102 | 0.44102 | 0.0 | 84.99 Neigh | 0.016468 | 0.016468 | 0.016468 | 0.0 | 3.17 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 2.86 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.10 Other | | 0.04599 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 283946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283946 -515.06666 -515.06666 -176.9606 -46.157334 -11.685188 -473.03928 -515.06666 0 284000 -515.06738 -515.06738 -20.044864 8.0950668 -2.6270309 -65.602628 -515.06738 0 284100 -515.0674 -515.0674 0.45431751 0.61608466 0.0044608028 0.74240706 -515.0674 0 284200 -515.0674 -515.0674 0.16518664 0.34341719 -0.0042295272 0.15637227 -515.0674 0 284300 -515.0674 -515.0674 -0.06936421 -0.068963342 -0.06473672 -0.074392569 -515.0674 0 284358 -515.0674 -515.0674 0.019987259 0.026555077 0.02767796 0.0057287393 -515.0674 0 Loop time of 0.447622 on 1 procs for 412 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.066663472 -515.067401786 -515.067401786 Force two-norm initial, final = 0.396414 5.41815e-05 Force max component initial, final = 0.375131 2.19457e-05 Final line search alpha, max atom move = 1 2.19457e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37461 | 0.37461 | 0.37461 | 0.0 | 83.69 Neigh | 0.020706 | 0.020706 | 0.020706 | 0.0 | 4.63 Comm | 0.013235 | 0.013235 | 0.013235 | 0.0 | 2.96 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.09 Other | | 0.03859 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 284358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284358 -515.10853 -515.10853 -219.22869 17.551193 -8.8133443 -666.42391 -515.10853 0 284400 -515.10991 -515.10991 12.506945 28.790346 -2.5441717 11.274663 -515.10991 0 284500 -515.11003 -515.11003 -0.65732432 -0.52749271 -0.63214939 -0.81233087 -515.11003 0 284600 -515.11003 -515.11003 -0.46007372 -0.9289566 0.27176785 -0.72303241 -515.11003 0 284700 -515.11003 -515.11003 -0.4884258 -0.14044895 -1.221462 -0.10336642 -515.11003 0 284800 -515.11003 -515.11003 0.045865401 0.013541902 0.074908436 0.049145866 -515.11003 0 284900 -515.11003 -515.11003 0.0039653244 0.0046385217 0.0010145336 0.0062429178 -515.11003 0 285000 -515.11003 -515.11003 2.4325464e-05 2.2939929e-05 2.2194137e-05 2.7842328e-05 -515.11003 0 285100 -515.11003 -515.11003 1.7198083e-07 1.3519596e-06 4.8960963e-07 -1.3256267e-06 -515.11003 0 285200 -515.11003 -515.11003 -1.5686773e-08 -5.4077775e-08 -1.5504531e-08 2.2521987e-08 -515.11003 0 285248 -515.11003 -515.11003 -2.1242153e-08 -6.7068913e-09 -4.1454098e-08 -1.5565469e-08 -515.11003 0 Loop time of 0.963969 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.108530677 -515.110032165 -515.110032165 Force two-norm initial, final = 0.556734 3.57825e-11 Force max component initial, final = 0.52841 3.28625e-11 Final line search alpha, max atom move = 1 3.28625e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82122 | 0.82122 | 0.82122 | 0.0 | 85.19 Neigh | 0.027905 | 0.027905 | 0.027905 | 0.0 | 2.89 Comm | 0.027806 | 0.027806 | 0.027806 | 0.0 | 2.88 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.10 Other | | 0.08591 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 285248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285248 -515.16548 -515.16548 -250.35808 95.176881 -4.2714666 -841.97965 -515.16548 0 285300 -515.16786 -515.16786 13.588346 20.044078 9.8491651 10.871794 -515.16786 0 285400 -515.16794 -515.16794 0.041717106 -4.456828 1.475989 3.1059903 -515.16794 0 285500 -515.16794 -515.16794 0.17994187 0.12783432 0.025403387 0.38658789 -515.16794 0 285557 -515.16794 -515.16794 -0.02392195 -0.05137196 -0.031027556 0.010633667 -515.16794 0 Loop time of 0.36421 on 1 procs for 309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.165476473 -515.167936868 -515.167936868 Force two-norm initial, final = 0.707828 6.32653e-05 Force max component initial, final = 0.66748 4.0714e-05 Final line search alpha, max atom move = 1 4.0714e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28112 | 0.28112 | 0.28112 | 0.0 | 77.19 Neigh | 0.041754 | 0.041754 | 0.041754 | 0.0 | 11.46 Comm | 0.011948 | 0.011948 | 0.011948 | 0.0 | 3.28 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.08 Other | | 0.02901 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 285557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285557 -515.23674 -515.23674 -279.09285 161.40709 2.3365065 -1001.0222 -515.23674 0 285600 -515.24016 -515.24016 48.601174 21.995865 70.54297 53.264689 -515.24016 0 285700 -515.24031 -515.24031 -4.8166578 -1.664844 -3.6911924 -9.093937 -515.24031 0 285800 -515.24032 -515.24032 -0.27750541 -0.54980205 -1.3512781 1.0685639 -515.24032 0 285900 -515.24032 -515.24032 -0.083828692 -0.21258333 0.01605015 -0.054952895 -515.24032 0 286000 -515.24032 -515.24032 -1.6232548e-05 2.3586759e-05 -4.7520713e-05 -2.4763691e-05 -515.24032 0 286100 -515.24032 -515.24032 -1.2098288e-05 -2.1042609e-05 -4.0429998e-06 -1.1209255e-05 -515.24032 0 286200 -515.24032 -515.24032 -1.2011074e-07 -9.3279782e-08 -1.1774247e-07 -1.4930998e-07 -515.24032 0 286213 -515.24032 -515.24032 -1.5792538e-08 -6.8313798e-09 -2.6192997e-08 -1.4353238e-08 -515.24032 0 Loop time of 0.713148 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.23674435 -515.240319602 -515.240319602 Force two-norm initial, final = 0.847268 2.83455e-11 Force max component initial, final = 0.793378 2.07544e-11 Final line search alpha, max atom move = 1 2.07544e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59556 | 0.59556 | 0.59556 | 0.0 | 83.51 Neigh | 0.034576 | 0.034576 | 0.034576 | 0.0 | 4.85 Comm | 0.020769 | 0.020769 | 0.020769 | 0.0 | 2.91 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.10 Other | | 0.06141 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 286213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286213 -515.32067 -515.32067 -349.2055 171.1827 -53.584725 -1165.2145 -515.32067 0 286300 -515.32557 -515.32557 -29.754618 4.4522643 -101.53532 7.8191994 -515.32557 0 286400 -515.32561 -515.32561 -0.38560831 -4.637844 2.3519284 1.1290907 -515.32561 0 286500 -515.32561 -515.32561 1.5310858 3.0201566 0.46252109 1.1105798 -515.32561 0 286600 -515.32561 -515.32561 0.041019607 0.15255344 0.042771358 -0.072265977 -515.32561 0 286697 -515.32561 -515.32561 -0.00043268119 -0.0022568154 -0.0020541722 0.003012944 -515.32561 0 Loop time of 0.555902 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.320673423 -515.325609307 -515.325609307 Force two-norm initial, final = 0.986095 7.84435e-06 Force max component initial, final = 0.92327 2.38753e-06 Final line search alpha, max atom move = 1 2.38753e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45128 | 0.45128 | 0.45128 | 0.0 | 81.18 Neigh | 0.040517 | 0.040517 | 0.040517 | 0.0 | 7.29 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 3.05 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.04658 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 286697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286697 -515.41545 -515.41545 -442.73298 94.179005 -92.675446 -1329.7025 -515.41545 0 286700 -515.41679 -515.41679 335.11484 -963.75006 -40.400427 2009.495 -515.41679 0 286800 -515.42183 -515.42183 -41.40493 -39.857775 -70.849666 -13.507349 -515.42183 0 286900 -515.42185 -515.42185 -0.69857952 -0.13090029 0.26740859 -2.2322469 -515.42185 0 287000 -515.42185 -515.42185 -0.58800609 -0.79345654 -0.84892494 -0.12163679 -515.42185 0 287100 -515.42185 -515.42185 -0.37596757 -1.8497321 -0.98038359 1.702213 -515.42185 0 287200 -515.42185 -515.42185 0.011298741 0.05889555 -0.063259105 0.03825978 -515.42185 0 287300 -515.42185 -515.42185 0.0073128918 0.0057655578 0.011099181 0.0050739366 -515.42185 0 287397 -515.42185 -515.42185 -1.918401e-05 -4.1891624e-05 4.2925764e-07 -1.6089665e-05 -515.42185 0 Loop time of 0.745909 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.415446279 -515.42184708 -515.42184708 Force two-norm initial, final = 1.11812 5.08307e-08 Force max component initial, final = 1.05328 3.31673e-08 Final line search alpha, max atom move = 1 3.31673e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61318 | 0.61318 | 0.61318 | 0.0 | 82.21 Neigh | 0.048263 | 0.048263 | 0.048263 | 0.0 | 6.47 Comm | 0.022467 | 0.022467 | 0.022467 | 0.0 | 3.01 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.06122 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 287397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287397 -515.51974 -515.51974 -512.0904 68.640921 -87.909088 -1517.003 -515.51974 0 287400 -515.5212 -515.5212 420.15248 -822.29555 -126.14501 2208.898 -515.5212 0 287500 -515.52761 -515.52761 -3.3852555 -23.503417 0.67174263 12.675908 -515.52761 0 287600 -515.52765 -515.52765 1.7950442 2.6667952 3.2344857 -0.51614818 -515.52765 0 287700 -515.52765 -515.52765 -0.21519444 -0.13163313 -1.7036617 1.1897115 -515.52765 0 287800 -515.52765 -515.52765 0.050392306 0.046475523 0.23851509 -0.13381369 -515.52765 0 287900 -515.52765 -515.52765 0.015468506 0.1044318 -0.026065902 -0.031960382 -515.52765 0 288000 -515.52765 -515.52765 0.013501936 0.00070695407 0.021019593 0.018779259 -515.52765 0 288100 -515.52765 -515.52765 0.00034322907 -0.002141964 0.0016776964 0.0014939549 -515.52765 0 288200 -515.52765 -515.52765 2.0068435e-07 -3.4556735e-06 -5.8755295e-08 4.1164818e-06 -515.52765 0 288250 -515.52765 -515.52765 -1.8692634e-08 -2.104714e-08 -1.8062627e-08 -1.6968133e-08 -515.52765 0 Loop time of 0.949463 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.519739053 -515.527650899 -515.527650899 Force two-norm initial, final = 1.2663 4.03132e-11 Force max component initial, final = 1.20119 1.66565e-11 Final line search alpha, max atom move = 1 1.66565e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79432 | 0.79432 | 0.79432 | 0.0 | 83.66 Neigh | 0.043852 | 0.043852 | 0.043852 | 0.0 | 4.62 Comm | 0.027624 | 0.027624 | 0.027624 | 0.0 | 2.91 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.10 Other | | 0.08256 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288250 -515.63054 -515.63054 -580.89087 37.200829 -64.918028 -1714.9554 -515.63054 0 288300 -515.63901 -515.63901 20.922698 21.776564 18.979678 22.011852 -515.63901 0 288400 -515.63951 -515.63951 9.4491934 16.083262 12.140756 0.12356295 -515.63951 0 288500 -515.63953 -515.63953 -2.9203761 -1.1970243 -5.1610317 -2.4030723 -515.63953 0 288600 -515.63953 -515.63953 0.031056513 -0.011116462 0.12737075 -0.023084751 -515.63953 0 288700 -515.63953 -515.63953 0.078800077 0.18108027 -0.032425129 0.087745085 -515.63953 0 288789 -515.63953 -515.63953 0.068269361 0.042517691 0.089852094 0.072438299 -515.63953 0 Loop time of 0.594404 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630544193 -515.639526142 -515.639526142 Force two-norm initial, final = 1.41862 0.000107707 Force max component initial, final = 1.35736 7.10864e-05 Final line search alpha, max atom move = 1 7.10864e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4755 | 0.4755 | 0.4755 | 0.0 | 80.00 Neigh | 0.050801 | 0.050801 | 0.050801 | 0.0 | 8.55 Comm | 0.018632 | 0.018632 | 0.018632 | 0.0 | 3.13 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.08 Other | | 0.04888 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288789 -515.74001 -515.74001 -530.08963 31.731188 -28.67171 -1593.3284 -515.74001 0 288800 -515.74624 -515.74624 -38.18576 -147.6921 79.526399 -46.391578 -515.74624 0 288900 -515.7477 -515.7477 -49.649844 -76.014193 0.69559457 -73.630934 -515.7477 0 289000 -515.74776 -515.74776 -0.49198485 0.43653697 -0.42430484 -1.4881867 -515.74776 0 289078 -515.74776 -515.74776 -0.018081983 -0.023590096 0.017170573 -0.047826427 -515.74776 0 Loop time of 0.351156 on 1 procs for 289 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740011229 -515.747760059 -515.747760059 Force two-norm initial, final = 1.3186 6.11879e-05 Force max component initial, final = 1.26054 3.78429e-05 Final line search alpha, max atom move = 1 3.78429e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26719 | 0.26719 | 0.26719 | 0.0 | 76.09 Neigh | 0.04353 | 0.04353 | 0.04353 | 0.0 | 12.40 Comm | 0.01176 | 0.01176 | 0.01176 | 0.0 | 3.35 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.09 Other | | 0.0283 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 95 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289078 -515.83474 -515.83474 -435.36561 -3.1170297 20.918716 -1323.8985 -515.83474 0 289100 -515.83954 -515.83954 98.036068 185.57148 13.992061 94.544665 -515.83954 0 289200 -515.84008 -515.84008 8.0134306 1.5360348 13.328614 9.1756426 -515.84008 0 289300 -515.84009 -515.84009 0.18409888 0.2489865 0.17504847 0.12826169 -515.84009 0 289394 -515.84009 -515.84009 0.057313764 0.049395196 0.095364767 0.027181327 -515.84009 0 Loop time of 0.384196 on 1 procs for 316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834739043 -515.84008834 -515.84008834 Force two-norm initial, final = 1.09668 0.000103151 Force max component initial, final = 1.04699 7.53943e-05 Final line search alpha, max atom move = 1 7.53943e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30345 | 0.30345 | 0.30345 | 0.0 | 78.98 Neigh | 0.035244 | 0.035244 | 0.035244 | 0.0 | 9.17 Comm | 0.012299 | 0.012299 | 0.012299 | 0.0 | 3.20 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.09 Other | | 0.03278 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 289394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289394 -515.90169 -515.90169 -302.21472 -67.115716 83.144249 -922.67271 -515.90169 0 289400 -515.90339 -515.90339 21.465172 0.45728268 3.3032205 60.635013 -515.90339 0 289500 -515.90423 -515.90423 7.0340524 29.397102 -5.6251094 -2.6698354 -515.90423 0 289600 -515.90424 -515.90424 0.50464467 -0.15319766 -1.1516402 2.8187718 -515.90424 0 289700 -515.90424 -515.90424 0.079244669 -1.7762738 1.8981741 0.11583374 -515.90424 0 289800 -515.90424 -515.90424 -0.0073300674 0.045797701 0.0049852175 -0.072773121 -515.90424 0 289900 -515.90424 -515.90424 -0.0014227062 -0.0052485031 -0.0017406041 0.0027209885 -515.90424 0 290000 -515.90424 -515.90424 0.00010825677 0.00016819777 0.00010076614 5.580641e-05 -515.90424 0 290100 -515.90424 -515.90424 -4.3241365e-07 -4.2879253e-07 -4.4334397e-07 -4.2510446e-07 -515.90424 0 290138 -515.90424 -515.90424 2.9293802e-09 8.8121823e-08 -6.7770902e-08 -1.156278e-08 -515.90424 0 Loop time of 0.829235 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.901688431 -515.904242159 -515.904242159 Force two-norm initial, final = 0.769069 1.81367e-10 Force max component initial, final = 0.729465 6.96511e-11 Final line search alpha, max atom move = 1 6.96511e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69401 | 0.69401 | 0.69401 | 0.0 | 83.69 Neigh | 0.035795 | 0.035795 | 0.035795 | 0.0 | 4.32 Comm | 0.024687 | 0.024687 | 0.024687 | 0.0 | 2.98 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.10 Other | | 0.07379 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 290138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290138 -515.93089 -515.93089 -159.50161 -165.94254 119.63065 -432.19294 -515.93089 0 290200 -515.9314 -515.9314 -9.0953494 -13.950831 -26.754906 13.419689 -515.9314 0 290300 -515.93142 -515.93142 1.8111348 0.63253827 3.9261798 0.87468646 -515.93142 0 290400 -515.93142 -515.93142 0.97177774 1.3303497 1.3449303 0.24005319 -515.93142 0 290500 -515.93142 -515.93142 -0.97667788 -1.1252993 -1.2445335 -0.56020081 -515.93142 0 290600 -515.93142 -515.93142 0.053858217 0.052611262 0.15786467 -0.048901286 -515.93142 0 290700 -515.93142 -515.93142 -9.5578845e-05 0.013580489 -0.013405635 -0.00046159078 -515.93142 0 290748 -515.93142 -515.93142 -0.0015366414 -0.0037803088 0.001737261 -0.0025668765 -515.93142 0 Loop time of 0.687466 on 1 procs for 610 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.93088939 -515.931423788 -515.931423788 Force two-norm initial, final = 0.392015 4.35766e-06 Force max component initial, final = 0.341624 2.98792e-06 Final line search alpha, max atom move = 1 2.98792e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56419 | 0.56419 | 0.56419 | 0.0 | 82.07 Neigh | 0.041956 | 0.041956 | 0.041956 | 0.0 | 6.10 Comm | 0.020991 | 0.020991 | 0.020991 | 0.0 | 3.05 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.10 Other | | 0.05955 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290748 -515.92052 -515.92052 -37.975679 -295.32414 108.41897 72.978138 -515.92052 0 290800 -515.92057 -515.92057 -2.1327765 -6.3811678 1.2764573 -1.293619 -515.92057 0 290900 -515.92057 -515.92057 -1.789929 -1.8105096 -3.0766555 -0.48262191 -515.92057 0 291000 -515.92057 -515.92057 -0.65547956 -0.25762572 -0.83262234 -0.87619063 -515.92057 0 291100 -515.92057 -515.92057 -0.18836084 -0.31139755 0.057420542 -0.3111055 -515.92057 0 291200 -515.92057 -515.92057 -0.0040754453 -0.0069289357 -0.0073300584 0.0020326584 -515.92057 0 291277 -515.92057 -515.92057 -5.7669514e-06 -9.001398e-05 0.00014660283 -7.3889702e-05 -515.92057 0 Loop time of 0.532534 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.920522846 -515.920568585 -515.920568585 Force two-norm initial, final = 0.25664 2.78297e-07 Force max component initial, final = 0.233413 1.15858e-07 Final line search alpha, max atom move = 1 1.15858e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46807 | 0.46807 | 0.46807 | 0.0 | 87.89 Neigh | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.28 Comm | 0.014643 | 0.014643 | 0.014643 | 0.0 | 2.75 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.10 Other | | 0.04768 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291277 -515.8755 -515.8755 135.70729 -333.51807 172.97645 567.66349 -515.8755 0 291300 -515.87647 -515.87647 -70.228062 -86.799145 44.352892 -168.23793 -515.87647 0 291400 -515.87655 -515.87655 1.6375484 0.34887088 2.1581628 2.4056115 -515.87655 0 291500 -515.87655 -515.87655 -0.2153503 -0.16067868 -0.48748536 0.0021131271 -515.87655 0 291600 -515.87655 -515.87655 -0.042549042 -0.058156578 -0.023758338 -0.04573221 -515.87655 0 291673 -515.87655 -515.87655 -0.0073666559 -0.0077697412 -0.0074246062 -0.0069056203 -515.87655 0 Loop time of 0.45288 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.875501718 -515.876550505 -515.876550505 Force two-norm initial, final = 0.559857 1.01971e-05 Force max component initial, final = 0.448652 6.14253e-06 Final line search alpha, max atom move = 1 6.14253e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37464 | 0.37464 | 0.37464 | 0.0 | 82.72 Neigh | 0.024627 | 0.024627 | 0.024627 | 0.0 | 5.44 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 2.99 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.10 Other | | 0.03954 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 291673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291673 -515.80627 -515.80627 272.5076 -340.10837 212.97332 944.65785 -515.80627 0 291700 -515.80875 -515.80875 -1.8905964 26.911356 -33.066736 0.48359049 -515.80875 0 291800 -515.80896 -515.80896 -2.8611717 10.277557 5.7777352 -24.638808 -515.80896 0 291900 -515.80896 -515.80896 1.9301583 1.5800662 3.9701166 0.24029231 -515.80896 0 292000 -515.80896 -515.80896 0.27923807 0.77995172 -0.73268893 0.79045141 -515.80896 0 292100 -515.80896 -515.80896 -0.1260044 -0.090946598 -0.19455857 -0.09250803 -515.80896 0 292200 -515.80896 -515.80896 -0.0051108569 -0.012291186 -0.0074120793 0.0043706949 -515.80896 0 292300 -515.80896 -515.80896 -8.8452178e-06 0.00011968599 -0.00020396808 5.7746435e-05 -515.80896 0 292322 -515.80896 -515.80896 -1.5852647e-06 -1.3704529e-05 4.0965965e-06 4.8521383e-06 -515.80896 0 Loop time of 0.719453 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806270258 -515.808960598 -515.808960598 Force two-norm initial, final = 0.849127 1.55021e-08 Force max component initial, final = 0.746677 1.08365e-08 Final line search alpha, max atom move = 1 1.08365e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59532 | 0.59532 | 0.59532 | 0.0 | 82.75 Neigh | 0.04116 | 0.04116 | 0.04116 | 0.0 | 5.72 Comm | 0.021406 | 0.021406 | 0.021406 | 0.0 | 2.98 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.06075 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 292322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292322 -515.74601 -515.74601 367.43399 87.020295 43.519682 971.76198 -515.74601 0 292400 -515.74861 -515.74861 11.300393 19.320991 28.216996 -13.636809 -515.74861 0 292500 -515.74863 -515.74863 1.4991611 0.55888814 1.9085671 2.0300282 -515.74863 0 292600 -515.74863 -515.74863 2.9363991 2.6135217 4.7163181 1.4793575 -515.74863 0 292700 -515.74863 -515.74863 0.063078397 0.082225669 0.080078336 0.026931186 -515.74863 0 292800 -515.74863 -515.74863 -0.015109948 -0.02179309 -0.0047378962 -0.018798857 -515.74863 0 292900 -515.74863 -515.74863 -4.7801768e-07 9.7874892e-06 -4.3819212e-06 -6.839621e-06 -515.74863 0 293000 -515.74863 -515.74863 2.4490009e-07 2.7965554e-07 1.9817769e-07 2.5686705e-07 -515.74863 0 293002 -515.74863 -515.74863 1.1596736e-08 -6.0222623e-08 1.7480975e-06 -1.6530846e-06 -515.74863 0 Loop time of 0.731055 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.746009215 -515.748633131 -515.748633131 Force two-norm initial, final = 0.810003 1.91119e-09 Force max component initial, final = 0.768237 1.38234e-09 Final line search alpha, max atom move = 1 1.38234e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60586 | 0.60586 | 0.60586 | 0.0 | 82.88 Neigh | 0.041334 | 0.041334 | 0.041334 | 0.0 | 5.65 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 2.98 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.09 Other | | 0.06129 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 293002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293002 -515.65802 -515.65802 406.07428 -278.45643 203.62293 1293.0563 -515.65802 0 293100 -515.66275 -515.66275 5.2260094 -13.554025 -6.457125 35.689178 -515.66275 0 293200 -515.66279 -515.66279 -0.09393565 -0.0013548261 -0.91644032 0.63598819 -515.66279 0 293300 -515.66279 -515.66279 0.00090985051 0.0052771202 0.0051922007 -0.0077397693 -515.66279 0 293368 -515.66279 -515.66279 0.01704849 0.027662166 0.025899824 -0.0024165203 -515.66279 0 Loop time of 0.421476 on 1 procs for 366 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.658015349 -515.662788303 -515.662788303 Force two-norm initial, final = 1.1099 3.15569e-05 Force max component initial, final = 1.02248 2.18835e-05 Final line search alpha, max atom move = 1 2.18835e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33827 | 0.33827 | 0.33827 | 0.0 | 80.26 Neigh | 0.035191 | 0.035191 | 0.035191 | 0.0 | 8.35 Comm | 0.012938 | 0.012938 | 0.012938 | 0.0 | 3.07 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.09 Other | | 0.03465 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 293368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293368 -515.57327 -515.57327 443.11084 -212.02903 197.79714 1343.5644 -515.57327 0 293400 -515.57791 -515.57791 -291.65877 -70.258622 -452.4093 -352.30839 -515.57791 0 293500 -515.57829 -515.57829 3.0174523 5.9944508 4.0918708 -1.0339646 -515.57829 0 293600 -515.5783 -515.5783 0.85383021 0.42934709 0.41236371 1.7197798 -515.5783 0 293700 -515.5783 -515.5783 -0.43928652 -0.6714097 -0.39114626 -0.2553036 -515.5783 0 293760 -515.5783 -515.5783 0.00064143379 0.0070783207 -0.011869178 0.006715159 -515.5783 0 Loop time of 0.464936 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.573273036 -515.578296461 -515.578296461 Force two-norm initial, final = 1.13938 1.33129e-05 Force max component initial, final = 1.0627 9.39048e-06 Final line search alpha, max atom move = 1 9.39048e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36798 | 0.36798 | 0.36798 | 0.0 | 79.15 Neigh | 0.043641 | 0.043641 | 0.043641 | 0.0 | 9.39 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 3.13 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.09 Other | | 0.03825 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293760 -515.498 -515.498 455.02651 -115.60734 187.40609 1293.2808 -515.498 0 293800 -515.50236 -515.50236 11.235026 10.621256 15.423848 7.6599733 -515.50236 0 293900 -515.50256 -515.50256 -10.92347 -4.4425251 -9.8255234 -18.502361 -515.50256 0 294000 -515.50256 -515.50256 -2.4613135 0.15850104 0.13156772 -7.6740094 -515.50256 0 294100 -515.50256 -515.50256 0.53221119 1.3499357 0.60921754 -0.36251969 -515.50256 0 294200 -515.50256 -515.50256 0.062680336 0.034658934 -0.14908643 0.3024685 -515.50256 0 294300 -515.50256 -515.50256 0.013870126 0.062427557 -0.012133098 -0.0086840803 -515.50256 0 294400 -515.50256 -515.50256 0.0020464584 -0.0026156548 -0.00021301311 0.0089680431 -515.50256 0 294404 -515.50256 -515.50256 0.010887697 0.011125114 0.0059514423 0.015586535 -515.50256 0 Loop time of 0.705157 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.498000441 -515.502563835 -515.502563835 Force two-norm initial, final = 1.08638 1.73339e-05 Force max component initial, final = 1.02324 1.23313e-05 Final line search alpha, max atom move = 1 1.23313e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57551 | 0.57551 | 0.57551 | 0.0 | 81.61 Neigh | 0.048424 | 0.048424 | 0.048424 | 0.0 | 6.87 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 3.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.0591 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 101 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 : 294404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294404 -515.43591 -515.43591 371.48607 -155.24803 143.97558 1125.7307 -515.43591 0 294500 -515.43927 -515.43927 3.9510464 4.5526947 2.6487794 4.651665 -515.43927 0 294600 -515.43928 -515.43928 1.2091392 -0.0079067249 1.6103916 2.0249327 -515.43928 0 294700 -515.43928 -515.43928 1.0494268 1.797174 -0.095037052 1.4461435 -515.43928 0 294800 -515.43928 -515.43928 2.2704982 1.9412773 2.9123454 1.9578718 -515.43928 0 294900 -515.43928 -515.43928 0.042617371 -0.16933215 0.2609004 0.036283867 -515.43928 0 294971 -515.43928 -515.43928 -0.00055621191 -0.0038460733 0.0003577385 0.001819699 -515.43928 0 Loop time of 0.658558 on 1 procs for 567 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.435913926 -515.439280695 -515.439280695 Force two-norm initial, final = 0.946128 6.01848e-06 Force max component initial, final = 0.890958 3.04502e-06 Final line search alpha, max atom move = 1 3.04502e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54576 | 0.54576 | 0.54576 | 0.0 | 82.87 Neigh | 0.034961 | 0.034961 | 0.034961 | 0.0 | 5.31 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 2.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.09 Other | | 0.05748 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294971 -515.38716 -515.38716 331.94582 -78.678451 120.79848 953.71743 -515.38716 0 295000 -515.38936 -515.38936 81.21986 200.45523 104.81552 -61.611177 -515.38936 0 295100 -515.38951 -515.38951 -0.34660163 -1.3132761 -0.50287827 0.77634951 -515.38951 0 295200 -515.38951 -515.38951 -0.076097654 -0.023196349 -0.22692441 0.021827799 -515.38951 0 295300 -515.38951 -515.38951 -0.029168013 -0.058258456 -0.10521566 0.075970082 -515.38951 0 295400 -515.38951 -515.38951 -0.0017812101 -0.0060722305 0.0039771021 -0.0032485018 -515.38951 0 295401 -515.38951 -515.38951 0.0006852865 0.0071443316 0.0054751535 -0.010563626 -515.38951 0 Loop time of 0.488711 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.387164917 -515.389512029 -515.389512029 Force two-norm initial, final = 0.794798 1.15992e-05 Force max component initial, final = 0.755019 8.36243e-06 Final line search alpha, max atom move = 1 8.36243e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39922 | 0.39922 | 0.39922 | 0.0 | 81.69 Neigh | 0.033083 | 0.033083 | 0.033083 | 0.0 | 6.77 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 3.03 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.09 Other | | 0.04106 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 295401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295401 -515.3537 -515.3537 287.49423 23.853885 91.492215 747.13659 -515.3537 0 295500 -515.35512 -515.35512 7.2719409 12.74943 4.6608169 4.4055755 -515.35512 0 295600 -515.35513 -515.35513 -1.0937169 -2.3206286 -0.26106657 -0.69945573 -515.35513 0 295700 -515.35513 -515.35513 -0.75755053 -1.6988407 -0.44065057 -0.1331603 -515.35513 0 295800 -515.35513 -515.35513 0.064188171 0.08455162 0.11907936 -0.011066466 -515.35513 0 295881 -515.35513 -515.35513 -0.062578107 -0.056836955 -0.0083593532 -0.12253801 -515.35513 0 Loop time of 0.487765 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.353695751 -515.355130475 -515.355130475 Force two-norm initial, final = 0.618831 0.000108817 Force max component initial, final = 0.59162 9.70305e-05 Final line search alpha, max atom move = 1 9.70305e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39935 | 0.39935 | 0.39935 | 0.0 | 81.87 Neigh | 0.034418 | 0.034418 | 0.034418 | 0.0 | 7.06 Comm | 0.014601 | 0.014601 | 0.014601 | 0.0 | 2.99 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.03886 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 295881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295881 -515.33563 -515.33563 129.39017 -4.906516 35.623174 357.45385 -515.33563 0 295900 -515.33596 -515.33596 -10.632472 2.017155 35.465547 -69.380117 -515.33596 0 296000 -515.33601 -515.33601 -3.2356691 -2.9578549 -1.4313147 -5.3178377 -515.33601 0 296100 -515.33601 -515.33601 -1.0631981 -0.33389532 -0.11797944 -2.7377195 -515.33601 0 296200 -515.33601 -515.33601 0.0061286132 0.2678481 0.38833757 -0.63779984 -515.33601 0 296300 -515.33601 -515.33601 -0.0051947511 0.045721727 -0.051332936 -0.009973044 -515.33601 0 296389 -515.33601 -515.33601 0.00016789249 -0.00053881076 0.0006494097 0.00039307854 -515.33601 0 Loop time of 0.513129 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.335626466 -515.336010697 -515.336010697 Force two-norm initial, final = 0.298585 7.51561e-07 Force max component initial, final = 0.28311 5.14398e-07 Final line search alpha, max atom move = 1 5.14398e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43134 | 0.43134 | 0.43134 | 0.0 | 84.06 Neigh | 0.024339 | 0.024339 | 0.024339 | 0.0 | 4.74 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 2.91 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.09 Other | | 0.04196 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 296389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296389 -515.32967 -515.32967 20.853628 -20.149461 -0.8454608 83.555806 -515.32967 0 296400 -515.3297 -515.3297 -1.3274791 -1.7084746 -3.7366178 1.4626551 -515.3297 0 296500 -515.3297 -515.3297 -0.047246387 -0.13008312 -0.054501068 0.042845032 -515.3297 0 296600 -515.3297 -515.3297 -0.016503533 0.0016989345 -0.030167335 -0.0210422 -515.3297 0 296661 -515.3297 -515.3297 0.001131466 0.0010450701 0.00040686283 0.0019424651 -515.3297 0 Loop time of 0.259377 on 1 procs for 272 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.329673181 -515.329700341 -515.329700341 Force two-norm initial, final = 0.0726452 1.81014e-06 Force max component initial, final = 0.0661841 1.5386e-06 Final line search alpha, max atom move = 1 1.5386e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2249 | 0.2249 | 0.2249 | 0.0 | 86.71 Neigh | 0.0054405 | 0.0054405 | 0.0054405 | 0.0 | 2.10 Comm | 0.0071263 | 0.0071263 | 0.0071263 | 0.0 | 2.75 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.10 Other | | 0.02161 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 296661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296661 -515.33608 -515.33608 -37.057038 39.334867 -25.596268 -124.90971 -515.33608 0 296700 -515.33612 -515.33612 1.9799159 2.850979 1.9024614 1.1863074 -515.33612 0 296800 -515.33613 -515.33613 0.35252848 -2.2804968 1.545804 1.7922782 -515.33613 0 296900 -515.33613 -515.33613 -0.064250252 -0.84122195 -0.14332597 0.79179717 -515.33613 0 297000 -515.33613 -515.33613 -0.14850509 0.012512481 -0.17569781 -0.28232993 -515.33613 0 297100 -515.33613 -515.33613 0.11703576 0.18425894 0.092233463 0.074614882 -515.33613 0 297200 -515.33613 -515.33613 0.0001095645 -0.00023949033 9.813394e-05 0.00047004988 -515.33613 0 297245 -515.33613 -515.33613 -8.8849857e-06 2.8830931e-05 -2.3773415e-06 -5.3108547e-05 -515.33613 0 Loop time of 0.603154 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.33607864 -515.336125909 -515.336125909 Force two-norm initial, final = 0.110141 1.27177e-07 Force max component initial, final = 0.0989421 4.20682e-08 Final line search alpha, max atom move = 1 4.20682e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52379 | 0.52379 | 0.52379 | 0.0 | 86.84 Neigh | 0.010038 | 0.010038 | 0.010038 | 0.0 | 1.66 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 2.75 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.10 Other | | 0.05202 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 297245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297245 -515.35513 -515.35513 -128.50058 16.457233 -52.135973 -349.823 -515.35513 0 297300 -515.35553 -515.35553 -1.4378498 -1.7536323 -2.1955835 -0.36433347 -515.35553 0 297400 -515.35554 -515.35554 -0.12510215 0.037938715 -0.310895 -0.10235016 -515.35554 0 297500 -515.35554 -515.35554 -0.34787009 -0.12322313 -0.64497376 -0.27541337 -515.35554 0 297600 -515.35554 -515.35554 -0.82829409 -0.82924317 -0.87292656 -0.78271254 -515.35554 0 297700 -515.35554 -515.35554 -0.016611943 0.045706417 -0.025370135 -0.07017211 -515.35554 0 297779 -515.35554 -515.35554 0.0024400925 -0.0044303302 0.0034237004 0.0083269073 -515.35554 0 Loop time of 0.582961 on 1 procs for 534 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.355134043 -515.355535405 -515.355535405 Force two-norm initial, final = 0.295009 8.1023e-06 Force max component initial, final = 0.27709 6.59567e-06 Final line search alpha, max atom move = 1 6.59567e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49858 | 0.49858 | 0.49858 | 0.0 | 85.53 Neigh | 0.016097 | 0.016097 | 0.016097 | 0.0 | 2.76 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 2.82 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.10 Other | | 0.05116 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 297779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297779 -515.38889 -515.38889 -212.63668 0.96724517 -76.8215 -562.05579 -515.38889 0 297800 -515.38986 -515.38986 -20.719606 -2.7489775 1.8490779 -61.258919 -515.38986 0 297900 -515.38996 -515.38996 -2.4038343 -1.7455201 2.3174945 -7.7834772 -515.38996 0 298000 -515.38996 -515.38996 -1.7162523 -2.908922 0.57089302 -2.8107279 -515.38996 0 298100 -515.38996 -515.38996 -0.5600327 -0.69134247 0.43556195 -1.4243176 -515.38996 0 298200 -515.38996 -515.38996 0.0063923959 0.0088624205 0.0073508915 0.0029638756 -515.38996 0 298300 -515.38996 -515.38996 -0.00039948968 -0.00051224764 -6.0385742e-05 -0.00062583565 -515.38996 0 298334 -515.38996 -515.38996 0.00059620304 3.3357993e-05 -2.2782186e-06 0.0017575293 -515.38996 0 Loop time of 0.555283 on 1 procs for 555 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.388893791 -515.389964923 -515.389964923 Force two-norm initial, final = 0.473534 1.39487e-06 Force max component initial, final = 0.445151 1.39198e-06 Final line search alpha, max atom move = 1 1.39198e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47316 | 0.47316 | 0.47316 | 0.0 | 85.21 Neigh | 0.019204 | 0.019204 | 0.019204 | 0.0 | 3.46 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 2.83 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.04649 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 298334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298334 -515.43683 -515.43683 -242.77703 93.31507 -97.533348 -724.11282 -515.43683 0 298400 -515.4386 -515.4386 1.2729998 -1.3200014 -11.32967 16.468671 -515.4386 0 298500 -515.43866 -515.43866 -0.27926509 0.95390182 -2.3144928 0.52279571 -515.43866 0 298600 -515.43866 -515.43866 -0.21478176 0.75214869 -1.7556105 0.35911657 -515.43866 0 298700 -515.43866 -515.43866 0.00016204894 0.082163785 -0.15051739 0.068839748 -515.43866 0 298767 -515.43866 -515.43866 0.0015021161 0.0067432165 0.015192888 -0.017429756 -515.43866 0 Loop time of 0.501184 on 1 procs for 433 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.436827854 -515.438657095 -515.438657095 Force two-norm initial, final = 0.615211 1.93688e-05 Force max component initial, final = 0.573405 1.38027e-05 Final line search alpha, max atom move = 1 1.38027e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40926 | 0.40926 | 0.40926 | 0.0 | 81.66 Neigh | 0.033161 | 0.033161 | 0.033161 | 0.0 | 6.62 Comm | 0.015057 | 0.015057 | 0.015057 | 0.0 | 3.00 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.10 Other | | 0.04313 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 298767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298767 -515.49703 -515.49703 -270.12371 167.24059 -117.83963 -859.7721 -515.49703 0 298800 -515.49947 -515.49947 -39.797547 15.245597 72.314174 -206.95241 -515.49947 0 298900 -515.49969 -515.49969 -13.375508 -21.349874 -11.776032 -7.0006173 -515.49969 0 299000 -515.4997 -515.4997 -0.26737574 0.35611314 -1.0806032 -0.077637204 -515.4997 0 299100 -515.4997 -515.4997 0.050567835 0.30116717 -0.058044005 -0.091419658 -515.4997 0 299200 -515.4997 -515.4997 0.017186435 -0.010769772 0.020146478 0.0421826 -515.4997 0 299300 -515.4997 -515.4997 0.00061702064 0.00021566096 0.00173948 -0.00010407901 -515.4997 0 299400 -515.4997 -515.4997 9.6119169e-05 0.00057641711 -0.00025522945 -3.2830156e-05 -515.4997 0 299491 -515.4997 -515.4997 7.6957731e-05 9.4442016e-05 6.2002461e-05 7.4428715e-05 -515.4997 0 Loop time of 0.806227 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.497029527 -515.499702049 -515.499702049 Force two-norm initial, final = 0.738349 1.10624e-07 Force max component initial, final = 0.680696 7.47484e-08 Final line search alpha, max atom move = 1 7.47484e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67143 | 0.67143 | 0.67143 | 0.0 | 83.28 Neigh | 0.041212 | 0.041212 | 0.041212 | 0.0 | 5.11 Comm | 0.023486 | 0.023486 | 0.023486 | 0.0 | 2.91 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.09 Other | | 0.06925 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 299491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299491 -515.56846 -515.56846 -348.44344 108.91434 -161.07873 -993.16593 -515.56846 0 299500 -515.57143 -515.57143 40.445111 44.122692 18.694232 58.518407 -515.57143 0 299600 -515.57211 -515.57211 -1.6868764 -2.925325 -2.0146816 -0.12062255 -515.57211 0 299700 -515.57211 -515.57211 -0.21487912 -0.25492273 -2.621042 2.2313273 -515.57211 0 299800 -515.57211 -515.57211 0.10927171 -0.3274544 0.20455065 0.4507189 -515.57211 0 299900 -515.57211 -515.57211 0.0089488511 -0.0007793665 -0.010729165 0.038355085 -515.57211 0 300000 -515.57211 -515.57211 0.00091487775 -0.00016902128 -0.002228924 0.0051425785 -515.57211 0 300100 -515.57211 -515.57211 1.0337229e-05 8.5453575e-06 4.8618655e-06 1.7604463e-05 -515.57211 0 300200 -515.57211 -515.57211 1.5999586e-08 2.3454087e-08 2.2464604e-08 2.0800669e-09 -515.57211 0 300227 -515.57211 -515.57211 -1.265259e-08 -1.7133994e-08 -1.7058913e-08 -3.7648622e-09 -515.57211 0 Loop time of 0.731598 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.568461232 -515.572114848 -515.572114848 Force two-norm initial, final = 0.847355 2.55739e-11 Force max component initial, final = 0.786127 1.35574e-11 Final line search alpha, max atom move = 1 1.35574e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61245 | 0.61245 | 0.61245 | 0.0 | 83.71 Neigh | 0.038029 | 0.038029 | 0.038029 | 0.0 | 5.20 Comm | 0.02121 | 0.02121 | 0.02121 | 0.0 | 2.90 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.0591 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 300227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300227 -515.64816 -515.64816 -326.93664 200.90951 -167.1041 -1014.6153 -515.64816 0 300300 -515.65201 -515.65201 10.152937 -55.99023 10.989058 75.459983 -515.65201 0 300400 -515.65212 -515.65212 -0.065431409 -2.7294228 -0.99790449 3.5310331 -515.65212 0 300500 -515.65212 -515.65212 -0.47178581 -2.9858649 0.92817464 0.64233283 -515.65212 0 300600 -515.65212 -515.65212 0.30797926 0.32378711 0.33585997 0.26429071 -515.65212 0 300700 -515.65212 -515.65212 -0.023112977 -0.032020944 -0.018272374 -0.019045613 -515.65212 0 300800 -515.65212 -515.65212 -0.001297247 -0.00050340028 -0.0017761214 -0.0016122193 -515.65212 0 300820 -515.65212 -515.65212 -0.0035209542 -0.0037228344 -0.0031471561 -0.0036928722 -515.65212 0 Loop time of 0.593613 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.648163334 -515.652123693 -515.652123693 Force two-norm initial, final = 0.878036 5.94474e-06 Force max component initial, final = 0.802881 2.94478e-06 Final line search alpha, max atom move = 1 2.94478e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48891 | 0.48891 | 0.48891 | 0.0 | 82.36 Neigh | 0.039479 | 0.039479 | 0.039479 | 0.0 | 6.65 Comm | 0.017417 | 0.017417 | 0.017417 | 0.0 | 2.93 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.09 Other | | 0.04716 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 300820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300820 -515.72899 -515.72899 -300.41828 257.73614 -166.93786 -992.05312 -515.72899 0 300900 -515.73284 -515.73284 14.736594 9.3808655 35.777884 -0.94896841 -515.73284 0 301000 -515.73295 -515.73295 -1.4777614 -3.0269429 -2.841773 1.4354319 -515.73295 0 301100 -515.73295 -515.73295 0.69782244 0.30368059 1.4572581 0.33252861 -515.73295 0 301200 -515.73295 -515.73295 0.048044455 0.20691952 -0.16664558 0.10385943 -515.73295 0 301300 -515.73295 -515.73295 -5.5165876e-05 0.097156894 -0.085626303 -0.011696089 -515.73295 0 301356 -515.73295 -515.73295 0.0022713973 0.0024745934 0.0022181265 0.0021214721 -515.73295 0 Loop time of 0.572333 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.728989059 -515.732950871 -515.732950871 Force two-norm initial, final = 0.868769 3.3192e-06 Force max component initial, final = 0.784819 1.95682e-06 Final line search alpha, max atom move = 1 1.95682e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46951 | 0.46951 | 0.46951 | 0.0 | 82.03 Neigh | 0.038344 | 0.038344 | 0.038344 | 0.0 | 6.70 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 2.99 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.09 Other | | 0.04678 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 301356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301356 -515.8044 -515.8044 -291.31167 265.64761 -159.23836 -980.34427 -515.8044 0 301400 -515.80754 -515.80754 103.96612 209.20663 8.7562947 93.935437 -515.80754 0 301500 -515.80773 -515.80773 10.24591 1.1031468 -5.5281951 35.162778 -515.80773 0 301600 -515.80774 -515.80774 3.5265787 4.1498037 3.3179957 3.1119368 -515.80774 0 301700 -515.80774 -515.80774 -0.35040988 -0.70075599 -1.1926194 0.8421457 -515.80774 0 301800 -515.80774 -515.80774 -0.064219372 -0.056953616 -0.056315218 -0.079389283 -515.80774 0 301900 -515.80774 -515.80774 -0.009648664 -0.012309546 0.015554308 -0.032190753 -515.80774 0 302000 -515.80774 -515.80774 -0.026294295 -0.027868541 -0.03394841 -0.017065934 -515.80774 0 302100 -515.80774 -515.80774 -1.3233314e-06 2.8603061e-05 3.5692948e-05 -6.8266004e-05 -515.80774 0 302120 -515.80774 -515.80774 1.2148172e-05 7.2058083e-05 4.7774867e-05 -8.3388435e-05 -515.80774 0 Loop time of 0.745578 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.804395157 -515.807742258 -515.807742258 Force two-norm initial, final = 0.852334 9.95853e-08 Force max component initial, final = 0.775349 6.59597e-08 Final line search alpha, max atom move = 1 6.59597e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62655 | 0.62655 | 0.62655 | 0.0 | 84.04 Neigh | 0.03752 | 0.03752 | 0.03752 | 0.0 | 5.03 Comm | 0.021321 | 0.021321 | 0.021321 | 0.0 | 2.86 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.09 Other | | 0.05933 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 302120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302120 -515.86355 -515.86355 -220.27587 257.23098 -134.46114 -783.59743 -515.86355 0 302200 -515.86535 -515.86535 31.141802 12.058868 59.83611 21.530428 -515.86535 0 302300 -515.86543 -515.86543 3.73707 0.094590847 8.094425 3.0221941 -515.86543 0 302400 -515.86544 -515.86544 0.16583993 0.25349489 -1.8716931 2.115718 -515.86544 0 302500 -515.86544 -515.86544 -0.96221466 -0.29015411 -1.4742838 -1.122206 -515.86544 0 302600 -515.86544 -515.86544 -0.0039792438 -0.0016814045 0.0035376911 -0.013794018 -515.86544 0 302700 -515.86544 -515.86544 -0.00041428275 0.0019883258 -0.0011231696 -0.0021080045 -515.86544 0 302759 -515.86544 -515.86544 0.00074204965 0.00063192661 -0.00016175428 0.0017559766 -515.86544 0 Loop time of 0.669755 on 1 procs for 639 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863551252 -515.865436097 -515.865436097 Force two-norm initial, final = 0.687585 1.49924e-06 Force max component initial, final = 0.619595 1.38862e-06 Final line search alpha, max atom move = 1 1.38862e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5446 | 0.5446 | 0.5446 | 0.0 | 81.31 Neigh | 0.051131 | 0.051131 | 0.051131 | 0.0 | 7.63 Comm | 0.02018 | 0.02018 | 0.02018 | 0.0 | 3.01 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.08 Other | | 0.05318 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 124 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302759 -515.89394 -515.89394 -119.93873 187.55979 -125.8177 -421.55829 -515.89394 0 302800 -515.89437 -515.89437 1.3243423 -3.5685075 3.0968732 4.4446611 -515.89437 0 302900 -515.89441 -515.89441 0.27547319 -2.0273414 -1.7771571 4.630918 -515.89441 0 303000 -515.89441 -515.89441 -0.13984438 -0.090381398 0.03236289 -0.36151464 -515.89441 0 303100 -515.89441 -515.89441 -0.0013578643 0.00026356979 -0.0013331865 -0.0030039762 -515.89441 0 303200 -515.89441 -515.89441 -2.0313239e-07 -3.2553873e-06 -2.6425226e-06 5.2885127e-06 -515.89441 0 303300 -515.89441 -515.89441 -2.1042991e-07 -2.2217419e-07 -2.1643626e-07 -1.9267928e-07 -515.89441 0 303363 -515.89441 -515.89441 1.0436187e-08 2.0297773e-08 2.433595e-09 8.5771919e-09 -515.89441 0 Loop time of 0.630873 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893943399 -515.894407746 -515.894407746 Force two-norm initial, final = 0.388664 1.80368e-11 Force max component initial, final = 0.333275 1.60436e-11 Final line search alpha, max atom move = 1 1.60436e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53308 | 0.53308 | 0.53308 | 0.0 | 84.50 Neigh | 0.026258 | 0.026258 | 0.026258 | 0.0 | 4.16 Comm | 0.017936 | 0.017936 | 0.017936 | 0.0 | 2.84 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.09 Other | | 0.05289 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 303363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303363 -515.88632 -515.88632 21.030248 88.090399 -110.58429 85.584637 -515.88632 0 303400 -515.88638 -515.88638 0.11568894 0.76617684 -0.19812116 -0.22098884 -515.88638 0 303473 -515.88638 -515.88638 -0.17202883 -0.17562166 -0.10129804 -0.23916679 -515.88638 0 Loop time of 0.112613 on 1 procs for 110 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886323548 -515.886380471 -515.886380471 Force two-norm initial, final = 0.136638 0.000267665 Force max component initial, final = 0.0874186 0.000189063 Final line search alpha, max atom move = 1 0.000189063 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096689 | 0.096689 | 0.096689 | 0.0 | 85.86 Neigh | 0.003104 | 0.003104 | 0.003104 | 0.0 | 2.76 Comm | 0.0031338 | 0.0031338 | 0.0031338 | 0.0 | 2.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.16 Other | | 0.009489 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 303473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303473 -515.83939 -515.83939 198.09747 11.01211 -48.366209 631.6465 -515.83939 0 303500 -515.84064 -515.84064 31.5826 61.748456 -10.531479 43.530824 -515.84064 0 303600 -515.84074 -515.84074 -9.0859803 -5.2738691 -7.2537501 -14.730322 -515.84074 0 303700 -515.84075 -515.84075 0.023763736 -0.050065119 -0.0044510223 0.12580735 -515.84075 0 303800 -515.84075 -515.84075 -0.22750499 -0.20736217 -0.29201047 -0.18314234 -515.84075 0 303900 -515.84075 -515.84075 0.01110991 0.011486194 0.012448671 0.0093948658 -515.84075 0 304000 -515.84075 -515.84075 9.2462154e-07 -1.8005277e-06 1.4094267e-06 3.1649657e-06 -515.84075 0 304067 -515.84075 -515.84075 1.956669e-09 4.815525e-09 7.1899909e-10 3.3548288e-10 -515.84075 0 Loop time of 0.587493 on 1 procs for 594 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839390969 -515.840745232 -515.840745232 Force two-norm initial, final = 0.532278 1.68754e-11 Force max component initial, final = 0.499334 3.80751e-12 Final line search alpha, max atom move = 1 3.80751e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49965 | 0.49965 | 0.49965 | 0.0 | 85.05 Neigh | 0.022406 | 0.022406 | 0.022406 | 0.0 | 3.81 Comm | 0.016624 | 0.016624 | 0.016624 | 0.0 | 2.83 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.04817 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 304067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304067 -515.76024 -515.76024 354.59726 -62.879219 13.075295 1113.5957 -515.76024 0 304100 -515.76388 -515.76388 -305.8197 -296.78966 -327.803 -292.86643 -515.76388 0 304200 -515.76408 -515.76408 12.708291 -5.6067135 29.69956 14.032025 -515.76408 0 304300 -515.76409 -515.76409 3.0756737 2.4318158 -0.34449474 7.1396999 -515.76409 0 304400 -515.76409 -515.76409 0.047469577 0.050961787 0.059804698 0.031642245 -515.76409 0 304500 -515.76409 -515.76409 0.00069096363 -0.010821123 0.010543016 0.0023509982 -515.76409 0 304518 -515.76409 -515.76409 0.0019262333 0.0020231159 0.0037284023 2.7181786e-05 -515.76409 0 Loop time of 0.466667 on 1 procs for 451 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760242576 -515.764089007 -515.764089007 Force two-norm initial, final = 0.932301 3.43958e-06 Force max component initial, final = 0.880442 2.94843e-06 Final line search alpha, max atom move = 1 2.94843e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38465 | 0.38465 | 0.38465 | 0.0 | 82.43 Neigh | 0.03021 | 0.03021 | 0.03021 | 0.0 | 6.47 Comm | 0.013796 | 0.013796 | 0.013796 | 0.0 | 2.96 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.09 Other | | 0.03748 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 304518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304518 -515.66095 -515.66095 452.39624 -122.1838 56.915218 1422.4573 -515.66095 0 304600 -515.66719 -515.66719 8.4449007 88.116275 -32.469346 -30.312227 -515.66719 0 304700 -515.66725 -515.66725 -3.01609 0.22493195 -2.0196578 -7.253544 -515.66725 0 304800 -515.66725 -515.66725 0.51445031 1.3850446 -0.19977114 0.35807747 -515.66725 0 304877 -515.66725 -515.66725 -0.061108772 -0.13656248 -0.11447344 0.067709604 -515.66725 0 Loop time of 0.408788 on 1 procs for 359 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.660947772 -515.667248308 -515.667248308 Force two-norm initial, final = 1.19382 0.000159554 Force max component initial, final = 1.1249 0.000108047 Final line search alpha, max atom move = 1 0.000108047 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32605 | 0.32605 | 0.32605 | 0.0 | 79.76 Neigh | 0.036549 | 0.036549 | 0.036549 | 0.0 | 8.94 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 3.12 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.10 Other | | 0.033 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 304877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304877 -515.55405 -515.55405 509.17989 -147.43005 88.409706 1586.56 -515.55405 0 304900 -515.56093 -515.56093 -73.38659 -138.23133 -166.08874 84.160302 -515.56093 0 305000 -515.56181 -515.56181 -1.9509756 -9.0711178 3.7763131 -0.55812205 -515.56181 0 305100 -515.56182 -515.56182 1.3305805 0.78757699 -1.252019 4.4561834 -515.56182 0 305200 -515.56182 -515.56182 0.35036013 0.046993071 0.84043321 0.16365411 -515.56182 0 305300 -515.56182 -515.56182 -2.6310057e-05 0.0072729637 -0.0046617268 -0.0026901671 -515.56182 0 305400 -515.56182 -515.56182 0.00011226506 -0.002226856 0.0061721586 -0.0036085074 -515.56182 0 305500 -515.56182 -515.56182 -2.9725635e-07 -1.74114e-06 3.9569968e-07 4.5367124e-07 -515.56182 0 305503 -515.56182 -515.56182 6.586028e-07 5.505059e-06 -8.1796878e-06 4.6504372e-06 -515.56182 0 Loop time of 0.683497 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554045007 -515.561822454 -515.561822454 Force two-norm initial, final = 1.33251 1.16997e-08 Force max component initial, final = 1.25506 6.47275e-09 Final line search alpha, max atom move = 1 6.47275e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5739 | 0.5739 | 0.5739 | 0.0 | 83.97 Neigh | 0.032045 | 0.032045 | 0.032045 | 0.0 | 4.69 Comm | 0.019476 | 0.019476 | 0.019476 | 0.0 | 2.85 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.05726 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 305503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305503 -515.44967 -515.44967 536.842 -133.39588 111.4807 1632.4412 -515.44967 0 305600 -515.45774 -515.45774 -18.071892 4.0442644 41.689463 -99.949402 -515.45774 0 305700 -515.45778 -515.45778 3.5410085 11.40246 12.104806 -12.884241 -515.45778 0 305800 -515.45778 -515.45778 4.2250744 4.8951538 1.7282145 6.0518548 -515.45778 0 305900 -515.45778 -515.45778 1.3717449 0.6734587 0.36753193 3.0742439 -515.45778 0 306000 -515.45778 -515.45778 0.055068479 0.02804045 0.052231691 0.084933297 -515.45778 0 306100 -515.45778 -515.45778 0.023955896 -0.022349207 0.0517971 0.042419795 -515.45778 0 306200 -515.45778 -515.45778 0.017390103 0.029805591 0.036988101 -0.014623383 -515.45778 0 306300 -515.45778 -515.45778 0.00027035064 0.00024307333 0.000248037 0.00031994158 -515.45778 0 306315 -515.45778 -515.45778 -2.8646797e-05 0.00059855926 0.00047647085 -0.0011609705 -515.45778 0 Loop time of 0.879439 on 1 procs for 812 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.449673296 -515.457783443 -515.457783443 Force two-norm initial, final = 1.36895 1.11838e-06 Force max component initial, final = 1.29184 9.18646e-07 Final line search alpha, max atom move = 1 9.18646e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73148 | 0.73148 | 0.73148 | 0.0 | 83.18 Neigh | 0.048658 | 0.048658 | 0.048658 | 0.0 | 5.53 Comm | 0.025407 | 0.025407 | 0.025407 | 0.0 | 2.89 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.10 Other | | 0.07287 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 306315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306315 -515.35529 -515.35529 513.99589 -111.42948 88.365689 1565.0515 -515.35529 0 306400 -515.36267 -515.36267 17.855566 23.742186 16.068396 13.756118 -515.36267 0 306500 -515.36269 -515.36269 0.81326586 0.82749463 -0.12069151 1.7329945 -515.36269 0 306600 -515.36269 -515.36269 -1.4554234 -1.8931964 -1.7286428 -0.74443087 -515.36269 0 306700 -515.3627 -515.3627 -0.23680168 -1.1517591 1.0003048 -0.55895074 -515.3627 0 306800 -515.3627 -515.3627 -0.039977561 -0.006111471 0.059047755 -0.17286897 -515.3627 0 306881 -515.3627 -515.3627 0.0050674065 -0.0021118311 0.02337317 -0.0060591191 -515.3627 0 Loop time of 0.620223 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.355289617 -515.36269517 -515.36269517 Force two-norm initial, final = 1.30829 2.0921e-05 Force max component initial, final = 1.23901 1.85111e-05 Final line search alpha, max atom move = 1 1.85111e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52366 | 0.52366 | 0.52366 | 0.0 | 84.43 Neigh | 0.025309 | 0.025309 | 0.025309 | 0.0 | 4.08 Comm | 0.017617 | 0.017617 | 0.017617 | 0.0 | 2.84 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.09 Other | | 0.053 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 306881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306881 -515.27461 -515.27461 360.66513 -211.82935 5.6262509 1288.1985 -515.27461 0 306900 -515.27905 -515.27905 -29.598157 -184.76534 172.32576 -76.354891 -515.27905 0 307000 -515.27964 -515.27964 -8.3377295 -17.709269 -6.533982 -0.76993763 -515.27964 0 307100 -515.27965 -515.27965 0.57985876 1.0522501 -0.30819472 0.99552088 -515.27965 0 307200 -515.27965 -515.27965 0.12812002 -0.063068151 0.26388371 0.1835445 -515.27965 0 307300 -515.27965 -515.27965 0.15283037 0.29993456 0.03851453 0.12004202 -515.27965 0 307400 -515.27965 -515.27965 0.036171857 0.0089032593 0.060950897 0.038661416 -515.27965 0 307500 -515.27965 -515.27965 0.0046719478 0.0084499257 0.00021767079 0.0053482468 -515.27965 0 307512 -515.27965 -515.27965 0.00025731677 -0.00038938706 0.00043746748 0.0007238699 -515.27965 0 Loop time of 0.682185 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.274608311 -515.279650737 -515.279650737 Force two-norm initial, final = 1.08901 8.91509e-07 Force max component initial, final = 1.02026 5.73251e-07 Final line search alpha, max atom move = 1 5.73251e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56735 | 0.56735 | 0.56735 | 0.0 | 83.17 Neigh | 0.037874 | 0.037874 | 0.037874 | 0.0 | 5.55 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 2.91 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.10 Other | | 0.05627 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 307512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307512 -515.20528 -515.20528 316.37882 -157.87199 5.3405937 1101.6678 -515.20528 0 307600 -515.20898 -515.20898 -2.0384501 2.4634655 24.480423 -33.059238 -515.20898 0 307700 -515.209 -515.209 -2.6964224 -5.8797049 -1.7949047 -0.41465777 -515.209 0 307800 -515.209 -515.209 -0.29673433 -0.72058252 0.56836155 -0.73798203 -515.209 0 307900 -515.209 -515.209 0.0032142444 -0.005691807 0.019517048 -0.0041825082 -515.209 0 308000 -515.209 -515.209 3.9259142e-05 5.5120576e-05 -5.4402711e-05 0.00011705956 -515.209 0 308100 -515.209 -515.209 8.2529077e-06 -3.7593531e-05 1.2469343e-05 4.9882911e-05 -515.209 0 308200 -515.209 -515.209 6.1025238e-08 5.4377694e-08 1.0054911e-07 2.8148908e-08 -515.209 0 308300 -515.209 -515.209 2.912375e-09 -5.090872e-09 1.6598297e-08 -2.7702998e-09 -515.209 0 308303 -515.209 -515.209 -3.7029332e-09 -1.5586322e-08 -9.1474228e-09 1.3624945e-08 -515.209 0 Loop time of 0.881441 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 = -515.205276617 -515.208998971 -515.208998971 Force two-norm initial, final = 0.928916 3.16511e-11 Force max component initial, final = 0.872776 1.23521e-11 Final line search alpha, max atom move = 1 1.23521e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74103 | 0.74103 | 0.74103 | 0.0 | 84.07 Neigh | 0.037827 | 0.037827 | 0.037827 | 0.0 | 4.29 Comm | 0.025491 | 0.025491 | 0.025491 | 0.0 | 2.89 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.10 Other | | 0.07606 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 308303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308303 -515.14986 -515.14986 268.51874 -88.010456 2.7908644 890.7758 -515.14986 0 308400 -515.15232 -515.15232 2.4545487 2.8778914 0.12736357 4.3583911 -515.15232 0 308500 -515.15234 -515.15234 -0.12423289 0.70941579 1.3963162 -2.4784306 -515.15234 0 308600 -515.15234 -515.15234 -1.9914251 -1.8141839 -2.4144592 -1.7456322 -515.15234 0 308700 -515.15234 -515.15234 -0.056830526 -0.23427075 0.38155192 -0.31777275 -515.15234 0 308800 -515.15234 -515.15234 -0.017523779 0.098300086 -0.049446422 -0.101425 -515.15234 0 308900 -515.15234 -515.15234 -0.024490598 0.013583796 -0.051070823 -0.035984768 -515.15234 0 309000 -515.15234 -515.15234 -0.0019668446 -0.0007902685 -0.00075642045 -0.0043538448 -515.15234 0 309100 -515.15234 -515.15234 -1.8837761e-06 -2.6980214e-05 -8.1988099e-06 2.9527695e-05 -515.15234 0 309200 -515.15234 -515.15234 3.9560237e-09 2.4134276e-09 -6.6609064e-09 1.611555e-08 -515.15234 0 309212 -515.15234 -515.15234 -9.8331921e-10 -1.7945754e-09 -1.5706657e-09 4.1528348e-10 -515.15234 0 Loop time of 0.964042 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.14985995 -515.152337072 -515.152337072 Force two-norm initial, final = 0.748025 4.19311e-12 Force max component initial, final = 0.705885 1.42246e-12 Final line search alpha, max atom move = 1 1.42246e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82088 | 0.82088 | 0.82088 | 0.0 | 85.15 Neigh | 0.033127 | 0.033127 | 0.033127 | 0.0 | 3.44 Comm | 0.027218 | 0.027218 | 0.027218 | 0.0 | 2.82 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.09 Other | | 0.08176 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309212 -515.10919 -515.10919 226.79859 -5.3087688 1.4746369 684.22989 -515.10919 0 309300 -515.11064 -515.11064 5.2201446 61.292762 -31.913244 -13.719084 -515.11064 0 309400 -515.11066 -515.11066 0.66576443 1.3337487 -0.069144244 0.7326888 -515.11066 0 309500 -515.11066 -515.11066 0.1879768 0.053669417 0.50345 0.0068109874 -515.11066 0 309600 -515.11066 -515.11066 -0.04959383 0.37152601 -0.19984254 -0.32046496 -515.11066 0 309700 -515.11066 -515.11066 -0.0018008899 0.004823578 -0.0025829699 -0.0076432777 -515.11066 0 309800 -515.11066 -515.11066 -5.3923922e-05 -3.7795272e-06 -6.4817355e-05 -9.3174884e-05 -515.11066 0 309900 -515.11066 -515.11066 -8.6760636e-06 -5.0045603e-05 4.1987388e-06 1.9818673e-05 -515.11066 0 310000 -515.11066 -515.11066 1.0432097e-08 9.0533295e-09 1.9337874e-09 2.0309174e-08 -515.11066 0 310052 -515.11066 -515.11066 -4.6691706e-09 -5.458695e-09 -2.4110941e-09 -6.1377228e-09 -515.11066 0 Loop time of 0.882024 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 = -515.109185433 -515.110658048 -515.110658048 Force two-norm initial, final = 0.571881 1.45598e-11 Force max component initial, final = 0.542332 4.86478e-12 Final line search alpha, max atom move = 1 4.86478e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75014 | 0.75014 | 0.75014 | 0.0 | 85.05 Neigh | 0.032202 | 0.032202 | 0.032202 | 0.0 | 3.65 Comm | 0.024657 | 0.024657 | 0.024657 | 0.0 | 2.80 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.09 Other | | 0.07406 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 310052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310052 -515.08392 -515.08392 175.22378 60.998695 -1.0839772 465.75664 -515.08392 0 310100 -515.08459 -515.08459 -18.291336 -24.490625 -33.6441 3.2607171 -515.08459 0 310200 -515.08461 -515.08461 -0.72023107 -1.5789681 -0.32461563 -0.25710946 -515.08461 0 310300 -515.08461 -515.08461 -0.36536319 -0.76945287 0.11844906 -0.44508576 -515.08461 0 310400 -515.08461 -515.08461 -0.32138585 -0.2789744 -0.65218953 -0.032993628 -515.08461 0 310500 -515.08461 -515.08461 -0.014989085 -0.0081291194 -0.00630933 -0.030528806 -515.08461 0 310557 -515.08461 -515.08461 0.011160856 0.035138243 0.00072987898 -0.002385554 -515.08461 0 Loop time of 0.580265 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.083923076 -515.084611085 -515.084611085 Force two-norm initial, final = 0.392196 2.82494e-05 Force max component initial, final = 0.369235 2.78596e-05 Final line search alpha, max atom move = 1 2.78596e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48357 | 0.48357 | 0.48357 | 0.0 | 83.34 Neigh | 0.028885 | 0.028885 | 0.028885 | 0.0 | 4.98 Comm | 0.017011 | 0.017011 | 0.017011 | 0.0 | 2.93 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.09 Other | | 0.05018 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 310557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310557 -515.07219 -515.07219 50.26511 -40.15448 -7.087669 198.03748 -515.07219 0 310600 -515.07231 -515.07231 -4.4428647 16.534242 -19.213616 -10.64922 -515.07231 0 310700 -515.07232 -515.07232 -0.50578735 -0.50463328 -0.2419425 -0.77078626 -515.07232 0 310800 -515.07232 -515.07232 -0.06884491 -0.1103984 -0.23973489 0.14359856 -515.07232 0 310900 -515.07232 -515.07232 -0.042505319 0.02302983 -0.15657923 0.0060334395 -515.07232 0 311000 -515.07232 -515.07232 4.04088e-05 4.9534732e-05 0.00012079396 -4.9102289e-05 -515.07232 0 311013 -515.07232 -515.07232 -9.0895049e-05 -0.00011239604 -8.120128e-05 -7.9087827e-05 -515.07232 0 Loop time of 0.478119 on 1 procs for 456 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.072186034 -515.072315995 -515.072315995 Force two-norm initial, final = 0.168981 6.39896e-07 Force max component initial, final = 0.157019 2.04282e-07 Final line search alpha, max atom move = 1 2.04282e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40604 | 0.40604 | 0.40604 | 0.0 | 84.92 Neigh | 0.017773 | 0.017773 | 0.017773 | 0.0 | 3.72 Comm | 0.013629 | 0.013629 | 0.013629 | 0.0 | 2.85 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.10 Other | | 0.04012 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 311013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311013 -515.07268 -515.07268 -5.8361302 10.797678 -11.188537 -17.117531 -515.07268 0 311100 -515.07268 -515.07268 -0.60902827 0.19609485 -1.8040938 -0.21908582 -515.07268 0 311200 -515.07268 -515.07268 -0.01929235 -0.072174343 0.074865263 -0.060567968 -515.07268 0 311300 -515.07268 -515.07268 -0.0077837093 -0.0016131155 -0.021670965 -6.704767e-05 -515.07268 0 311400 -515.07268 -515.07268 -1.3954865e-05 -1.6728331e-05 -1.6371188e-05 -8.7650766e-06 -515.07268 0 311500 -515.07268 -515.07268 -1.4563609e-08 -1.4147703e-08 -2.6681492e-08 -2.861633e-09 -515.07268 0 311504 -515.07268 -515.07268 -1.6025328e-08 -2.8955799e-08 -3.2712503e-09 -1.5848936e-08 -515.07268 0 Loop time of 0.522522 on 1 procs for 491 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.072677263 -515.072677931 -515.072677931 Force two-norm initial, final = 0.0186026 2.94126e-11 Force max component initial, final = 0.0135727 2.29592e-11 Final line search alpha, max atom move = 1 2.29592e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45936 | 0.45936 | 0.45936 | 0.0 | 87.91 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.15 Comm | 0.014279 | 0.014279 | 0.014279 | 0.0 | 2.73 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.10 Other | | 0.04749 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 311504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311504 -515.08555 -515.08555 -60.358383 61.083944 -14.975087 -227.18401 -515.08555 0 311600 -515.08572 -515.08572 2.0527337 1.305816 4.4537698 0.3986153 -515.08572 0 311700 -515.08572 -515.08572 0.55829687 0.85968327 0.5243648 0.29084254 -515.08572 0 311800 -515.08572 -515.08572 0.12208772 0.15391849 0.11970748 0.092637178 -515.08572 0 311893 -515.08572 -515.08572 -0.044877506 0.036639157 -0.12600486 -0.045266818 -515.08572 0 Loop time of 0.416418 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.085552048 -515.085717646 -515.085717646 Force two-norm initial, final = 0.195834 0.000110353 Force max component initial, final = 0.180136 9.99054e-05 Final line search alpha, max atom move = 1 9.99054e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35525 | 0.35525 | 0.35525 | 0.0 | 85.31 Neigh | 0.01258 | 0.01258 | 0.01258 | 0.0 | 3.02 Comm | 0.011946 | 0.011946 | 0.011946 | 0.0 | 2.87 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.10 Other | | 0.03617 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 311893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311893 -515.11209 -515.11209 -183.18744 -49.413189 -20.080198 -480.06893 -515.11209 0 311900 -515.1126 -515.1126 -30.524462 -37.151878 -37.591652 -16.829856 -515.1126 0 312000 -515.11284 -515.11284 -3.6076521 -11.4589 2.7227802 -2.0868367 -515.11284 0 312100 -515.11284 -515.11284 -0.048549822 0.024638921 0.17703387 -0.34732226 -515.11284 0 312200 -515.11285 -515.11285 -0.0020877063 -0.033207424 0.013035358 0.013908947 -515.11285 0 312300 -515.11285 -515.11285 -0.010426983 0.030527086 -0.066631596 0.0048235626 -515.11285 0 312370 -515.11285 -515.11285 0.017897424 0.022356584 0.017726045 0.013609644 -515.11285 0 Loop time of 0.551539 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.11208566 -515.112845045 -515.112845045 Force two-norm initial, final = 0.402712 2.51518e-05 Force max component initial, final = 0.380629 1.77234e-05 Final line search alpha, max atom move = 1 1.77234e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44887 | 0.44887 | 0.44887 | 0.0 | 81.38 Neigh | 0.038539 | 0.038539 | 0.038539 | 0.0 | 6.99 Comm | 0.016641 | 0.016641 | 0.016641 | 0.0 | 3.02 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.09 Other | | 0.04687 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 312370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312370 -515.15417 -515.15417 -222.90314 21.991092 -20.605041 -670.09547 -515.15417 0 312400 -515.15558 -515.15558 12.064227 26.304589 -11.872352 21.760443 -515.15558 0 312500 -515.15569 -515.15569 2.3821512 3.6602515 2.1114775 1.3747246 -515.15569 0 312600 -515.15569 -515.15569 -0.6058899 -0.2074386 -1.0090949 -0.60113617 -515.15569 0 312700 -515.15569 -515.15569 -0.051779449 -0.092849668 0.0078106482 -0.070299329 -515.15569 0 312709 -515.15569 -515.15569 0.044721514 -0.0016283259 0.12135547 0.014437402 -515.15569 0 Loop time of 0.366311 on 1 procs for 339 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.154174584 -515.155692786 -515.155692786 Force two-norm initial, final = 0.560165 0.000112805 Force max component initial, final = 0.531214 9.61846e-05 Final line search alpha, max atom move = 1 9.61846e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30359 | 0.30359 | 0.30359 | 0.0 | 82.88 Neigh | 0.020158 | 0.020158 | 0.020158 | 0.0 | 5.50 Comm | 0.010844 | 0.010844 | 0.010844 | 0.0 | 2.96 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.10 Other | | 0.0313 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 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 : 312709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312709 -515.21111 -515.21111 -254.28098 99.910451 -19.74068 -843.0127 -515.21111 0 312800 -515.21356 -515.21356 5.4109404 -14.64772 14.004227 16.876314 -515.21356 0 312900 -515.21357 -515.21357 1.7880765 6.3379669 2.0382548 -3.0119922 -515.21357 0 313000 -515.21358 -515.21358 -2.8458915 1.0604025 -7.0907307 -2.5073462 -515.21358 0 313100 -515.21358 -515.21358 -0.30160565 -0.20244806 -0.27338758 -0.42898131 -515.21358 0 313200 -515.21358 -515.21358 -0.0019334585 -0.0032700461 -0.00022871381 -0.0023016156 -515.21358 0 313283 -515.21358 -515.21358 7.0559997e-06 -2.3585324e-06 2.2003199e-05 1.5233324e-06 -515.21358 0 Loop time of 0.638371 on 1 procs for 574 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.211107798 -515.21357548 -515.21357548 Force two-norm initial, final = 0.709382 8.63795e-08 Force max component initial, final = 0.668164 2.01694e-08 Final line search alpha, max atom move = 1 2.01694e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52213 | 0.52213 | 0.52213 | 0.0 | 81.79 Neigh | 0.043083 | 0.043083 | 0.043083 | 0.0 | 6.75 Comm | 0.019271 | 0.019271 | 0.019271 | 0.0 | 3.02 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.10 Other | | 0.05317 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 313283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313283 -515.28194 -515.28194 -282.20082 166.68592 -16.856607 -996.43177 -515.28194 0 313300 -515.28497 -515.28497 73.560907 91.199262 89.964585 39.518874 -515.28497 0 313400 -515.28547 -515.28547 -4.4709062 11.075198 -25.939896 1.4519789 -515.28547 0 313500 -515.28548 -515.28548 -0.85098559 2.1776367 -1.2764591 -3.4541344 -515.28548 0 313600 -515.28548 -515.28548 2.1391415 0.017326752 1.0419491 5.3581487 -515.28548 0 313700 -515.28548 -515.28548 0.068601835 0.23974589 0.010640401 -0.044580787 -515.28548 0 313800 -515.28548 -515.28548 0.0019607726 -0.004673339 0.0036740296 0.0068816273 -515.28548 0 313888 -515.28548 -515.28548 0.0040819014 0.024728844 -0.012925776 0.00044263644 -515.28548 0 Loop time of 0.675939 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.28193559 -515.285481783 -515.285481783 Force two-norm initial, final = 0.844419 2.23575e-05 Force max component initial, final = 0.789581 1.95887e-05 Final line search alpha, max atom move = 1 1.95887e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55496 | 0.55496 | 0.55496 | 0.0 | 82.10 Neigh | 0.042538 | 0.042538 | 0.042538 | 0.0 | 6.29 Comm | 0.02037 | 0.02037 | 0.02037 | 0.0 | 3.01 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.05731 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 313888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313888 -515.36513 -515.36513 -302.47628 222.79338 -10.624522 -1119.5977 -515.36513 0 313900 -515.36888 -515.36888 28.562756 6.1833121 -2.5175912 82.022546 -515.36888 0 314000 -515.36975 -515.36975 35.385547 34.248382 19.10036 52.8079 -515.36975 0 314100 -515.36977 -515.36977 2.0196388 5.1521505 -2.2505563 3.1573222 -515.36977 0 314200 -515.36977 -515.36977 1.9983599 -2.2045993 2.4739749 5.725704 -515.36977 0 314300 -515.36977 -515.36977 -0.43180347 -1.482013 0.65056697 -0.46396437 -515.36977 0 314400 -515.36977 -515.36977 -0.014865746 -0.026569496 0.026159605 -0.044187346 -515.36977 0 314425 -515.36977 -515.36977 0.0021669839 0.00055754513 0.0054877477 0.00045565873 -515.36977 0 Loop time of 0.607958 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.365129822 -515.369774438 -515.369774438 Force two-norm initial, final = 0.954673 5.7724e-06 Force max component initial, final = 0.886949 4.34622e-06 Final line search alpha, max atom move = 1 4.34622e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49112 | 0.49112 | 0.49112 | 0.0 | 80.78 Neigh | 0.046808 | 0.046808 | 0.046808 | 0.0 | 7.70 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 3.06 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.09 Other | | 0.05073 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 314425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314425 -515.45931 -515.45931 -427.21306 94.528582 -100.83035 -1275.3374 -515.45931 0 314500 -515.46531 -515.46531 12.462087 -42.851801 4.2964125 75.941651 -515.46531 0 314600 -515.46542 -515.46542 0.63816308 2.7545695 0.65237511 -1.4924553 -515.46542 0 314700 -515.46542 -515.46542 -1.0049834 0.016916851 -4.5248284 1.4929612 -515.46542 0 314800 -515.46542 -515.46542 0.0054841258 -0.89367871 -0.16480121 1.0749323 -515.46542 0 314900 -515.46542 -515.46542 0.084904018 0.14921911 -0.039255807 0.14474875 -515.46542 0 315000 -515.46542 -515.46542 0.0054073869 0.0072811902 -0.0051796172 0.014120588 -515.46542 0 315100 -515.46542 -515.46542 0.00088605508 -0.0016102042 0.00068958441 0.003578785 -515.46542 0 315200 -515.46542 -515.46542 -1.4033123e-06 -1.4933468e-06 -1.4592785e-06 -1.2573117e-06 -515.46542 0 315280 -515.46542 -515.46542 2.4545786e-08 4.1735808e-08 5.0308292e-08 -1.8406741e-08 -515.46542 0 Loop time of 0.90362 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.459307293 -515.465424009 -515.465424009 Force two-norm initial, final = 1.07538 5.79243e-11 Force max component initial, final = 1.01003 3.98298e-11 Final line search alpha, max atom move = 1 3.98298e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76121 | 0.76121 | 0.76121 | 0.0 | 84.24 Neigh | 0.037893 | 0.037893 | 0.037893 | 0.0 | 4.19 Comm | 0.026278 | 0.026278 | 0.026278 | 0.0 | 2.91 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.09 Other | | 0.07723 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 315280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315280 -515.56152 -515.56152 -491.78335 89.759395 -103.32093 -1461.7885 -515.56152 0 315300 -515.5681 -515.5681 -12.018577 19.509973 -57.492555 1.9268507 -515.5681 0 315400 -515.56886 -515.56886 10.761019 14.100786 5.2355128 12.946757 -515.56886 0 315500 -515.56888 -515.56888 0.48859957 0.67315594 0.57713958 0.21550318 -515.56888 0 315600 -515.56888 -515.56888 -0.27146016 -0.49832207 0.24868219 -0.5647406 -515.56888 0 315700 -515.56888 -515.56888 -0.0020128563 0.0013690917 -0.0066594648 -0.0007481958 -515.56888 0 315724 -515.56888 -515.56888 -0.0024889741 0.0049512258 -0.0041614936 -0.0082566544 -515.56888 0 Loop time of 0.50865 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 = -515.561518537 -515.568879806 -515.568879806 Force two-norm initial, final = 1.22212 8.53222e-06 Force max component initial, final = 1.15728 6.53735e-06 Final line search alpha, max atom move = 1 6.53735e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4109 | 0.4109 | 0.4109 | 0.0 | 80.78 Neigh | 0.038114 | 0.038114 | 0.038114 | 0.0 | 7.49 Comm | 0.015729 | 0.015729 | 0.015729 | 0.0 | 3.09 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.04329 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315724 -515.6677 -515.6677 -539.02676 65.096375 -83.296126 -1598.8805 -515.6677 0 315800 -515.67538 -515.67538 29.306784 48.612012 -0.047208651 39.355547 -515.67538 0 315900 -515.67557 -515.67557 5.5097368 9.4482698 2.2302011 4.8507396 -515.67557 0 316000 -515.67557 -515.67557 -1.127753 -3.00497 1.3920316 -1.7703207 -515.67557 0 316100 -515.67557 -515.67557 -0.022869951 -0.21229991 -0.023256996 0.16694706 -515.67557 0 316200 -515.67557 -515.67557 0.00075727574 -0.0010819624 0.00041699688 0.0029367927 -515.67557 0 316265 -515.67557 -515.67557 0.0002967558 -0.0035353968 0.0015845596 0.0028411045 -515.67557 0 Loop time of 0.617222 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667696525 -515.675568187 -515.675568187 Force two-norm initial, final = 1.32507 3.8191e-06 Force max component initial, final = 1.2653 2.79624e-06 Final line search alpha, max atom move = 1 2.79624e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49679 | 0.49679 | 0.49679 | 0.0 | 80.49 Neigh | 0.04888 | 0.04888 | 0.04888 | 0.0 | 7.92 Comm | 0.019275 | 0.019275 | 0.019275 | 0.0 | 3.12 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.10 Other | | 0.05158 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 316265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316265 -515.7684 -515.7684 -483.99186 52.354643 -49.646309 -1454.6839 -515.7684 0 316300 -515.77447 -515.77447 11.944962 -17.42627 16.200799 37.060357 -515.77447 0 316400 -515.77481 -515.77481 -6.4098611 -18.500591 -12.833759 12.104766 -515.77481 0 316500 -515.77481 -515.77481 1.8569019 -1.0207105 0.87315122 5.7182651 -515.77481 0 316600 -515.77482 -515.77482 0.30456009 -0.24656385 0.9650005 0.19524361 -515.77482 0 316700 -515.77482 -515.77482 0.38382054 0.36295718 0.54291669 0.24558775 -515.77482 0 316800 -515.77482 -515.77482 7.2049421e-05 -0.00027886606 -0.00028548618 0.00078050051 -515.77482 0 316874 -515.77482 -515.77482 5.9202902e-05 -0.0016580636 0.00022988183 0.0016057905 -515.77482 0 Loop time of 0.65484 on 1 procs for 609 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.768395475 -515.774815103 -515.774815103 Force two-norm initial, final = 1.20458 1.8423e-06 Force max component initial, final = 1.15072 1.31095e-06 Final line search alpha, max atom move = 1 1.31095e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54642 | 0.54642 | 0.54642 | 0.0 | 83.44 Neigh | 0.032276 | 0.032276 | 0.032276 | 0.0 | 4.93 Comm | 0.019309 | 0.019309 | 0.019309 | 0.0 | 2.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.10 Other | | 0.05606 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 316874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316874 -515.85019 -515.85019 -375.70392 15.865558 -2.1266938 -1140.8506 -515.85019 0 316900 -515.85384 -515.85384 -137.11313 -113.78797 -150.43618 -147.11524 -515.85384 0 317000 -515.85411 -515.85411 1.3186364 0.75087806 0.54193983 2.6630912 -515.85411 0 317100 -515.85411 -515.85411 0.72977622 0.73689461 -2.4114659 3.8639 -515.85411 0 317200 -515.85411 -515.85411 0.0050486005 0.0076200022 -0.0068626763 0.014388476 -515.85411 0 317300 -515.85411 -515.85411 -0.0029624994 0.001905476 -0.0029386039 -0.0078543703 -515.85411 0 317400 -515.85411 -515.85411 9.8999995e-08 -2.5825176e-07 1.8123877e-06 -1.257136e-06 -515.85411 0 317445 -515.85411 -515.85411 -1.7019998e-09 1.5727012e-08 8.01235e-09 -2.8845361e-08 -515.85411 0 Loop time of 0.631268 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85019392 -515.854112951 -515.854112951 Force two-norm initial, final = 0.944478 3.64459e-11 Force max component initial, final = 0.902157 2.28131e-11 Final line search alpha, max atom move = 1 2.28131e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52614 | 0.52614 | 0.52614 | 0.0 | 83.35 Neigh | 0.029929 | 0.029929 | 0.029929 | 0.0 | 4.74 Comm | 0.018744 | 0.018744 | 0.018744 | 0.0 | 2.97 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.10 Other | | 0.05566 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 317445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317445 -515.90055 -515.90055 -230.33442 -48.501564 57.829498 -700.33119 -515.90055 0 317500 -515.90191 -515.90191 2.8141028 -2.6627574 30.877875 -19.772809 -515.90191 0 317600 -515.90198 -515.90198 -2.6594265 -22.207002 12.360498 1.8682245 -515.90198 0 317700 -515.90198 -515.90198 -0.59380869 0.3999239 -0.39170854 -1.7896414 -515.90198 0 317800 -515.90198 -515.90198 0.1943196 0.21506515 0.18175305 0.18614059 -515.90198 0 317864 -515.90198 -515.90198 0.038668016 0.038991846 0.036185904 0.040826298 -515.90198 0 Loop time of 0.508371 on 1 procs for 419 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900552358 -515.901978479 -515.901978479 Force two-norm initial, final = 0.582324 5.31106e-05 Force max component initial, final = 0.553664 3.22789e-05 Final line search alpha, max atom move = 1 3.22789e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39446 | 0.39446 | 0.39446 | 0.0 | 77.59 Neigh | 0.054312 | 0.054312 | 0.054312 | 0.0 | 10.68 Comm | 0.016576 | 0.016576 | 0.016576 | 0.0 | 3.26 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.10 Other | | 0.04243 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317864 -515.91138 -515.91138 -59.964997 -127.13531 123.34743 -176.10711 -515.91138 0 317900 -515.91145 -515.91145 -3.5431249 -17.559315 3.5499934 3.3799468 -515.91145 0 318000 -515.91146 -515.91146 0.29873281 0.2195069 0.17023776 0.50645379 -515.91146 0 318100 -515.91146 -515.91146 0.00067748662 0.014551488 -0.087053186 0.074534158 -515.91146 0 318200 -515.91146 -515.91146 -0.0020320963 0.0014212278 0.0010849333 -0.00860245 -515.91146 0 318258 -515.91146 -515.91146 -9.2536121e-05 -9.2451343e-05 -9.3983481e-05 -9.1173538e-05 -515.91146 0 Loop time of 0.43872 on 1 procs for 394 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.911383101 -515.911460231 -515.911460231 Force two-norm initial, final = 0.200739 1.93589e-07 Force max component initial, final = 0.139205 7.42823e-08 Final line search alpha, max atom move = 1 7.42823e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37505 | 0.37505 | 0.37505 | 0.0 | 85.49 Neigh | 0.010398 | 0.010398 | 0.010398 | 0.0 | 2.37 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 2.84 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.10 Other | | 0.04032 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 318258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318258 -515.8827 -515.8827 71.110304 -252.02077 133.75637 331.59531 -515.8827 0 318300 -515.88308 -515.88308 0.67160238 -10.684436 11.093487 1.6057561 -515.88308 0 318400 -515.88309 -515.88309 1.3883623 2.4785072 1.9944022 -0.30782239 -515.88309 0 318500 -515.88309 -515.88309 -0.15466924 0.61614765 -0.88884218 -0.19131318 -515.88309 0 318600 -515.88309 -515.88309 0.62830144 0.58823284 0.99892564 0.29774584 -515.88309 0 318699 -515.88309 -515.88309 0.070712862 -0.015758479 0.066296814 0.16160025 -515.88309 0 Loop time of 0.502189 on 1 procs for 441 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882696886 -515.883093892 -515.883093892 Force two-norm initial, final = 0.358651 0.000139477 Force max component initial, final = 0.262102 0.000127725 Final line search alpha, max atom move = 1 0.000127725 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41062 | 0.41062 | 0.41062 | 0.0 | 81.77 Neigh | 0.032254 | 0.032254 | 0.032254 | 0.0 | 6.42 Comm | 0.015278 | 0.015278 | 0.015278 | 0.0 | 3.04 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.0435 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 318699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318699 -515.82281 -515.82281 213.53324 -309.57449 166.39887 783.77534 -515.82281 0 318700 -515.82293 -515.82293 -222.22165 -292.68981 -177.08632 -196.88882 -515.82293 0 318800 -515.82472 -515.82472 2.5678075 1.8904882 2.4083646 3.4045696 -515.82472 0 318900 -515.82473 -515.82473 1.2378062 1.180905 0.95458446 1.5779292 -515.82473 0 319000 -515.82473 -515.82473 0.0028265653 0.0071143166 0.0014122616 -4.6882412e-05 -515.82473 0 319100 -515.82473 -515.82473 -7.7831268e-07 0.00081937932 -0.000665205 -0.00015650925 -515.82473 0 319200 -515.82473 -515.82473 6.2336535e-08 4.6401861e-07 -7.6597917e-08 -2.0041109e-07 -515.82473 0 319260 -515.82473 -515.82473 4.2302498e-09 6.2588334e-09 4.5193529e-09 1.9125632e-09 -515.82473 0 Loop time of 0.634697 on 1 procs for 561 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822810574 -515.824727425 -515.824727425 Force two-norm initial, final = 0.71111 8.31145e-12 Force max component initial, final = 0.619548 4.94904e-12 Final line search alpha, max atom move = 1 4.94904e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52143 | 0.52143 | 0.52143 | 0.0 | 82.15 Neigh | 0.038489 | 0.038489 | 0.038489 | 0.0 | 6.06 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 3.02 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.05492 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319260 -515.7433 -515.7433 334.91047 -311.03923 200.39159 1115.3791 -515.7433 0 319300 -515.74679 -515.74679 10.059465 9.9607851 10.179165 10.038444 -515.74679 0 319400 -515.74697 -515.74697 -1.4942657 1.9034791 -2.2152655 -4.1710107 -515.74697 0 319500 -515.74697 -515.74697 0.62880892 0.9046659 -0.22931635 1.2110772 -515.74697 0 319576 -515.74697 -515.74697 0.029475845 0.015163377 0.055743697 0.017520461 -515.74697 0 Loop time of 0.354913 on 1 procs for 316 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743303472 -515.746974269 -515.746974269 Force two-norm initial, final = 0.974472 9.76475e-05 Force max component initial, final = 0.881792 4.40758e-05 Final line search alpha, max atom move = 1 4.40758e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28522 | 0.28522 | 0.28522 | 0.0 | 80.36 Neigh | 0.028863 | 0.028863 | 0.028863 | 0.0 | 8.13 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 3.08 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.09 Other | | 0.0295 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319576 -515.68588 -515.68588 327.12318 90.254107 -57.695258 948.81069 -515.68588 0 319600 -515.68807 -515.68807 46.523785 132.58264 3.4336176 3.5550946 -515.68807 0 319700 -515.68834 -515.68834 2.7183508 3.3410993 -3.6819455 8.4958987 -515.68834 0 319800 -515.68835 -515.68835 0.43754585 0.1169878 0.13007051 1.0655792 -515.68835 0 319900 -515.68835 -515.68835 1.3721726 2.052595 0.90177168 1.1621513 -515.68835 0 320000 -515.68835 -515.68835 -1.6738245 -1.9958079 -1.9234683 -1.1021972 -515.68835 0 320013 -515.68835 -515.68835 -0.081302926 -0.079298735 -0.076571016 -0.088039026 -515.68835 0 Loop time of 0.510766 on 1 procs for 437 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685876849 -515.688346656 -515.688346656 Force two-norm initial, final = 0.790911 0.000138552 Force max component initial, final = 0.75027 6.96119e-05 Final line search alpha, max atom move = 1 6.96119e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41747 | 0.41747 | 0.41747 | 0.0 | 81.73 Neigh | 0.032495 | 0.032495 | 0.032495 | 0.0 | 6.36 Comm | 0.015589 | 0.015589 | 0.015589 | 0.0 | 3.05 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.10 Other | | 0.04459 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 320013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320013 -515.59195 -515.59195 441.52035 -248.82994 171.43739 1401.9536 -515.59195 0 320100 -515.59745 -515.59745 -5.1155036 -31.667514 -36.424637 52.74564 -515.59745 0 320200 -515.59748 -515.59748 1.1731115 6.415501 2.2804376 -5.1766039 -515.59748 0 320300 -515.59748 -515.59748 1.0933517 1.8553427 0.26670453 1.1580078 -515.59748 0 320400 -515.59748 -515.59748 0.053514955 0.076965908 0.035872561 0.047706396 -515.59748 0 320500 -515.59748 -515.59748 5.5815907e-05 2.3834508e-05 7.7141236e-05 6.6471977e-05 -515.59748 0 320600 -515.59748 -515.59748 1.8823186e-07 -8.4579988e-07 -6.0004227e-07 2.0105377e-06 -515.59748 0 320690 -515.59748 -515.59748 1.2605186e-08 8.8672323e-09 1.5465174e-08 1.3483151e-08 -515.59748 0 Loop time of 0.7494 on 1 procs for 677 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.591947715 -515.597483363 -515.597483363 Force two-norm initial, final = 1.19014 2.59328e-11 Force max component initial, final = 1.10883 1.22348e-11 Final line search alpha, max atom move = 1 1.22348e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61891 | 0.61891 | 0.61891 | 0.0 | 82.59 Neigh | 0.043346 | 0.043346 | 0.043346 | 0.0 | 5.78 Comm | 0.022313 | 0.022313 | 0.022313 | 0.0 | 2.98 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.10 Other | | 0.064 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320690 -515.50548 -515.50548 470.14652 -180.0062 173.54367 1416.9021 -515.50548 0 320700 -515.50986 -515.50986 67.390807 2.6713663 180.97645 18.524607 -515.50986 0 320800 -515.51098 -515.51098 22.012829 22.526103 14.38078 29.131603 -515.51098 0 320900 -515.51101 -515.51101 0.24261936 2.0016428 1.103733 -2.3775176 -515.51101 0 321000 -515.51101 -515.51101 0.11215821 0.1607231 -0.031285021 0.20703656 -515.51101 0 321100 -515.51101 -515.51101 -0.027286944 -0.026814035 -0.030672816 -0.024373981 -515.51101 0 321200 -515.51101 -515.51101 -0.00062372248 -8.6090257e-05 -0.00050144106 -0.0012836361 -515.51101 0 321300 -515.51101 -515.51101 -2.5176155e-07 -6.2218994e-07 -1.4740595e-07 1.431124e-08 -515.51101 0 321376 -515.51101 -515.51101 -3.8470289e-08 9.2146638e-08 -2.2454043e-07 1.6982922e-08 -515.51101 0 Loop time of 0.750174 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.505483518 -515.511006374 -515.511006374 Force two-norm initial, final = 1.19284 1.97434e-10 Force max component initial, final = 1.12099 1.77699e-10 Final line search alpha, max atom move = 1 1.77699e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62166 | 0.62166 | 0.62166 | 0.0 | 82.87 Neigh | 0.041192 | 0.041192 | 0.041192 | 0.0 | 5.49 Comm | 0.022139 | 0.022139 | 0.022139 | 0.0 | 2.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.09 Other | | 0.06434 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321376 -515.43058 -515.43058 460.11404 -111.20736 161.17379 1330.3757 -515.43058 0 321400 -515.43491 -515.43491 63.325829 90.781994 36.835081 62.360413 -515.43491 0 321500 -515.43534 -515.43534 3.0905748 7.8966129 -24.660837 26.035949 -515.43534 0 321600 -515.43535 -515.43535 0.78762595 2.356348 -1.4763457 1.4828756 -515.43535 0 321700 -515.43535 -515.43535 0.17716295 0.23068838 0.026316552 0.27448392 -515.43535 0 321800 -515.43535 -515.43535 -0.00065580456 -0.00090748408 -0.0036775614 0.0026176318 -515.43535 0 321880 -515.43535 -515.43535 1.4241443e-05 -6.000364e-05 1.9940508e-05 8.278746e-05 -515.43535 0 Loop time of 0.526718 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.430584564 -515.435348097 -515.435348097 Force two-norm initial, final = 1.11324 8.29358e-08 Force max component initial, final = 1.05288 6.55149e-08 Final line search alpha, max atom move = 1 6.55149e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43419 | 0.43419 | 0.43419 | 0.0 | 82.43 Neigh | 0.032788 | 0.032788 | 0.032788 | 0.0 | 6.23 Comm | 0.015737 | 0.015737 | 0.015737 | 0.0 | 2.99 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.04346 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 321880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321880 -515.3689 -515.3689 368.14621 -150.69558 116.74953 1138.3847 -515.3689 0 321900 -515.37189 -515.37189 43.40381 60.08755 20.951562 49.172319 -515.37189 0 322000 -515.37236 -515.37236 3.8877608 -1.9882054 14.325783 -0.67429505 -515.37236 0 322100 -515.37237 -515.37237 1.4483738 4.7976982 -1.0947644 0.64218766 -515.37237 0 322200 -515.37237 -515.37237 -0.21686887 0.76421382 -1.4798179 0.064997492 -515.37237 0 322300 -515.37237 -515.37237 0.064424432 -0.033032102 0.12891709 0.097388305 -515.37237 0 322400 -515.37237 -515.37237 0.0034305511 0.005885102 0.0044048107 1.7406073e-06 -515.37237 0 322500 -515.37237 -515.37237 0.00015987227 0.000166209 0.00010703748 0.00020637034 -515.37237 0 322524 -515.37237 -515.37237 0.00067484245 0.00085633 0.00023966767 0.00092852969 -515.37237 0 Loop time of 0.647848 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368903701 -515.372367459 -515.372367459 Force two-norm initial, final = 0.953388 1.03086e-06 Force max component initial, final = 0.901223 7.35037e-07 Final line search alpha, max atom move = 1 7.35037e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53845 | 0.53845 | 0.53845 | 0.0 | 83.11 Neigh | 0.036136 | 0.036136 | 0.036136 | 0.0 | 5.58 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 2.94 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.09 Other | | 0.05354 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 322524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322524 -515.32125 -515.32125 327.55348 -62.705342 96.10013 949.26566 -515.32125 0 322600 -515.32359 -515.32359 12.261182 1.6921297 -2.7942662 37.885682 -515.32359 0 322700 -515.32363 -515.32363 0.10554049 -0.87962534 -0.60727254 1.8035194 -515.32363 0 322800 -515.32363 -515.32363 0.1592049 0.1457946 0.30640653 0.025413581 -515.32363 0 322879 -515.32363 -515.32363 -0.28513588 -0.2906355 -0.27745524 -0.28731689 -515.32363 0 Loop time of 0.356573 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321246811 -515.323628987 -515.323628987 Force two-norm initial, final = 0.788379 0.000397002 Force max component initial, final = 0.751709 0.000230213 Final line search alpha, max atom move = 1 0.000230213 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29224 | 0.29224 | 0.29224 | 0.0 | 81.96 Neigh | 0.024975 | 0.024975 | 0.024975 | 0.0 | 7.00 Comm | 0.010715 | 0.010715 | 0.010715 | 0.0 | 3.00 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.09 Other | | 0.02827 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 322879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322879 -515.28876 -515.28876 229.72239 25.453085 51.434609 612.27949 -515.28876 0 322900 -515.28973 -515.28973 -36.611107 -66.926764 -10.981403 -31.925153 -515.28973 0 323000 -515.28988 -515.28988 -0.52389959 -5.1155178 9.3367216 -5.7929026 -515.28988 0 323100 -515.28988 -515.28988 0.14331656 -0.110199 0.40050044 0.13964825 -515.28988 0 323200 -515.28988 -515.28988 0.035828441 0.02315324 0.040471501 0.043860581 -515.28988 0 323300 -515.28988 -515.28988 0.00015810716 0.0001623999 0.00016151907 0.00015040252 -515.28988 0 323400 -515.28988 -515.28988 3.6397316e-08 3.4149839e-08 6.2042973e-08 1.2999136e-08 -515.28988 0 323407 -515.28988 -515.28988 -6.0391725e-09 5.1835868e-09 -7.2822852e-09 -1.6018819e-08 -515.28988 0 Loop time of 0.5364 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.288763873 -515.289879887 -515.289879887 Force two-norm initial, final = 0.511217 6.32725e-11 Force max component initial, final = 0.484972 1.42893e-11 Final line search alpha, max atom move = 1 1.42893e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44822 | 0.44822 | 0.44822 | 0.0 | 83.56 Neigh | 0.027738 | 0.027738 | 0.027738 | 0.0 | 5.17 Comm | 0.015605 | 0.015605 | 0.015605 | 0.0 | 2.91 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.10 Other | | 0.04422 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 323407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323407 -515.27067 -515.27067 114.08562 -5.8472423 20.685742 327.41837 -515.27067 0 323500 -515.27101 -515.27101 -3.4856402 -7.9282114 1.0449371 -3.5736463 -515.27101 0 323600 -515.27101 -515.27101 0.090172276 0.39274125 -0.34928239 0.22705797 -515.27101 0 323700 -515.27101 -515.27101 0.075462788 0.21578768 -0.052023469 0.062624157 -515.27101 0 323800 -515.27101 -515.27101 0.066918603 0.14609232 0.0056423016 0.049021185 -515.27101 0 323900 -515.27101 -515.27101 0.0050544575 0.012288563 -0.0040444658 0.0069192755 -515.27101 0 323922 -515.27101 -515.27101 0.0044476383 -0.0021225917 0.0089656537 0.0064998527 -515.27101 0 Loop time of 0.517198 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 = -515.270665117 -515.271010836 -515.271010836 Force two-norm initial, final = 0.274265 1.05736e-05 Force max component initial, final = 0.259385 7.1034e-06 Final line search alpha, max atom move = 1 7.1034e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44192 | 0.44192 | 0.44192 | 0.0 | 85.45 Neigh | 0.015052 | 0.015052 | 0.015052 | 0.0 | 2.91 Comm | 0.016253 | 0.016253 | 0.016253 | 0.0 | 3.14 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.10 Other | | 0.04336 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 323922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323922 -515.26496 -515.26496 20.299074 -17.600378 -3.4121431 81.909744 -515.26496 0 324000 -515.26499 -515.26499 0.045580615 0.36500272 1.4338299 -1.6620908 -515.26499 0 324100 -515.26499 -515.26499 0.52890334 -0.046122704 0.62316988 1.0096629 -515.26499 0 324200 -515.26499 -515.26499 0.41198391 0.6047153 0.11877902 0.51245741 -515.26499 0 324300 -515.26499 -515.26499 -0.013169128 0.021851822 -0.11392722 0.05256801 -515.26499 0 324400 -515.26499 -515.26499 -0.03913347 -0.054768542 -0.03180107 -0.030830798 -515.26499 0 324500 -515.26499 -515.26499 -0.00011973416 -0.00017824983 -0.00046437182 0.00028341917 -515.26499 0 324600 -515.26499 -515.26499 -0.00015319517 -0.00014196978 -0.00018985774 -0.00012775798 -515.26499 0 324700 -515.26499 -515.26499 -3.6152667e-08 1.8934824e-07 6.2179508e-08 -3.5998575e-07 -515.26499 0 324744 -515.26499 -515.26499 4.5877864e-09 9.2967161e-09 2.429948e-08 -1.9832836e-08 -515.26499 0 Loop time of 0.776736 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 = -515.264962853 -515.264988326 -515.264988326 Force two-norm initial, final = 0.0707684 3.2269e-11 Force max component initial, final = 0.0648958 1.92525e-11 Final line search alpha, max atom move = 1 1.92525e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68318 | 0.68318 | 0.68318 | 0.0 | 87.96 Neigh | 0.0071929 | 0.0071929 | 0.0071929 | 0.0 | 0.93 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 2.64 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.09 Other | | 0.065 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324744 -515.27166 -515.27166 -37.317194 39.209718 -22.713951 -128.44735 -515.27166 0 324800 -515.27171 -515.27171 -0.69174563 3.2869921 -1.4126072 -3.9496218 -515.27171 0 324900 -515.27171 -515.27171 0.48918076 -0.17163897 1.0008186 0.63836264 -515.27171 0 324945 -515.27171 -515.27171 -0.014752122 -0.056027932 0.032894914 -0.021123347 -515.27171 0 Loop time of 0.186247 on 1 procs for 201 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.271657544 -515.271707946 -515.271707946 Force two-norm initial, final = 0.112569 6.00947e-05 Force max component initial, final = 0.101769 4.43887e-05 Final line search alpha, max atom move = 1 4.43887e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1578 | 0.1578 | 0.1578 | 0.0 | 84.73 Neigh | 0.0086052 | 0.0086052 | 0.0086052 | 0.0 | 4.62 Comm | 0.0052605 | 0.0052605 | 0.0052605 | 0.0 | 2.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.10 Other | | 0.01437 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 324945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324945 -515.29105 -515.29105 -129.48767 11.564604 -43.497023 -356.5306 -515.29105 0 325000 -515.29146 -515.29146 3.0928568 3.1375732 7.0162952 -0.87529795 -515.29146 0 325100 -515.29147 -515.29147 -0.48707936 -0.46162472 -0.34565679 -0.65395658 -515.29147 0 325200 -515.29147 -515.29147 -0.038740357 -0.070012922 -0.016846106 -0.029362044 -515.29147 0 325300 -515.29147 -515.29147 -0.0019260767 -0.0019419204 -0.0019608667 -0.0018754429 -515.29147 0 325393 -515.29147 -515.29147 1.8229067e-06 2.1270321e-06 1.3004606e-06 2.0412274e-06 -515.29147 0 Loop time of 0.434517 on 1 procs for 448 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.291050409 -515.291466306 -515.291466306 Force two-norm initial, final = 0.299514 2.71393e-09 Force max component initial, final = 0.28247 1.68501e-09 Final line search alpha, max atom move = 1 1.68501e-09 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3645 | 0.3645 | 0.3645 | 0.0 | 83.89 Neigh | 0.022362 | 0.022362 | 0.022362 | 0.0 | 5.15 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 2.88 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.09 Other | | 0.03467 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 325393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325393 -515.3253 -515.3253 -213.07585 -4.4402851 -62.780004 -572.00727 -515.3253 0 325400 -515.32605 -515.32605 -50.721671 -57.157463 -62.447321 -32.56023 -515.32605 0 325500 -515.32639 -515.32639 -2.6312069 -1.6942856 -4.9906794 -1.2086556 -515.32639 0 325600 -515.3264 -515.3264 -0.48930586 -0.57737729 -0.59306821 -0.29747209 -515.3264 0 325700 -515.3264 -515.3264 0.61750069 0.47891083 1.031971 0.34162023 -515.3264 0 325800 -515.3264 -515.3264 0.36470483 0.45801045 0.19799788 0.43810616 -515.3264 0 325900 -515.3264 -515.3264 0.00069764963 0.0016256055 0.00052488864 -5.7545276e-05 -515.3264 0 325907 -515.3264 -515.3264 -0.007011969 -0.010325093 -0.0027443898 -0.0079664247 -515.3264 0 Loop time of 0.529951 on 1 procs for 514 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.325299689 -515.326401788 -515.326401788 Force two-norm initial, final = 0.480371 1.06657e-05 Force max component initial, final = 0.453139 8.17805e-06 Final line search alpha, max atom move = 1 8.17805e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43375 | 0.43375 | 0.43375 | 0.0 | 81.85 Neigh | 0.037331 | 0.037331 | 0.037331 | 0.0 | 7.04 Comm | 0.015839 | 0.015839 | 0.015839 | 0.0 | 2.99 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.04243 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325907 -515.37403 -515.37403 -244.03234 85.173087 -77.988385 -739.28173 -515.37403 0 326000 -515.3759 -515.3759 7.5830838 -12.272341 -31.208181 66.229773 -515.3759 0 326100 -515.37592 -515.37592 0.78340516 -5.5232979 0.65845024 7.2150631 -515.37592 0 326200 -515.37592 -515.37592 0.62588938 -0.43819401 0.88024889 1.4356132 -515.37592 0 326300 -515.37592 -515.37592 -0.10080005 -0.27333811 -0.061945252 0.032883204 -515.37592 0 326392 -515.37592 -515.37592 -0.0083641945 -0.020896316 0.0066087896 -0.010805057 -515.37592 0 Loop time of 0.842936 on 1 procs for 485 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 = -515.374026487 -515.37591951 -515.37591951 Force two-norm initial, final = 0.625038 2.13171e-05 Force max component initial, final = 0.585553 1.6547e-05 Final line search alpha, max atom move = 1 1.6547e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65103 | 0.65103 | 0.65103 | 0.0 | 77.23 Neigh | 0.076971 | 0.076971 | 0.076971 | 0.0 | 9.13 Comm | 0.040779 | 0.040779 | 0.040779 | 0.0 | 4.84 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.07 Other | | 0.0735 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326392 -515.4356 -515.4356 -269.90725 163.051 -91.590964 -881.18178 -515.4356 0 326400 -515.43753 -515.43753 100.41162 64.871322 218.62573 17.737805 -515.43753 0 326500 -515.43835 -515.43835 -3.3066536 -9.0755782 -5.9954384 5.1510559 -515.43835 0 326600 -515.43838 -515.43838 0.83955053 0.79383408 1.3704863 0.35433123 -515.43838 0 326700 -515.43838 -515.43838 -0.15430971 -0.018446377 -0.44688693 0.0024041756 -515.43838 0 326800 -515.43838 -515.43838 -0.0016863125 -0.02765056 0.010233594 0.012358029 -515.43838 0 326885 -515.43838 -515.43838 0.00016428749 0.0010883788 0.00070143848 -0.0012969548 -515.43838 0 Loop time of 0.693308 on 1 procs for 493 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 = -515.435604451 -515.438376312 -515.438376312 Force two-norm initial, final = 0.752666 1.85622e-06 Force max component initial, final = 0.697805 1.02712e-06 Final line search alpha, max atom move = 1 1.02712e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5646 | 0.5646 | 0.5646 | 0.0 | 81.44 Neigh | 0.039814 | 0.039814 | 0.039814 | 0.0 | 5.74 Comm | 0.018404 | 0.018404 | 0.018404 | 0.0 | 2.65 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.08 Other | | 0.06984 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 326885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326885 -515.50848 -515.50848 -343.85128 118.24038 -127.53151 -1022.2627 -515.50848 0 326900 -515.51171 -515.51171 -30.28196 12.278191 24.343038 -127.46711 -515.51171 0 327000 -515.51231 -515.51231 36.326722 18.420067 85.324561 5.235539 -515.51231 0 327100 -515.51233 -515.51233 1.1660978 2.3870169 3.5176406 -2.4063641 -515.51233 0 327200 -515.51233 -515.51233 0.61128677 -0.23510284 1.6817556 0.38720753 -515.51233 0 327300 -515.51233 -515.51233 -0.026702247 0.071890193 -0.32257487 0.17057793 -515.51233 0 327400 -515.51233 -515.51233 -0.00016942957 -0.00031063732 -0.0022909093 0.0020932579 -515.51233 0 327496 -515.51233 -515.51233 1.5861998e-05 -3.5124932e-06 8.8100846e-05 -3.700236e-05 -515.51233 0 Loop time of 0.814301 on 1 procs for 611 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 = -515.508484777 -515.512330146 -515.512330146 Force two-norm initial, final = 0.868146 9.62075e-08 Force max component initial, final = 0.809342 6.97326e-08 Final line search alpha, max atom move = 1 6.97326e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67783 | 0.67783 | 0.67783 | 0.0 | 83.24 Neigh | 0.042645 | 0.042645 | 0.042645 | 0.0 | 5.24 Comm | 0.02317 | 0.02317 | 0.02317 | 0.0 | 2.85 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.09 Other | | 0.06979 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 327496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327496 -515.59127 -515.59127 -343.60191 177.16536 -135.00515 -1072.9659 -515.59127 0 327500 -515.59401 -515.59401 -436.03342 -410.73773 204.63792 -1102.0005 -515.59401 0 327600 -515.59562 -515.59562 2.2790356 4.2153026 5.0283741 -2.4065699 -515.59562 0 327700 -515.59566 -515.59566 -3.240794 -5.5401909 -2.7171309 -1.4650602 -515.59566 0 327800 -515.59566 -515.59566 0.15652475 -0.11958195 0.22749648 0.36165971 -515.59566 0 327900 -515.59566 -515.59566 0.0043302852 0.014652401 -0.03064546 0.028983914 -515.59566 0 328000 -515.59566 -515.59566 0.00012356196 0.00015592546 6.6572075e-05 0.00014818834 -515.59566 0 328100 -515.59566 -515.59566 1.6948261e-07 -6.3134138e-07 -1.2141022e-07 1.2611994e-06 -515.59566 0 328156 -515.59566 -515.59566 5.1070081e-09 1.2471214e-08 1.8844306e-09 9.6537958e-10 -515.59566 0 Loop time of 0.946091 on 1 procs for 660 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 = -515.591272858 -515.595655935 -515.595655935 Force two-norm initial, final = 0.918627 1.8303e-11 Force max component initial, final = 0.849242 9.86688e-12 Final line search alpha, max atom move = 1 9.86688e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80466 | 0.80466 | 0.80466 | 0.0 | 85.05 Neigh | 0.041795 | 0.041795 | 0.041795 | 0.0 | 4.42 Comm | 0.021991 | 0.021991 | 0.021991 | 0.0 | 2.32 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.07 Other | | 0.07681 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328156 -515.6777 -515.6777 -314.68482 240.35798 -129.50553 -1054.9069 -515.6777 0 328200 -515.68183 -515.68183 22.062665 114.20997 -79.639645 31.61767 -515.68183 0 328300 -515.68222 -515.68222 -5.047035 -43.857026 9.1220103 19.593911 -515.68222 0 328400 -515.68223 -515.68223 0.18268092 0.36393173 0.51751203 -0.333401 -515.68223 0 328500 -515.68223 -515.68223 1.375065 2.7799782 0.2961405 1.0490762 -515.68223 0 328600 -515.68223 -515.68223 -0.50068993 -1.4473059 0.59143254 -0.64619641 -515.68223 0 328700 -515.68223 -515.68223 -0.012540059 0.0069740814 -0.052564313 0.0079700532 -515.68223 0 328762 -515.68223 -515.68223 -0.0025901133 -0.0041890459 -0.001395109 -0.002186185 -515.68223 0 Loop time of 0.95446 on 1 procs for 606 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 = -515.677702219 -515.682233074 -515.682233074 Force two-norm initial, final = 0.913541 5.13209e-06 Force max component initial, final = 0.834712 3.31318e-06 Final line search alpha, max atom move = 1 3.31318e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77783 | 0.77783 | 0.77783 | 0.0 | 81.49 Neigh | 0.053882 | 0.053882 | 0.053882 | 0.0 | 5.65 Comm | 0.043287 | 0.043287 | 0.043287 | 0.0 | 4.54 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.06 Other | | 0.07877 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 132 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 : 328762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328762 -515.76171 -515.76171 -337.22896 235.25237 -118.87325 -1128.066 -515.76171 0 328800 -515.76564 -515.76564 -47.314161 -49.933234 8.1392626 -100.14851 -515.76564 0 328900 -515.76598 -515.76598 -0.18991154 -0.71144417 0.12540281 0.016306739 -515.76598 0 329000 -515.76598 -515.76598 -3.2582734 -2.8965835 -3.0234645 -3.8547722 -515.76598 0 329100 -515.76598 -515.76598 -0.88300169 -1.6555148 -0.14394736 -0.84954287 -515.76598 0 329200 -515.76598 -515.76598 0.35751253 0.89001955 0.38799367 -0.20547562 -515.76598 0 329300 -515.76598 -515.76598 0.018410872 0.01473054 0.019671273 0.020830802 -515.76598 0 329400 -515.76598 -515.76598 -0.00090206492 0.0037905479 -0.0048222315 -0.0016745111 -515.76598 0 329442 -515.76598 -515.76598 -3.9452818e-05 -0.0006664768 -0.00058587361 0.001133992 -515.76598 0 Loop time of 1.06174 on 1 procs for 680 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 = -515.761705262 -515.765977821 -515.765977821 Force two-norm initial, final = 0.960505 1.17288e-06 Force max component initial, final = 0.892342 8.9715e-07 Final line search alpha, max atom move = 1 8.9715e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85505 | 0.85505 | 0.85505 | 0.0 | 80.53 Neigh | 0.055788 | 0.055788 | 0.055788 | 0.0 | 5.25 Comm | 0.048638 | 0.048638 | 0.048638 | 0.0 | 4.58 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.06 Other | | 0.1014 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 329442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329442 -515.83334 -515.83334 -289.65665 212.70938 -110.73281 -970.94651 -515.83334 0 329500 -515.83611 -515.83611 9.7875561 22.170608 9.3110995 -2.1190395 -515.83611 0 329600 -515.83622 -515.83622 -1.6028818 -3.4602266 2.7371865 -4.0856054 -515.83622 0 329700 -515.83622 -515.83622 0.70054866 0.11378269 2.7677285 -0.77986521 -515.83622 0 329800 -515.83622 -515.83622 -0.0028513381 -0.007296163 -0.0097996672 0.008541816 -515.83622 0 329900 -515.83622 -515.83622 0.00055004694 0.00053609779 0.00055914789 0.00055489516 -515.83622 0 330000 -515.83622 -515.83622 4.691865e-08 1.2402505e-08 7.4854276e-08 5.3499168e-08 -515.83622 0 330030 -515.83622 -515.83622 -5.1089128e-08 1.9887799e-07 -3.8070648e-07 2.8561107e-08 -515.83622 0 Loop time of 0.63612 on 1 procs for 588 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.83334077 -515.836218567 -515.836218567 Force two-norm initial, final = 0.825325 3.44044e-10 Force max component initial, final = 0.767844 3.01024e-10 Final line search alpha, max atom move = 1 3.01024e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54195 | 0.54195 | 0.54195 | 0.0 | 85.20 Neigh | 0.021868 | 0.021868 | 0.021868 | 0.0 | 3.44 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 2.81 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.10 Other | | 0.05368 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 330030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330030 -515.87886 -515.87886 -218.16912 120.70778 -129.14505 -646.07011 -515.87886 0 330100 -515.88 -515.88 1.3339153 -36.650177 -21.910494 62.562417 -515.88 0 330200 -515.88002 -515.88002 0.62917813 1.1564867 0.1689574 0.56209034 -515.88002 0 330300 -515.88002 -515.88002 0.089526036 0.026710759 0.11695836 0.12490899 -515.88002 0 330400 -515.88002 -515.88002 0.0012277055 -0.023180358 0.017097392 0.0097660822 -515.88002 0 330423 -515.88002 -515.88002 0.012361834 0.012347765 0.01333053 0.011407205 -515.88002 0 Loop time of 0.440288 on 1 procs for 393 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 = -515.878856413 -515.880023901 -515.880023901 Force two-norm initial, final = 0.550092 1.8222e-05 Force max component initial, final = 0.51082 1.05389e-05 Final line search alpha, max atom move = 1 1.05389e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37439 | 0.37439 | 0.37439 | 0.0 | 85.03 Neigh | 0.018989 | 0.018989 | 0.018989 | 0.0 | 4.31 Comm | 0.011825 | 0.011825 | 0.011825 | 0.0 | 2.69 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.08 Other | | 0.03464 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330423 -515.88795 -515.88795 -52.085988 63.452607 -77.243903 -142.46667 -515.88795 0 330500 -515.88799 -515.88799 -1.1119316 -1.3435814 -1.38604 -0.60617343 -515.88799 0 330600 -515.88799 -515.88799 0.11203115 -0.025482712 0.1049008 0.25667536 -515.88799 0 330700 -515.88799 -515.88799 0.015414269 0.020056504 -0.0032203768 0.029406678 -515.88799 0 330742 -515.88799 -515.88799 -0.00077541412 -0.00021486218 -0.00058505456 -0.0015263256 -515.88799 0 Loop time of 0.32723 on 1 procs for 319 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887950345 -515.887988681 -515.887988681 Force two-norm initial, final = 0.139288 1.64053e-06 Force max component initial, final = 0.112626 1.20664e-06 Final line search alpha, max atom move = 1 1.20664e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27468 | 0.27468 | 0.27468 | 0.0 | 83.94 Neigh | 0.016126 | 0.016126 | 0.016126 | 0.0 | 4.93 Comm | 0.0093024 | 0.0093024 | 0.0093024 | 0.0 | 2.84 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.09 Other | | 0.02678 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 330742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330742 -515.85694 -515.85694 125.43833 -11.864424 -16.515392 404.6948 -515.85694 0 330800 -515.85752 -515.85752 5.456916 7.2085141 7.5310139 1.6312199 -515.85752 0 330900 -515.85753 -515.85753 0.11032472 -0.89803275 0.90933187 0.31967506 -515.85753 0 331000 -515.85753 -515.85753 0.62194627 0.43960991 0.5304856 0.8957433 -515.85753 0 331100 -515.85753 -515.85753 -0.078077057 -0.0073580192 -0.03901508 -0.18785807 -515.85753 0 331200 -515.85753 -515.85753 -1.1952814e-06 8.5836043e-05 0.0001111183 -0.00020054018 -515.85753 0 331300 -515.85753 -515.85753 -4.1535546e-07 1.3878062e-06 -2.4471313e-06 -1.8674133e-07 -515.85753 0 331356 -515.85753 -515.85753 1.2456497e-09 -1.2349386e-07 3.5287725e-08 9.1943086e-08 -515.85753 0 Loop time of 0.682637 on 1 procs for 614 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 = -515.856938365 -515.857528254 -515.857528254 Force two-norm initial, final = 0.342028 1.27904e-10 Force max component initial, final = 0.319918 9.76364e-11 Final line search alpha, max atom move = 1 9.76364e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56891 | 0.56891 | 0.56891 | 0.0 | 83.34 Neigh | 0.024831 | 0.024831 | 0.024831 | 0.0 | 3.64 Comm | 0.017227 | 0.017227 | 0.017227 | 0.0 | 2.52 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.08 Other | | 0.07098 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 331356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331356 -515.79071 -515.79071 289.34346 -85.883305 43.244192 910.66949 -515.79071 0 331400 -515.79325 -515.79325 6.6410024 97.418283 -59.674056 -17.82122 -515.79325 0 331500 -515.79333 -515.79333 -0.010055335 0.097328312 -0.17558264 0.048088317 -515.79333 0 331600 -515.79333 -515.79333 -0.87348176 -0.8425307 -1.4148771 -0.36303744 -515.79333 0 331700 -515.79333 -515.79333 -0.076811086 -0.55394219 -0.10569703 0.42920597 -515.79333 0 331800 -515.79333 -515.79333 -0.079965084 -0.16153702 -0.17171077 0.093352536 -515.79333 0 331900 -515.79333 -515.79333 -0.010753459 0.091263196 -0.071894057 -0.051629514 -515.79333 0 332000 -515.79333 -515.79333 0.0023586828 -0.00066931595 0.001408441 0.0063369233 -515.79333 0 332100 -515.79333 -515.79333 0.0012006384 0.0023063018 2.7735747e-05 0.0012678776 -515.79333 0 332200 -515.79333 -515.79333 5.7446957e-08 6.7478967e-08 5.1056499e-08 5.3805404e-08 -515.79333 0 332284 -515.79333 -515.79333 -8.133875e-09 -5.1846343e-09 -1.1709526e-08 -7.507465e-09 -515.79333 0 Loop time of 0.977207 on 1 procs for 928 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.790713077 -515.793330257 -515.793330257 Force two-norm initial, final = 0.765685 1.33939e-11 Force max component initial, final = 0.719959 9.25885e-12 Final line search alpha, max atom move = 1 9.25885e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83336 | 0.83336 | 0.83336 | 0.0 | 85.28 Neigh | 0.035784 | 0.035784 | 0.035784 | 0.0 | 3.66 Comm | 0.026458 | 0.026458 | 0.026458 | 0.0 | 2.71 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.10 Other | | 0.08049 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 332284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332284 -515.70025 -515.70025 418.63695 -139.94565 93.287117 1302.5694 -515.70025 0 332300 -515.70456 -515.70456 146.03357 161.072 125.33511 151.69361 -515.70456 0 332400 -515.7053 -515.7053 -0.50374775 -3.3611427 3.5572688 -1.7073694 -515.7053 0 332500 -515.70531 -515.70531 -0.88201354 -4.8822175 -1.3944439 3.6306208 -515.70531 0 332600 -515.70531 -515.70531 2.5401855 4.2431482 -0.094387332 3.4717956 -515.70531 0 332700 -515.70531 -515.70531 0.033872203 -0.0084586211 0.044780035 0.065295197 -515.70531 0 332800 -515.70531 -515.70531 -0.00019450815 -0.00062390062 0.0016543132 -0.001613937 -515.70531 0 332900 -515.70531 -515.70531 -0.00022692067 -0.00014406056 -0.00068656236 0.0001498609 -515.70531 0 333000 -515.70531 -515.70531 -6.0976553e-07 2.7460966e-06 -3.1629858e-06 -1.4124074e-06 -515.70531 0 333057 -515.70531 -515.70531 1.8731931e-07 5.3590415e-07 1.308221e-07 -1.0476831e-07 -515.70531 0 Loop time of 1.17548 on 1 procs for 773 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 = -515.700248024 -515.705307064 -515.705307064 Force two-norm initial, final = 1.09487 4.48061e-10 Force max component initial, final = 1.02998 4.23941e-10 Final line search alpha, max atom move = 1 4.23941e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96656 | 0.96656 | 0.96656 | 0.0 | 82.23 Neigh | 0.030827 | 0.030827 | 0.030827 | 0.0 | 2.62 Comm | 0.041723 | 0.041723 | 0.041723 | 0.0 | 3.55 Output | 0.012378 | 0.012378 | 0.012378 | 0.0 | 1.05 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.07 Other | | 0.1232 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 333057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333057 -515.59828 -515.59828 490.03254 -166.54652 122.91914 1513.725 -515.59828 0 333100 -515.60478 -515.60478 -13.411247 -35.247452 -13.269772 8.2834844 -515.60478 0 333200 -515.6051 -515.6051 -6.4309814 -12.253076 -4.2245457 -2.8153225 -515.6051 0 333300 -515.60511 -515.60511 -1.1482982 -1.4743102 -0.88688333 -1.083701 -515.60511 0 333400 -515.60511 -515.60511 0.18435555 0.22894315 0.24426023 0.079863273 -515.60511 0 333500 -515.60511 -515.60511 -0.0087621464 -0.01114872 -0.0078101219 -0.0073275974 -515.60511 0 333538 -515.60511 -515.60511 -0.0016260265 -0.0020011118 0.0030772484 -0.005954216 -515.60511 0 Loop time of 0.54816 on 1 procs for 481 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 = -515.59827681 -515.605106009 -515.605106009 Force two-norm initial, final = 1.27306 5.54123e-06 Force max component initial, final = 1.19727 4.70889e-06 Final line search alpha, max atom move = 1 4.70889e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45632 | 0.45632 | 0.45632 | 0.0 | 83.25 Neigh | 0.038361 | 0.038361 | 0.038361 | 0.0 | 7.00 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 2.67 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.08 Other | | 0.03828 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333538 -515.49604 -515.49604 494.35653 -187.00098 100.52555 1569.545 -515.49604 0 333600 -515.50316 -515.50316 -35.72436 -29.226048 -34.073734 -43.873299 -515.50316 0 333700 -515.50337 -515.50337 2.075076 1.684864 2.0192147 2.5211492 -515.50337 0 333800 -515.50337 -515.50337 -0.3443184 -0.093849653 -0.37115082 -0.56795471 -515.50337 0 333900 -515.50337 -515.50337 0.68265414 -0.91868869 2.1726184 0.79403272 -515.50337 0 334000 -515.50337 -515.50337 0.084407693 0.051106316 0.28094271 -0.078825948 -515.50337 0 334100 -515.50337 -515.50337 -0.044112332 -0.017456407 0.021829243 -0.13670983 -515.50337 0 334178 -515.50337 -515.50337 -0.00029359629 -0.0018282322 0.0007589222 0.00018852113 -515.50337 0 Loop time of 0.7081 on 1 procs for 640 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 = -515.496035741 -515.503371569 -515.503371569 Force two-norm initial, final = 1.31872 2.816e-06 Force max component initial, final = 1.24184 1.44727e-06 Final line search alpha, max atom move = 1 1.44727e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57677 | 0.57677 | 0.57677 | 0.0 | 81.45 Neigh | 0.058269 | 0.058269 | 0.058269 | 0.0 | 8.23 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 2.65 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.09 Other | | 0.05353 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 334178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334178 -515.40209 -515.40209 483.39646 -158.75575 80.867398 1528.0777 -515.40209 0 334200 -515.40817 -515.40817 -73.325946 -76.607246 54.097482 -197.46807 -515.40817 0 334300 -515.40896 -515.40896 6.7784629 5.2727227 8.6039686 6.4586975 -515.40896 0 334400 -515.40897 -515.40897 1.0305527 2.0334923 1.3307215 -0.27255564 -515.40897 0 334500 -515.40897 -515.40897 0.26085151 -0.086716079 0.30759011 0.56168051 -515.40897 0 334600 -515.40897 -515.40897 -0.045879847 0.12656604 -0.058026427 -0.20617916 -515.40897 0 334700 -515.40897 -515.40897 0.0016383472 -0.00041556775 -0.00084982059 0.0061804301 -515.40897 0 334800 -515.40897 -515.40897 0.00082975857 0.0012743073 0.0007886409 0.00042632747 -515.40897 0 334900 -515.40897 -515.40897 -6.3284791e-06 -1.3253547e-05 -1.2758631e-05 7.026741e-06 -515.40897 0 335000 -515.40897 -515.40897 -3.3198863e-08 -3.0448014e-07 3.4589936e-07 -1.4101581e-07 -515.40897 0 335040 -515.40897 -515.40897 1.3996797e-10 -3.9352031e-09 3.5574775e-09 7.9762947e-10 -515.40897 0 Loop time of 1.76934 on 1 procs for 862 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 = -515.402089014 -515.408966454 -515.408966454 Force two-norm initial, final = 1.27933 1.05936e-11 Force max component initial, final = 1.20948 3.11625e-12 Final line search alpha, max atom move = 1 3.11625e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5677 | 1.5677 | 1.5677 | 0.0 | 88.60 Neigh | 0.054624 | 0.054624 | 0.054624 | 0.0 | 3.09 Comm | 0.037907 | 0.037907 | 0.037907 | 0.0 | 2.14 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.05 Other | | 0.1081 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 335040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335040 -515.32135 -515.32135 435.04119 -163.40931 69.470794 1399.0621 -515.32135 0 335100 -515.32687 -515.32687 -36.581211 -16.862677 -32.115571 -60.765385 -515.32687 0 335200 -515.327 -515.327 -0.520448 -0.24316172 -1.9000394 0.58185718 -515.327 0 335300 -515.32701 -515.32701 1.8136897 1.3908679 1.5905497 2.4596515 -515.32701 0 335400 -515.32701 -515.32701 0.0019144646 0.0080595337 0.0049855027 -0.0073016425 -515.32701 0 335500 -515.32701 -515.32701 0.0066800442 0.011687858 0.005931114 0.0024211605 -515.32701 0 335600 -515.32701 -515.32701 1.1200677e-05 0.00014915955 -0.00013795192 2.2394407e-05 -515.32701 0 335700 -515.32701 -515.32701 2.5830746e-07 2.0434814e-07 1.2377404e-07 4.4680019e-07 -515.32701 0 335748 -515.32701 -515.32701 -1.9066515e-08 -1.5412337e-07 3.8262647e-08 5.8661182e-08 -515.32701 0 Loop time of 1.13225 on 1 procs for 708 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 = -515.321347595 -515.327008213 -515.327008213 Force two-norm initial, final = 1.17045 1.40141e-10 Force max component initial, final = 1.10778 1.22089e-10 Final line search alpha, max atom move = 1 1.22089e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9391 | 0.9391 | 0.9391 | 0.0 | 82.94 Neigh | 0.08297 | 0.08297 | 0.08297 | 0.0 | 7.33 Comm | 0.031131 | 0.031131 | 0.031131 | 0.0 | 2.75 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.0782 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 335748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335748 -515.25367 -515.25367 329.8463 -161.40286 33.185452 1117.7563 -515.25367 0 335800 -515.25732 -515.25732 52.529301 102.78056 -17.772162 72.579509 -515.25732 0 335900 -515.2574 -515.2574 2.4620379 1.9255608 3.8819152 1.5786375 -515.2574 0 336000 -515.2574 -515.2574 -0.0077387885 -0.018548937 0.014826035 -0.019493464 -515.2574 0 336020 -515.2574 -515.2574 -0.13468086 0.061389108 -0.19746972 -0.26796195 -515.2574 0 Loop time of 0.426259 on 1 procs for 272 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 = -515.253672018 -515.257396451 -515.257396451 Force two-norm initial, final = 0.941146 0.000269354 Force max component initial, final = 0.885342 0.00021223 Final line search alpha, max atom move = 1 0.00021223 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32733 | 0.32733 | 0.32733 | 0.0 | 76.79 Neigh | 0.04468 | 0.04468 | 0.04468 | 0.0 | 10.48 Comm | 0.011727 | 0.011727 | 0.011727 | 0.0 | 2.75 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.07 Other | | 0.04218 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 336020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336020 -515.1988 -515.1988 279.5726 -90.805156 24.113739 905.40922 -515.1988 0 336100 -515.20125 -515.20125 -7.4553557 -55.533008 22.46817 10.698771 -515.20125 0 336200 -515.2013 -515.2013 -2.3112215 -1.4965632 -3.6990158 -1.7380854 -515.2013 0 336300 -515.2013 -515.2013 -0.76263419 -0.13788562 -4.243185 2.093168 -515.2013 0 336400 -515.2013 -515.2013 0.0025001457 -0.01245419 -0.010053239 0.030007866 -515.2013 0 336422 -515.2013 -515.2013 -0.0028920119 0.0059651388 -0.014275993 -0.00036518103 -515.2013 0 Loop time of 0.571345 on 1 procs for 402 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 = -515.198797247 -515.201298523 -515.201298523 Force two-norm initial, final = 0.759269 1.69093e-05 Force max component initial, final = 0.717333 1.13132e-05 Final line search alpha, max atom move = 1 1.13132e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42283 | 0.42283 | 0.42283 | 0.0 | 74.01 Neigh | 0.099351 | 0.099351 | 0.099351 | 0.0 | 17.39 Comm | 0.013361 | 0.013361 | 0.013361 | 0.0 | 2.34 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.07 Other | | 0.03531 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 336422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336422 -515.15849 -515.15849 226.95601 -8.1662544 13.735796 675.29848 -515.15849 0 336500 -515.15991 -515.15991 -13.006503 -68.218779 23.569297 5.629973 -515.15991 0 336600 -515.15993 -515.15993 1.6721765 1.9775988 2.0006766 1.038254 -515.15993 0 336700 -515.15993 -515.15993 -0.88471791 -1.0568886 -0.092134769 -1.5051303 -515.15993 0 336800 -515.15993 -515.15993 -0.19343154 -0.29924734 -0.28359087 0.0025435806 -515.15993 0 336900 -515.15993 -515.15993 -0.08025936 -0.024080485 -0.099777868 -0.11691973 -515.15993 0 337000 -515.15993 -515.15993 -0.24013561 -0.44414 -0.34022793 0.063961106 -515.15993 0 337028 -515.15993 -515.15993 -0.019221085 -0.0083532969 -0.008344332 -0.040965626 -515.15993 0 Loop time of 1.02594 on 1 procs for 606 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 = -515.158490181 -515.159934882 -515.159934882 Force two-norm initial, final = 0.564801 4.34224e-05 Force max component initial, final = 0.535144 3.24629e-05 Final line search alpha, max atom move = 1 3.24629e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87716 | 0.87716 | 0.87716 | 0.0 | 85.50 Neigh | 0.024767 | 0.024767 | 0.024767 | 0.0 | 2.41 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 1.76 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.06 Other | | 0.1053 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 55 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 : 337028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337028 -515.13343 -515.13343 174.38974 58.213642 6.8304251 458.12515 -515.13343 0 337100 -515.13409 -515.13409 15.322253 -3.592865 16.567466 32.992159 -515.13409 0 337200 -515.1341 -515.1341 -0.29510771 -0.2872156 -0.19657217 -0.40153536 -515.1341 0 337300 -515.1341 -515.1341 -0.64248209 -0.88658625 -0.37107515 -0.66978488 -515.1341 0 337400 -515.1341 -515.1341 -0.164378 -0.29452431 -0.45488415 0.25627446 -515.1341 0 337500 -515.1341 -515.1341 -0.01021812 0.0679085 -0.048175737 -0.050387125 -515.1341 0 337600 -515.1341 -515.1341 -0.0036042262 -0.0039053243 -0.0044259874 -0.0024813671 -515.1341 0 337700 -515.1341 -515.1341 -5.9413125e-05 1.0277639e-05 -3.9674129e-05 -0.00014884289 -515.1341 0 337726 -515.1341 -515.1341 -6.870855e-06 -5.6414283e-06 5.1232174e-06 -2.0094354e-05 -515.1341 0 Loop time of 1.29252 on 1 procs for 698 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 = -515.133433527 -515.134104496 -515.134104496 Force two-norm initial, final = 0.385848 4.89639e-08 Force max component initial, final = 0.363111 1.59269e-08 Final line search alpha, max atom move = 1 1.59269e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 80.80 Neigh | 0.043949 | 0.043949 | 0.043949 | 0.0 | 3.40 Comm | 0.091301 | 0.091301 | 0.091301 | 0.0 | 7.06 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.05 Other | | 0.1121 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 337726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337726 -515.12187 -515.12187 49.368598 -40.552374 -3.7247294 192.3829 -515.12187 0 337800 -515.12199 -515.12199 0.69372314 8.3597578 -1.6035283 -4.6750601 -515.12199 0 337900 -515.122 -515.122 -0.0090475444 0.048105287 -0.1958158 0.12056788 -515.122 0 338000 -515.122 -515.122 -0.007711739 0.011285879 0.036376493 -0.07079759 -515.122 0 338020 -515.122 -515.122 0.0012854742 -0.003689619 0.0052420265 0.0023040152 -515.122 0 Loop time of 0.303173 on 1 procs for 294 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.121872322 -515.121996484 -515.121996484 Force two-norm initial, final = 0.164471 6.33356e-06 Force max component initial, final = 0.152504 4.1556e-06 Final line search alpha, max atom move = 1 4.1556e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25612 | 0.25612 | 0.25612 | 0.0 | 84.48 Neigh | 0.013019 | 0.013019 | 0.013019 | 0.0 | 4.29 Comm | 0.00863 | 0.00863 | 0.00863 | 0.0 | 2.85 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.10 Other | | 0.02506 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 338020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338020 -515.12257 -515.12257 -7.577786 11.664484 -11.796087 -22.601755 -515.12257 0 338100 -515.12257 -515.12257 0.88349737 0.4553867 0.40341975 1.7916856 -515.12257 0 338200 -515.12257 -515.12257 -0.098643322 -0.13520439 -0.1329757 -0.027749872 -515.12257 0 338300 -515.12257 -515.12257 -0.012608546 -0.090905738 -0.018724192 0.071804293 -515.12257 0 338400 -515.12257 -515.12257 0.005775988 0.028622819 -0.0029177301 -0.008377125 -515.12257 0 338432 -515.12257 -515.12257 0.00019585407 7.5467284e-05 0.00025444107 0.00025765386 -515.12257 0 Loop time of 0.492685 on 1 procs for 412 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 = -515.12256699 -515.122568177 -515.122568177 Force two-norm initial, final = 0.0226448 2.05565e-06 Force max component initial, final = 0.0179174 4.33038e-07 Final line search alpha, max atom move = 1 4.33038e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41594 | 0.41594 | 0.41594 | 0.0 | 84.42 Neigh | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 0.37 Comm | 0.011338 | 0.011338 | 0.011338 | 0.0 | 2.30 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.06309 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 338432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338432 -515.13567 -515.13567 -62.899284 63.16158 -19.472627 -232.3868 -515.13567 0 338500 -515.13584 -515.13584 -0.56684159 0.82291525 -1.9025249 -0.62091513 -515.13584 0 338600 -515.13584 -515.13584 -0.48425847 -1.0630185 -0.010442149 -0.37931473 -515.13584 0 338700 -515.13584 -515.13584 -0.12705855 0.048809891 -0.1357249 -0.29426066 -515.13584 0 338800 -515.13584 -515.13584 -0.0021969444 -0.0017248932 -0.0018510522 -0.0030148878 -515.13584 0 338802 -515.13584 -515.13584 -0.012322019 0.0070959256 -0.02258566 -0.021476322 -515.13584 0 Loop time of 0.383655 on 1 procs for 370 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.135665182 -515.135838239 -515.135838239 Force two-norm initial, final = 0.200657 2.65323e-05 Force max component initial, final = 0.184223 1.79037e-05 Final line search alpha, max atom move = 1 1.79037e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3231 | 0.3231 | 0.3231 | 0.0 | 84.22 Neigh | 0.015449 | 0.015449 | 0.015449 | 0.0 | 4.03 Comm | 0.011178 | 0.011178 | 0.011178 | 0.0 | 2.91 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.09 Other | | 0.03349 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 338802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338802 -515.1625 -515.1625 -188.86518 -51.764468 -28.999259 -485.83181 -515.1625 0 338900 -515.16327 -515.16327 -3.2550351 -2.2871935 -5.4736913 -2.0042205 -515.16327 0 339000 -515.16328 -515.16328 -0.048800291 -1.2170086 1.2772591 -0.20665142 -515.16328 0 339100 -515.16328 -515.16328 -0.19122035 -0.86139524 0.24475156 0.042982638 -515.16328 0 339200 -515.16328 -515.16328 -0.11145796 -0.1386778 -0.09022089 -0.10547518 -515.16328 0 339300 -515.16328 -515.16328 -0.014669161 -0.0076071012 -0.045788985 0.0093886038 -515.16328 0 339400 -515.16328 -515.16328 -0.00021451894 -0.00091684327 0.00031130005 -3.8013591e-05 -515.16328 0 339500 -515.16328 -515.16328 -0.0001382411 -0.00021557854 -0.00010714013 -9.2004634e-05 -515.16328 0 339600 -515.16328 -515.16328 1.0095156e-07 5.9488191e-08 1.3544958e-07 1.079169e-07 -515.16328 0 339608 -515.16328 -515.16328 1.3431826e-07 2.3103931e-07 1.851766e-07 -1.3261122e-08 -515.16328 0 Loop time of 1.11484 on 1 procs for 806 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 = -515.162501079 -515.163279015 -515.163279015 Force two-norm initial, final = 0.408049 2.39822e-10 Force max component initial, final = 0.385117 1.83119e-10 Final line search alpha, max atom move = 1 1.83119e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94619 | 0.94619 | 0.94619 | 0.0 | 84.87 Neigh | 0.034815 | 0.034815 | 0.034815 | 0.0 | 3.12 Comm | 0.050677 | 0.050677 | 0.050677 | 0.0 | 4.55 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.07 Other | | 0.08225 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 339608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339608 -515.20479 -515.20479 -225.95426 27.596831 -33.410357 -672.04926 -515.20479 0 339700 -515.20629 -515.20629 -3.1195668 -13.875762 18.14909 -13.632029 -515.20629 0 339800 -515.20632 -515.20632 -4.483819 -4.6225335 -7.1707957 -1.658128 -515.20632 0 339900 -515.20632 -515.20632 -4.0926081 -4.6825677 -2.4115797 -5.1836769 -515.20632 0 340000 -515.20632 -515.20632 -1.1894673 -1.8288832 -0.60665445 -1.1328643 -515.20632 0 340100 -515.20632 -515.20632 -0.018296519 0.0040691538 -0.03676299 -0.02219572 -515.20632 0 340200 -515.20632 -515.20632 -0.00039748774 0.0004617818 -0.0006827898 -0.00097145523 -515.20632 0 340300 -515.20632 -515.20632 -4.9106023e-06 -7.8279258e-06 -1.3418135e-06 -5.5620676e-06 -515.20632 0 340400 -515.20632 -515.20632 1.5861076e-07 7.8233893e-08 3.195465e-07 7.8051887e-08 -515.20632 0 340500 -515.20632 -515.20632 3.6177255e-09 3.9752577e-09 8.7053099e-09 -1.8273913e-09 -515.20632 0 340514 -515.20632 -515.20632 7.2797803e-09 -3.4622847e-09 1.1616239e-08 1.3685386e-08 -515.20632 0 Loop time of 1.08537 on 1 procs for 906 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.2047892 -515.20631865 -515.20631865 Force two-norm initial, final = 0.562437 1.51838e-11 Force max component initial, final = 0.532649 1.08469e-11 Final line search alpha, max atom move = 1 1.08469e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90798 | 0.90798 | 0.90798 | 0.0 | 83.66 Neigh | 0.045694 | 0.045694 | 0.045694 | 0.0 | 4.21 Comm | 0.031686 | 0.031686 | 0.031686 | 0.0 | 2.92 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.10 Other | | 0.09877 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 340514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340514 -515.26165 -515.26165 -257.17093 106.33375 -36.628916 -841.21763 -515.26165 0 340600 -515.26407 -515.26407 -7.8990491 -14.181391 -8.5864615 -0.92929473 -515.26407 0 340700 -515.26411 -515.26411 -2.33094 -2.290185 -1.0127973 -3.6898378 -515.26411 0 340800 -515.26411 -515.26411 -0.23788854 0.13312986 -0.15211401 -0.69468148 -515.26411 0 340900 -515.26411 -515.26411 -0.002905411 0.00042472252 -0.0056171986 -0.003523757 -515.26411 0 340937 -515.26411 -515.26411 0.0031190314 -0.0018586287 0.0075804215 0.0036353015 -515.26411 0 Loop time of 0.520557 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.261645684 -515.264107419 -515.264107419 Force two-norm initial, final = 0.709066 7.08079e-06 Force max component initial, final = 0.666599 6.00555e-06 Final line search alpha, max atom move = 1 6.00555e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41064 | 0.41064 | 0.41064 | 0.0 | 78.89 Neigh | 0.047777 | 0.047777 | 0.047777 | 0.0 | 9.18 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 3.22 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.10 Other | | 0.04477 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 340937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340937 -515.33189 -515.33189 -283.87088 173.88274 -37.653549 -987.84184 -515.33189 0 341000 -515.33525 -515.33525 -76.563115 -88.360531 -77.166191 -64.162625 -515.33525 0 341100 -515.33537 -515.33537 4.9276143 8.7779803 6.7206303 -0.71576784 -515.33537 0 341200 -515.33538 -515.33538 -2.3904736 -4.6588457 -4.915334 2.4027588 -515.33538 0 341300 -515.33538 -515.33538 0.17005784 0.17030764 0.36283601 -0.022970125 -515.33538 0 341400 -515.33538 -515.33538 0.0025966891 0.049837149 -0.018996143 -0.023050938 -515.33538 0 341500 -515.33538 -515.33538 -0.00050120273 -0.00064392585 -0.00058600046 -0.00027368188 -515.33538 0 341600 -515.33538 -515.33538 1.0697941e-05 1.0709526e-05 9.8121868e-06 1.157211e-05 -515.33538 0 341680 -515.33538 -515.33538 -4.0553258e-08 -5.3552121e-08 -3.0366014e-08 -3.7741638e-08 -515.33538 0 Loop time of 1.1084 on 1 procs for 743 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 = -515.331885339 -515.335379502 -515.335379502 Force two-norm initial, final = 0.838917 6.80353e-11 Force max component initial, final = 0.782609 4.24117e-11 Final line search alpha, max atom move = 1 4.24117e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82066 | 0.82066 | 0.82066 | 0.0 | 74.04 Neigh | 0.16672 | 0.16672 | 0.16672 | 0.0 | 15.04 Comm | 0.043523 | 0.043523 | 0.043523 | 0.0 | 3.93 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.08 Other | | 0.07652 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 210 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 : 341680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341680 -515.41383 -515.41383 -332.29504 173.61783 -50.477293 -1120.0257 -515.41383 0 341700 -515.41797 -515.41797 -120.18766 10.215501 -264.08552 -106.69295 -515.41797 0 341800 -515.41845 -515.41845 6.296979 9.832396 -1.6549244 10.713465 -515.41845 0 341900 -515.41847 -515.41847 1.7263935 -1.8213372 1.5172864 5.4832313 -515.41847 0 342000 -515.41848 -515.41848 -0.54696541 0.13774056 0.62306766 -2.4017044 -515.41848 0 342100 -515.41848 -515.41848 0.12019178 0.23312057 0.12001239 0.0074423813 -515.41848 0 342200 -515.41848 -515.41848 0.14916766 0.16800214 0.09605274 0.18344809 -515.41848 0 342300 -515.41848 -515.41848 -0.027622289 -0.05747283 -0.074529136 0.0491351 -515.41848 0 342400 -515.41848 -515.41848 -0.003573316 0.0059074018 0.0061478555 -0.022775205 -515.41848 0 342478 -515.41848 -515.41848 -8.5800852e-05 0.0005811571 -0.00067259179 -0.00016596787 -515.41848 0 Loop time of 0.953094 on 1 procs for 798 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 = -515.413830141 -515.418475554 -515.418475554 Force two-norm initial, final = 0.949642 7.19276e-07 Force max component initial, final = 0.887105 5.32569e-07 Final line search alpha, max atom move = 1 5.32569e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78348 | 0.78348 | 0.78348 | 0.0 | 82.20 Neigh | 0.037718 | 0.037718 | 0.037718 | 0.0 | 3.96 Comm | 0.034794 | 0.034794 | 0.034794 | 0.0 | 3.65 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.08 Other | | 0.09615 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 342478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342478 -515.50688 -515.50688 -368.577 161.43623 -61.76249 -1205.4047 -515.50688 0 342500 -515.51178 -515.51178 15.169936 96.759251 -24.564984 -26.684459 -515.51178 0 342600 -515.51238 -515.51238 19.049945 3.5491552 -10.169331 63.77001 -515.51238 0 342700 -515.51241 -515.51241 0.031305788 2.2833067 -0.11583509 -2.0735543 -515.51241 0 342800 -515.51241 -515.51241 0.36936617 -0.66301572 1.4986542 0.27246004 -515.51241 0 342900 -515.51241 -515.51241 0.090068252 -0.25102732 -0.43555478 0.95678686 -515.51241 0 343000 -515.51241 -515.51241 0.46407366 0.47157591 0.060518984 0.86012608 -515.51241 0 343100 -515.51241 -515.51241 0.020726178 0.037360184 0.044757879 -0.019939528 -515.51241 0 343200 -515.51241 -515.51241 -0.00015878954 0.010885269 -0.0090005159 -0.0023611219 -515.51241 0 343300 -515.51241 -515.51241 -5.3279003e-07 1.0900203e-05 -1.2337178e-05 -1.6139451e-07 -515.51241 0 343400 -515.51241 -515.51241 1.4222196e-08 -5.601352e-09 6.8696422e-08 -2.0428483e-08 -515.51241 0 343474 -515.51241 -515.51241 -4.0213628e-08 -1.6855301e-08 7.712843e-09 -1.1149843e-07 -515.51241 0 Loop time of 1.0755 on 1 procs for 996 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.506875969 -515.512413638 -515.512413638 Force two-norm initial, final = 1.02127 9.13042e-11 Force max component initial, final = 0.954442 8.82927e-11 Final line search alpha, max atom move = 1 8.82927e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87845 | 0.87845 | 0.87845 | 0.0 | 81.68 Neigh | 0.066844 | 0.066844 | 0.066844 | 0.0 | 6.22 Comm | 0.03033 | 0.03033 | 0.03033 | 0.0 | 2.82 Output | 0.016334 | 0.016334 | 0.016334 | 0.0 | 1.52 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.09 Other | | 0.0826 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 156 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343474 -515.60593 -515.60593 -458.44133 123.10826 -109.09279 -1389.3395 -515.60593 0 343500 -515.61196 -515.61196 -7.9488085 -79.02209 -20.016346 75.19201 -515.61196 0 343600 -515.6126 -515.6126 4.8532734 2.9995758 4.9834157 6.5768289 -515.6126 0 343700 -515.61262 -515.61262 0.3948779 0.21276004 2.9945133 -2.0226396 -515.61262 0 343800 -515.61262 -515.61262 1.7316538 0.37328448 4.1254634 0.69621352 -515.61262 0 343900 -515.61262 -515.61262 -0.0049664309 -0.021868467 0.06294009 -0.055970915 -515.61262 0 344000 -515.61262 -515.61262 -0.0025744802 -0.010726618 -0.0030727472 0.0060759242 -515.61262 0 344100 -515.61262 -515.61262 -0.00048882991 0.0013241438 -0.00048667596 -0.0023039576 -515.61262 0 344172 -515.61262 -515.61262 -0.0057452904 -0.0053039197 -0.0047725299 -0.0071594215 -515.61262 0 Loop time of 0.826694 on 1 procs for 698 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 = -515.605932632 -515.612617611 -515.612617611 Force two-norm initial, final = 1.16438 1.02707e-05 Force max component initial, final = 1.09973 5.66764e-06 Final line search alpha, max atom move = 1 5.66764e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69134 | 0.69134 | 0.69134 | 0.0 | 83.63 Neigh | 0.040317 | 0.040317 | 0.040317 | 0.0 | 4.88 Comm | 0.020669 | 0.020669 | 0.020669 | 0.0 | 2.50 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.08 Other | | 0.07357 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 344172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344172 -515.70619 -515.70619 -492.84265 94.66023 -105.08287 -1468.1053 -515.70619 0 344200 -515.71237 -515.71237 -17.729386 -18.784894 -30.750636 -3.6526272 -515.71237 0 344300 -515.71288 -515.71288 -7.5552543 -2.221087 -17.676541 -2.768135 -515.71288 0 344400 -515.71289 -515.71289 1.2585102 3.510694 -0.030894867 0.29573137 -515.71289 0 344500 -515.71289 -515.71289 0.45909196 0.19684965 1.211895 -0.031468751 -515.71289 0 344600 -515.71289 -515.71289 -0.050370672 -0.0049702204 -1.1976916 1.0515498 -515.71289 0 344700 -515.71289 -515.71289 -0.03720979 0.0095065151 0.23014118 -0.35127707 -515.71289 0 344800 -515.71289 -515.71289 0.015480945 -0.0011490033 -0.057347995 0.10493983 -515.71289 0 344900 -515.71289 -515.71289 -0.0037580522 0.0055895694 -0.013826249 -0.003037477 -515.71289 0 344938 -515.71289 -515.71289 0.0014136158 0.0012473932 0.0010742116 0.0019192426 -515.71289 0 Loop time of 0.96291 on 1 procs for 766 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7061921 -515.712890763 -515.712890763 Force two-norm initial, final = 1.22037 2.15205e-06 Force max component initial, final = 1.16163 1.51879e-06 Final line search alpha, max atom move = 1 1.51879e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78751 | 0.78751 | 0.78751 | 0.0 | 81.78 Neigh | 0.078268 | 0.078268 | 0.078268 | 0.0 | 8.13 Comm | 0.033997 | 0.033997 | 0.033997 | 0.0 | 3.53 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.07 Other | | 0.06226 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 344938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344938 -515.79665 -515.79665 -432.52935 74.577481 -73.882162 -1298.2834 -515.79665 0 345000 -515.80163 -515.80163 15.06807 -44.887012 87.908278 2.1829437 -515.80163 0 345100 -515.80172 -515.80172 -2.0936484 -4.0264034 0.72062868 -2.9751705 -515.80172 0 345200 -515.80172 -515.80172 -0.64968332 -1.329652 -1.1055856 0.48618764 -515.80172 0 345300 -515.80172 -515.80172 -0.3467928 -1.419058 -0.39302407 0.7717037 -515.80172 0 345400 -515.80172 -515.80172 -0.008672985 -0.070646711 -0.00027723862 0.044904994 -515.80172 0 345424 -515.80172 -515.80172 -0.011932945 0.0035633409 -0.0029941769 -0.036367999 -515.80172 0 Loop time of 1.05317 on 1 procs for 486 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796650719 -515.801721732 -515.801721732 Force two-norm initial, final = 1.07667 3.08401e-05 Force max component initial, final = 1.02689 2.87693e-05 Final line search alpha, max atom move = 1 2.87693e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85243 | 0.85243 | 0.85243 | 0.0 | 80.94 Neigh | 0.083749 | 0.083749 | 0.083749 | 0.0 | 7.95 Comm | 0.044528 | 0.044528 | 0.044528 | 0.0 | 4.23 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.05 Other | | 0.07185 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 345424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345424 -515.86402 -515.86402 -310.38638 36.333612 -27.860937 -939.63181 -515.86402 0 345500 -515.86659 -515.86659 27.938603 -6.0699294 103.88664 -14.000897 -515.86659 0 345600 -515.86662 -515.86662 -1.0407914 -1.0907993 -0.90244037 -1.1291346 -515.86662 0 345700 -515.86662 -515.86662 0.37936609 0.19617326 0.35472014 0.58720486 -515.86662 0 345800 -515.86662 -515.86662 -0.24740105 -0.21113961 -0.62647691 0.095413382 -515.86662 0 345900 -515.86662 -515.86662 0.00018189934 0.00087083132 0.00020337228 -0.00052850557 -515.86662 0 346000 -515.86662 -515.86662 3.8650682e-05 -0.00052103938 0.00035527696 0.00028171446 -515.86662 0 346100 -515.86662 -515.86662 -5.7530384e-06 3.4600195e-06 -7.8853998e-06 -1.2833735e-05 -515.86662 0 346200 -515.86662 -515.86662 2.1861753e-08 -3.0169392e-07 2.2929835e-07 1.3798083e-07 -515.86662 0 346271 -515.86662 -515.86662 1.0892878e-09 7.6352109e-09 1.8081341e-09 -6.1754816e-09 -515.86662 0 Loop time of 1.30706 on 1 procs for 847 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 = -515.86401654 -515.866622448 -515.866622448 Force two-norm initial, final = 0.77788 8.38272e-12 Force max component initial, final = 0.742983 6.03536e-12 Final line search alpha, max atom move = 1 6.03536e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 79.63 Neigh | 0.096111 | 0.096111 | 0.096111 | 0.0 | 7.35 Comm | 0.028397 | 0.028397 | 0.028397 | 0.0 | 2.17 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.07 Other | | 0.1407 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 346271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346271 -515.89671 -515.89671 -154.07994 -28.959991 30.265815 -463.54563 -515.89671 0 346300 -515.89725 -515.89725 52.652842 103.10807 10.959102 43.891354 -515.89725 0 346400 -515.8973 -515.8973 -5.4969469 -7.9394964 -4.7689936 -3.7823506 -515.8973 0 346500 -515.8973 -515.8973 -0.072513475 0.3358524 -0.76449783 0.21110501 -515.8973 0 346600 -515.8973 -515.8973 0.1887023 0.25255462 0.13711813 0.17643414 -515.8973 0 346700 -515.8973 -515.8973 -0.00060995587 -0.0015802603 -0.0043844255 0.0041348182 -515.8973 0 346800 -515.8973 -515.8973 1.952052e-05 0.0018258776 -0.0010387564 -0.00072855967 -515.8973 0 346900 -515.8973 -515.8973 7.1670188e-06 -4.6154503e-05 3.180924e-05 3.5846319e-05 -515.8973 0 346930 -515.8973 -515.8973 1.4190709e-07 1.2535661e-06 -2.6638088e-06 1.835964e-06 -515.8973 0 Loop time of 0.888001 on 1 procs for 659 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 = -515.896710543 -515.897298805 -515.897298805 Force two-norm initial, final = 0.383493 5.36932e-09 Force max component initial, final = 0.366457 2.10563e-09 Final line search alpha, max atom move = 1 2.10563e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76554 | 0.76554 | 0.76554 | 0.0 | 86.21 Neigh | 0.018214 | 0.018214 | 0.018214 | 0.0 | 2.05 Comm | 0.030835 | 0.030835 | 0.030835 | 0.0 | 3.47 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.09 Other | | 0.07244 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 346930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346930 -515.88901 -515.88901 20.592919 -106.47991 93.29921 74.959459 -515.88901 0 347000 -515.88905 -515.88905 0.67769264 0.85816183 0.21613804 0.95877805 -515.88905 0 347100 -515.88905 -515.88905 0.16659848 0.12668083 0.27084696 0.10226765 -515.88905 0 347200 -515.88905 -515.88905 0.097491355 0.11163374 0.26952235 -0.088682026 -515.88905 0 347300 -515.88905 -515.88905 0.076623423 0.64694753 -0.12381667 -0.29326058 -515.88905 0 347400 -515.88905 -515.88905 -0.001590107 -0.0018415202 -0.00089501434 -0.0020337865 -515.88905 0 347500 -515.88905 -515.88905 -4.7066796e-05 -5.3744198e-05 -4.6022181e-05 -4.1434011e-05 -515.88905 0 347600 -515.88905 -515.88905 -4.6813209e-06 -2.5459513e-06 -5.9469808e-06 -5.5510305e-06 -515.88905 0 347691 -515.88905 -515.88905 6.3955675e-08 -8.0066105e-08 1.7003273e-07 1.019004e-07 -515.88905 0 Loop time of 0.881488 on 1 procs for 761 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889010995 -515.889048609 -515.889048609 Force two-norm initial, final = 0.130302 1.71945e-10 Force max component initial, final = 0.0841697 1.34402e-10 Final line search alpha, max atom move = 1 1.34402e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7695 | 0.7695 | 0.7695 | 0.0 | 87.30 Neigh | 0.0066955 | 0.0066955 | 0.0066955 | 0.0 | 0.76 Comm | 0.023913 | 0.023913 | 0.023913 | 0.0 | 2.71 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.09 Other | | 0.08042 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 347691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347691 -515.84338 -515.84338 182.48588 -184.98404 142.53798 589.9037 -515.84338 0 347700 -515.8443 -515.8443 -87.385362 -41.043436 -116.64209 -104.47056 -515.8443 0 347800 -515.84452 -515.84452 2.8196555 4.1647026 -0.60462377 4.8988878 -515.84452 0 347900 -515.84452 -515.84452 -0.61509355 -2.0010736 -0.47409559 0.6298885 -515.84452 0 348000 -515.84452 -515.84452 -0.12280572 -0.38803227 0.00016161131 0.019453492 -515.84452 0 348100 -515.84452 -515.84452 -0.20194708 -0.33353453 -0.11988339 -0.15242333 -515.84452 0 348200 -515.84452 -515.84452 0.052195566 0.06762594 0.05833332 0.030627439 -515.84452 0 348300 -515.84452 -515.84452 0.036089528 0.03037822 0.031287573 0.04660279 -515.84452 0 348307 -515.84452 -515.84452 -0.058226709 0.030675957 -0.044723497 -0.16063259 -515.84452 0 Loop time of 0.874287 on 1 procs for 616 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843382764 -515.844524719 -515.844524719 Force two-norm initial, final = 0.527469 0.000141134 Force max component initial, final = 0.466311 0.000126969 Final line search alpha, max atom move = 1 0.000126969 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71512 | 0.71512 | 0.71512 | 0.0 | 81.79 Neigh | 0.073206 | 0.073206 | 0.073206 | 0.0 | 8.37 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 2.42 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.08 Other | | 0.06394 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 348307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348307 -515.77017 -515.77017 271.93238 -288.13801 122.95516 980.97999 -515.77017 0 348400 -515.77309 -515.77309 -2.5538414 -9.7680652 -6.6751312 8.7816721 -515.77309 0 348500 -515.7731 -515.7731 -1.3880956 -5.2093114 4.0686123 -3.0235876 -515.7731 0 348600 -515.7731 -515.7731 -0.45129216 -3.9614401 0.39261665 2.214947 -515.7731 0 348700 -515.7731 -515.7731 0.097569254 0.50364984 0.67811629 -0.88905836 -515.7731 0 348800 -515.7731 -515.7731 -0.0010172578 0.0060121714 -0.0061359036 -0.0029280412 -515.7731 0 348900 -515.7731 -515.7731 -0.00011299273 -0.00021329537 -6.7250027e-05 -5.8432789e-05 -515.7731 0 349000 -515.7731 -515.7731 2.906147e-07 1.7637506e-06 -1.6219832e-06 7.3007672e-07 -515.7731 0 349094 -515.7731 -515.7731 -7.7610745e-09 3.0519851e-08 -9.9221862e-08 4.5418788e-08 -515.7731 0 Loop time of 1.28126 on 1 procs for 787 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 = -515.770171977 -515.773104699 -515.773104699 Force two-norm initial, final = 0.855368 9.25478e-11 Force max component initial, final = 0.775543 7.8452e-11 Final line search alpha, max atom move = 1 7.8452e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 86.16 Neigh | 0.043072 | 0.043072 | 0.043072 | 0.0 | 3.36 Comm | 0.027237 | 0.027237 | 0.027237 | 0.0 | 2.13 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.07 Other | | 0.106 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 349094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349094 -515.6819 -515.6819 379.28301 -284.86836 156.54528 1266.1721 -515.6819 0 349100 -515.68511 -515.68511 -8.2006276 19.993949 -8.4205034 -36.175328 -515.68511 0 349200 -515.68654 -515.68654 -11.059806 -19.796748 -2.2232605 -11.159408 -515.68654 0 349300 -515.68656 -515.68656 -3.6016707 -6.7663048 -1.8795112 -2.1591962 -515.68656 0 349400 -515.68656 -515.68656 0.31754495 0.46060303 0.14404322 0.34798859 -515.68656 0 349500 -515.68656 -515.68656 -0.003705959 -0.0040308045 -0.0046277181 -0.0024593544 -515.68656 0 349541 -515.68656 -515.68656 8.4931922e-06 -6.1330199e-05 2.6706262e-05 6.0103514e-05 -515.68656 0 Loop time of 0.746966 on 1 procs for 447 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 = -515.681899087 -515.686561544 -515.686561544 Force two-norm initial, final = 1.08555 3.09411e-07 Force max component initial, final = 1.00119 7.53057e-08 Final line search alpha, max atom move = 1 7.53057e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60507 | 0.60507 | 0.60507 | 0.0 | 81.00 Neigh | 0.091019 | 0.091019 | 0.091019 | 0.0 | 12.19 Comm | 0.013838 | 0.013838 | 0.013838 | 0.0 | 1.85 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.06 Other | | 0.03652 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349541 -515.62791 -515.62791 328.86311 95.921239 -49.382809 940.05091 -515.62791 0 349600 -515.63025 -515.63025 15.773551 9.5626288 15.56574 22.192286 -515.63025 0 349700 -515.63031 -515.63031 3.742698 3.4957602 4.4830161 3.2493177 -515.63031 0 349800 -515.63031 -515.63031 -0.021348043 -0.0068826612 -0.033219932 -0.023941536 -515.63031 0 349873 -515.63031 -515.63031 0.0077999772 0.021477724 -0.0028031459 0.0047253538 -515.63031 0 Loop time of 0.372843 on 1 procs for 332 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 = -515.627911335 -515.630305967 -515.630305967 Force two-norm initial, final = 0.782882 2.33085e-05 Force max component initial, final = 0.743507 1.69911e-05 Final line search alpha, max atom move = 1 1.69911e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3046 | 0.3046 | 0.3046 | 0.0 | 81.70 Neigh | 0.029443 | 0.029443 | 0.029443 | 0.0 | 7.90 Comm | 0.010653 | 0.010653 | 0.010653 | 0.0 | 2.86 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.09 Other | | 0.02776 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 67 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 : 349873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349873 -515.52928 -515.52928 466.69082 -221.80038 132.65959 1489.2132 -515.52928 0 349900 -515.53503 -515.53503 -81.509218 -82.211276 92.496611 -254.81299 -515.53503 0 350000 -515.53552 -515.53552 -1.3578555 -2.9531482 -1.2531133 0.13269513 -515.53552 0 350100 -515.53552 -515.53552 1.9297696 2.4238773 0.19531947 3.1701121 -515.53552 0 350200 -515.53552 -515.53552 0.58042067 -0.020478967 0.53458851 1.2271524 -515.53552 0 350300 -515.53552 -515.53552 0.011410667 0.02484889 0.038544521 -0.02916141 -515.53552 0 350400 -515.53552 -515.53552 0.0017234019 -0.0054947474 0.0074289652 0.0032359879 -515.53552 0 350500 -515.53552 -515.53552 1.8565258e-05 6.8026977e-06 -1.3720555e-05 6.2613632e-05 -515.53552 0 350600 -515.53552 -515.53552 4.5686177e-07 -3.6960144e-06 -2.5522979e-06 7.6188977e-06 -515.53552 0 350700 -515.53552 -515.53552 -1.058426e-08 -1.3242294e-08 -1.960752e-08 1.0970321e-09 -515.53552 0 350724 -515.53552 -515.53552 -1.9920921e-10 -6.934845e-09 -3.8240944e-09 1.0161312e-08 -515.53552 0 Loop time of 1.26584 on 1 procs for 851 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 = -515.529277357 -515.535522776 -515.535522776 Force two-norm initial, final = 1.25494 1.38477e-11 Force max component initial, final = 1.17811 8.03765e-12 Final line search alpha, max atom move = 1 8.03765e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0578 | 1.0578 | 1.0578 | 0.0 | 83.56 Neigh | 0.039469 | 0.039469 | 0.039469 | 0.0 | 3.12 Comm | 0.025368 | 0.025368 | 0.025368 | 0.0 | 2.00 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.1423 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350724 -515.44196 -515.44196 480.78702 -151.756 137.13437 1456.9827 -515.44196 0 350800 -515.44783 -515.44783 -3.9020279 6.1411341 -22.483205 4.6359871 -515.44783 0 350900 -515.4479 -515.4479 -9.3937024 -8.5389374 -9.440141 -10.202029 -515.4479 0 351000 -515.44791 -515.44791 -5.0006636 -4.5300841 -5.1606033 -5.3113034 -515.44791 0 351100 -515.44791 -515.44791 -0.065866023 -0.071608962 -0.037379025 -0.088610084 -515.44791 0 351200 -515.44791 -515.44791 -0.0042715834 -0.0027259795 -0.0042644654 -0.0058243055 -515.44791 0 351300 -515.44791 -515.44791 -0.0002628034 -0.00050111296 -0.00013217128 -0.00015512595 -515.44791 0 351388 -515.44791 -515.44791 -1.6877672e-05 -2.5361866e-05 -1.4417506e-05 -1.0853644e-05 -515.44791 0 Loop time of 0.768542 on 1 procs for 664 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 = -515.441955732 -515.447912462 -515.447912462 Force two-norm initial, final = 1.22076 2.54915e-08 Force max component initial, final = 1.15299 2.00794e-08 Final line search alpha, max atom move = 1 2.00794e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62449 | 0.62449 | 0.62449 | 0.0 | 81.26 Neigh | 0.055174 | 0.055174 | 0.055174 | 0.0 | 7.18 Comm | 0.020959 | 0.020959 | 0.020959 | 0.0 | 2.73 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.08 Other | | 0.06715 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351388 -515.36765 -515.36765 428.52588 -149.24554 114.39669 1320.4265 -515.36765 0 351400 -515.37145 -515.37145 63.391402 164.474 -115.2979 140.99811 -515.37145 0 351500 -515.37246 -515.37246 49.73039 51.404595 63.892696 33.89388 -515.37246 0 351600 -515.37248 -515.37248 1.3449859 2.7593047 0.8095939 0.46605919 -515.37248 0 351700 -515.37248 -515.37248 -0.37317618 -0.30079224 -0.54141205 -0.27732423 -515.37248 0 351800 -515.37248 -515.37248 -0.0070375821 -0.032111126 0.02997013 -0.01897175 -515.37248 0 351900 -515.37248 -515.37248 -0.00078460817 -0.0058495173 0.00017945716 0.0033162356 -515.37248 0 351916 -515.37248 -515.37248 -0.00022995944 -0.00056688447 -0.00011706135 -5.9324918e-06 -515.37248 0 Loop time of 0.536489 on 1 procs for 528 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 = -515.367653447 -515.372484991 -515.372484991 Force two-norm initial, final = 1.10473 5.56974e-07 Force max component initial, final = 1.04529 4.48948e-07 Final line search alpha, max atom move = 1 4.48948e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45059 | 0.45059 | 0.45059 | 0.0 | 83.99 Neigh | 0.026163 | 0.026163 | 0.026163 | 0.0 | 4.88 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 2.74 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.09 Other | | 0.04442 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 351916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351916 -515.30662 -515.30662 363.44601 -134.42387 88.717847 1136.044 -515.30662 0 352000 -515.31011 -515.31011 6.6290088 5.8303337 7.832891 6.2238017 -515.31011 0 352100 -515.31014 -515.31014 2.3832245 -0.068850013 5.8050124 1.4135112 -515.31014 0 352200 -515.31014 -515.31014 -0.65402802 -0.16476033 -1.0661133 -0.73121043 -515.31014 0 352300 -515.31014 -515.31014 -0.71302369 -0.1408036 -0.26096279 -1.7373047 -515.31014 0 352400 -515.31014 -515.31014 -0.065228358 -0.024767444 -0.16578042 -0.0051372156 -515.31014 0 352409 -515.31014 -515.31014 0.031159616 0.077949797 0.030255012 -0.014725961 -515.31014 0 Loop time of 0.523293 on 1 procs for 493 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 = -515.306620232 -515.310140793 -515.310140793 Force two-norm initial, final = 0.948421 7.81608e-05 Force max component initial, final = 0.899618 6.17485e-05 Final line search alpha, max atom move = 1 6.17485e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44192 | 0.44192 | 0.44192 | 0.0 | 84.45 Neigh | 0.025932 | 0.025932 | 0.025932 | 0.0 | 4.96 Comm | 0.014464 | 0.014464 | 0.014464 | 0.0 | 2.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.09 Other | | 0.04041 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352409 -515.25977 -515.25977 272.20249 -58.252409 52.35246 822.50741 -515.25977 0 352500 -515.26176 -515.26176 6.8624317 7.3717776 1.5750047 11.640513 -515.26176 0 352600 -515.26176 -515.26176 0.80081276 1.0137927 0.67018997 0.71845561 -515.26176 0 352700 -515.26176 -515.26176 1.804201 1.5347433 2.5492321 1.3286277 -515.26176 0 352800 -515.26176 -515.26176 0.42472354 -3.9390949 4.3927653 0.82050013 -515.26176 0 352900 -515.26176 -515.26176 0.024816555 0.029684435 -0.026714652 0.071479883 -515.26176 0 353000 -515.26176 -515.26176 0.10529059 0.023758473 0.32410379 -0.031990495 -515.26176 0 353100 -515.26176 -515.26176 0.039598127 0.03964579 0.058003114 0.021145477 -515.26176 0 353200 -515.26176 -515.26176 -0.00015252763 -0.00049617178 0.00052680442 -0.00048821554 -515.26176 0 353203 -515.26176 -515.26176 5.3655525e-05 -0.00059448694 -0.00027126633 0.0010267198 -515.26176 0 Loop time of 1.08371 on 1 procs for 794 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 = -515.259767455 -515.261763375 -515.261763375 Force two-norm initial, final = 0.687379 1.33778e-06 Force max component initial, final = 0.651511 8.13243e-07 Final line search alpha, max atom move = 1 8.13243e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87623 | 0.87623 | 0.87623 | 0.0 | 80.85 Neigh | 0.059146 | 0.059146 | 0.059146 | 0.0 | 5.46 Comm | 0.052772 | 0.052772 | 0.052772 | 0.0 | 4.87 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.07 Other | | 0.09465 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 353203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353203 -515.22717 -515.22717 216.73221 32.72321 32.025416 585.448 -515.22717 0 353300 -515.22823 -515.22823 0.45546249 -0.14902992 0.94586265 0.56955474 -515.22823 0 353400 -515.22823 -515.22823 1.0260078 2.1215492 0.34595171 0.6105226 -515.22823 0 353500 -515.22823 -515.22823 0.37519889 0.20595018 0.79913658 0.12050991 -515.22823 0 353600 -515.22823 -515.22823 0.0032837774 0.0041056804 -0.0017685596 0.0075142114 -515.22823 0 353700 -515.22823 -515.22823 0.00067555873 0.00097494481 0.00066155417 0.00039017719 -515.22823 0 353800 -515.22823 -515.22823 1.4035996e-05 -7.2276829e-05 0.00010924552 5.1392967e-06 -515.22823 0 353900 -515.22823 -515.22823 3.941988e-06 3.1765047e-06 5.1172604e-06 3.5321989e-06 -515.22823 0 353992 -515.22823 -515.22823 9.3252512e-11 -7.2848434e-09 -3.4191936e-09 1.0983794e-08 -515.22823 0 Loop time of 1.01175 on 1 procs for 789 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 = -515.227170048 -515.228232407 -515.228232407 Force two-norm initial, final = 0.489681 1.4141e-11 Force max component initial, final = 0.463831 8.70208e-12 Final line search alpha, max atom move = 1 8.70208e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88834 | 0.88834 | 0.88834 | 0.0 | 87.80 Neigh | 0.022674 | 0.022674 | 0.022674 | 0.0 | 2.24 Comm | 0.028046 | 0.028046 | 0.028046 | 0.0 | 2.77 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.07 Other | | 0.07189 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 353992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353992 -515.20935 -515.20935 105.77565 -7.498043 10.753039 314.07195 -515.20935 0 354000 -515.20959 -515.20959 -120.01877 -228.11604 -174.60734 42.66705 -515.20959 0 354100 -515.20967 -515.20967 1.4686923 1.0240824 3.3295631 0.052431534 -515.20967 0 354200 -515.20967 -515.20967 -0.4964874 -1.5765295 -0.59939216 0.68645945 -515.20967 0 354300 -515.20967 -515.20967 -0.13183363 -0.038596862 0.6044848 -0.96138884 -515.20967 0 354400 -515.20967 -515.20967 0.025098656 0.26152773 0.051157289 -0.23738905 -515.20967 0 354500 -515.20967 -515.20967 0.00018548692 0.00018722281 0.0007571863 -0.00038794834 -515.20967 0 354519 -515.20967 -515.20967 -0.0013209769 -0.0074731816 0.0050518218 -0.001541571 -515.20967 0 Loop time of 0.747877 on 1 procs for 527 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 = -515.209348434 -515.209674623 -515.209674623 Force two-norm initial, final = 0.263321 7.29469e-06 Force max component initial, final = 0.248871 5.92227e-06 Final line search alpha, max atom move = 1 5.92227e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64402 | 0.64402 | 0.64402 | 0.0 | 86.11 Neigh | 0.011883 | 0.011883 | 0.011883 | 0.0 | 1.59 Comm | 0.026719 | 0.026719 | 0.026719 | 0.0 | 3.57 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.07 Other | | 0.06464 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 354519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354519 -515.20392 -515.20392 19.629491 -15.303237 -5.5572333 79.748945 -515.20392 0 354600 -515.20395 -515.20395 -0.37984945 -1.365621 -0.98991175 1.2159845 -515.20395 0 354700 -515.20395 -515.20395 -0.2865481 0.2446796 -0.64210288 -0.46222104 -515.20395 0 354800 -515.20395 -515.20395 -0.028495399 -0.028457142 0.085229119 -0.14225817 -515.20395 0 354898 -515.20395 -515.20395 -9.5920567e-05 0.0045259353 -0.0038297928 -0.00098390427 -515.20395 0 Loop time of 0.518027 on 1 procs for 379 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 = -515.203923633 -515.203947255 -515.203947255 Force two-norm initial, final = 0.0685995 5.96123e-06 Force max component initial, final = 0.0631986 3.58675e-06 Final line search alpha, max atom move = 1 3.58675e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43621 | 0.43621 | 0.43621 | 0.0 | 84.21 Neigh | 0.0066979 | 0.0066979 | 0.0066979 | 0.0 | 1.29 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 2.15 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.08 Other | | 0.06354 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 354898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354898 -515.2109 -515.2109 -37.555021 39.21057 -19.971186 -131.90445 -515.2109 0 354900 -515.2109 -515.2109 -19.472957 -31.237281 -26.118069 -1.0635225 -515.2109 0 355000 -515.21095 -515.21095 0.011421797 -0.28520446 0.39047417 -0.071004315 -515.21095 0 355100 -515.21095 -515.21095 0.040559235 0.16378584 -0.1229853 0.080877163 -515.21095 0 355200 -515.21095 -515.21095 0.0056399174 -0.013526205 0.011642919 0.018803038 -515.21095 0 355298 -515.21095 -515.21095 0.00045207251 -0.00089711523 -0.0011592334 0.0034125662 -515.21095 0 Loop time of 0.511643 on 1 procs for 400 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 = -515.210897397 -515.210950826 -515.210950826 Force two-norm initial, final = 0.115045 2.97137e-06 Force max component initial, final = 0.104532 2.70443e-06 Final line search alpha, max atom move = 1 2.70443e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45408 | 0.45408 | 0.45408 | 0.0 | 88.75 Neigh | 0.0086644 | 0.0086644 | 0.0086644 | 0.0 | 1.69 Comm | 0.011704 | 0.011704 | 0.011704 | 0.0 | 2.29 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.08 Other | | 0.03672 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 355298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355298 -515.23059 -515.23059 -130.01217 7.8103403 -35.632992 -362.21387 -515.23059 0 355300 -515.23062 -515.23062 -52.43965 -92.233962 -83.911121 18.826133 -515.23062 0 355400 -515.23102 -515.23102 -2.4878998 -3.3449405 0.49414153 -4.6129003 -515.23102 0 355500 -515.23102 -515.23102 -0.96583598 -0.65181184 -0.14026371 -2.1054324 -515.23102 0 355600 -515.23102 -515.23102 -0.48709228 -1.0292938 -0.52235157 0.090368545 -515.23102 0 355700 -515.23102 -515.23102 0.029260681 0.022519827 0.030761419 0.034500796 -515.23102 0 355798 -515.23102 -515.23102 0.0016136986 0.0016928985 0.0013662229 0.0017819743 -515.23102 0 Loop time of 0.553923 on 1 procs for 500 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 = -515.230594962 -515.231023595 -515.231023595 Force two-norm initial, final = 0.303484 2.70884e-06 Force max component initial, final = 0.287039 1.41215e-06 Final line search alpha, max atom move = 1 1.41215e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44741 | 0.44741 | 0.44741 | 0.0 | 80.77 Neigh | 0.046525 | 0.046525 | 0.046525 | 0.0 | 8.40 Comm | 0.015624 | 0.015624 | 0.015624 | 0.0 | 2.82 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.08 Other | | 0.04381 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355798 -515.26527 -515.26527 -212.72338 -8.5887086 -49.538079 -580.04334 -515.26527 0 355800 -515.26533 -515.26533 -85.024117 -150.22865 -140.95462 36.110925 -515.26533 0 355900 -515.26639 -515.26639 7.5757464 32.087246 -4.7500529 -4.6099535 -515.26639 0 356000 -515.26639 -515.26639 -1.2922125 -1.0311254 -0.9715791 -1.8739331 -515.26639 0 356100 -515.2664 -515.2664 -0.41660394 0.21320213 -1.0064824 -0.45653159 -515.2664 0 356153 -515.2664 -515.2664 0.12706953 0.11004847 0.14172498 0.12943514 -515.2664 0 Loop time of 0.373276 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.265266987 -515.266395134 -515.266395134 Force two-norm initial, final = 0.486021 0.000266238 Force max component initial, final = 0.459611 0.000112279 Final line search alpha, max atom move = 1 0.000112279 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30777 | 0.30777 | 0.30777 | 0.0 | 82.45 Neigh | 0.023704 | 0.023704 | 0.023704 | 0.0 | 6.35 Comm | 0.011246 | 0.011246 | 0.011246 | 0.0 | 3.01 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.09 Other | | 0.03015 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 356153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356153 -515.31467 -515.31467 -244.09027 78.767926 -59.667744 -751.37099 -515.31467 0 356200 -515.31652 -515.31652 -42.050002 -91.098088 36.807088 -71.859007 -515.31652 0 356300 -515.31662 -515.31662 -7.2246135 2.2949497 -10.921773 -13.047017 -515.31662 0 356400 -515.31662 -515.31662 0.97930575 -0.86192001 -0.13208306 3.9319203 -515.31662 0 356500 -515.31662 -515.31662 0.20307555 -0.055507306 0.70006769 -0.035333743 -515.31662 0 356584 -515.31662 -515.31662 0.0019234391 0.001086123 0.0041538287 0.00053036553 -515.31662 0 Loop time of 0.564708 on 1 procs for 431 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 = -515.314667669 -515.31661854 -515.31661854 Force two-norm initial, final = 0.63311 1.21003e-05 Force max component initial, final = 0.595264 3.29015e-06 Final line search alpha, max atom move = 1 3.29015e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46945 | 0.46945 | 0.46945 | 0.0 | 83.13 Neigh | 0.037508 | 0.037508 | 0.037508 | 0.0 | 6.64 Comm | 0.015308 | 0.015308 | 0.015308 | 0.0 | 2.71 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.08 Other | | 0.04187 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356584 -515.37743 -515.37743 -271.86354 154.01397 -68.63291 -900.97169 -515.37743 0 356600 -515.37993 -515.37993 -39.931038 -126.44353 -101.69101 108.34142 -515.37993 0 356700 -515.3803 -515.3803 -11.096298 -39.034961 -18.416309 24.162378 -515.3803 0 356800 -515.38032 -515.38032 -0.029083828 1.0611715 3.6257675 -4.7741905 -515.38032 0 356900 -515.38032 -515.38032 0.029551443 0.12024582 -0.25608325 0.22449176 -515.38032 0 357000 -515.38032 -515.38032 -0.00055213368 0.0011868049 -0.00066743617 -0.0021757697 -515.38032 0 357100 -515.38032 -515.38032 2.1463574e-07 6.726478e-06 -7.011943e-06 9.2937222e-07 -515.38032 0 357143 -515.38032 -515.38032 7.442399e-07 6.8160286e-07 1.0632213e-06 4.8789559e-07 -515.38032 0 Loop time of 0.623092 on 1 procs for 559 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.37743471 -515.380315978 -515.380315978 Force two-norm initial, final = 0.765951 1.08231e-09 Force max component initial, final = 0.713636 8.41962e-10 Final line search alpha, max atom move = 1 8.41962e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50971 | 0.50971 | 0.50971 | 0.0 | 81.80 Neigh | 0.042312 | 0.042312 | 0.042312 | 0.0 | 6.79 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 3.01 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.10 Other | | 0.05158 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 357143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357143 -515.45181 -515.45181 -323.82196 155.81009 -89.684574 -1037.5914 -515.45181 0 357200 -515.45565 -515.45565 -64.983461 -45.023167 -77.443047 -72.484169 -515.45565 0 357300 -515.45575 -515.45575 0.07582821 0.39536179 0.071832929 -0.23971009 -515.45575 0 357400 -515.45575 -515.45575 -1.5097248 -3.4708688 -2.8716905 1.8133848 -515.45575 0 357500 -515.45575 -515.45575 -0.41567304 -0.1336405 -0.23589268 -0.87748595 -515.45575 0 357600 -515.45575 -515.45575 0.003865578 -0.033729961 0.035044581 0.010282114 -515.45575 0 357700 -515.45575 -515.45575 0.00061693797 0.00036848288 0.00094513341 0.0005371976 -515.45575 0 357800 -515.45575 -515.45575 6.8984985e-06 5.7934808e-06 1.0624359e-05 4.2776561e-06 -515.45575 0 357900 -515.45575 -515.45575 4.2089633e-08 -3.0576242e-08 4.4404976e-08 1.1244017e-07 -515.45575 0 358000 -515.45575 -515.45575 1.8360789e-08 -6.6905341e-10 2.8688966e-08 2.7062454e-08 -515.45575 0 358023 -515.45575 -515.45575 -2.5715399e-08 -2.7144634e-08 -1.2688113e-09 -4.8732753e-08 -515.45575 0 Loop time of 1.24352 on 1 procs for 880 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 = -515.451805404 -515.455753881 -515.455753881 Force two-norm initial, final = 0.881222 4.69496e-11 Force max component initial, final = 0.821656 3.85934e-11 Final line search alpha, max atom move = 1 3.85934e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 84.00 Neigh | 0.065517 | 0.065517 | 0.065517 | 0.0 | 5.27 Comm | 0.051642 | 0.051642 | 0.051642 | 0.0 | 4.15 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.07 Other | | 0.08075 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 358023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358023 -515.53708 -515.53708 -357.8995 155.71216 -105.61428 -1123.7964 -515.53708 0 358100 -515.54177 -515.54177 23.752569 76.301749 20.420291 -25.464333 -515.54177 0 358200 -515.54185 -515.54185 -1.58322 -0.31075145 0.023203882 -4.4621124 -515.54185 0 358300 -515.54185 -515.54185 1.1568461 0.61846333 0.40835881 2.443716 -515.54185 0 358400 -515.54185 -515.54185 0.26587996 -0.044750441 0.40360678 0.43878356 -515.54185 0 358499 -515.54185 -515.54185 -0.0064827078 -0.029531419 -0.0064276592 0.016510955 -515.54185 0 Loop time of 0.962755 on 1 procs for 476 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 = -515.537077392 -515.541851051 -515.541851051 Force two-norm initial, final = 0.955206 2.79913e-05 Force max component initial, final = 0.889671 2.33694e-05 Final line search alpha, max atom move = 1 2.33694e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80347 | 0.80347 | 0.80347 | 0.0 | 83.46 Neigh | 0.057781 | 0.057781 | 0.057781 | 0.0 | 6.00 Comm | 0.037546 | 0.037546 | 0.037546 | 0.0 | 3.90 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.05 Other | | 0.06336 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 358499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358499 -515.62842 -515.62842 -326.29294 225.28646 -94.875405 -1109.2899 -515.62842 0 358500 -515.62862 -515.62862 260.77802 370.61671 269.18635 142.53098 -515.62862 0 358600 -515.63343 -515.63343 -25.566511 -36.95749 -17.542391 -22.199653 -515.63343 0 358700 -515.63347 -515.63347 0.069932537 -1.5823915 3.4066775 -1.6144884 -515.63347 0 358800 -515.63347 -515.63347 0.25304228 0.88011123 0.049169155 -0.17015355 -515.63347 0 358900 -515.63347 -515.63347 -0.1808351 -0.29062005 -0.090014098 -0.16187114 -515.63347 0 358951 -515.63347 -515.63347 0.0011721532 0.0013737102 0.0011789019 0.00096384744 -515.63347 0 Loop time of 0.576658 on 1 procs for 452 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 = -515.628416848 -515.633471753 -515.633471753 Force two-norm initial, final = 0.953817 2.03447e-06 Force max component initial, final = 0.877921 1.0867e-06 Final line search alpha, max atom move = 1 1.0867e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45653 | 0.45653 | 0.45653 | 0.0 | 79.17 Neigh | 0.053374 | 0.053374 | 0.053374 | 0.0 | 9.26 Comm | 0.013602 | 0.013602 | 0.013602 | 0.0 | 2.36 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.07 Other | | 0.05265 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 358951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358951 -515.72005 -515.72005 -388.22973 197.83195 -90.795601 -1271.7255 -515.72005 0 359000 -515.72504 -515.72504 69.702068 16.24295 -57.883178 250.74643 -515.72504 0 359100 -515.72531 -515.72531 -0.10356037 -1.1952189 1.9284845 -1.0439467 -515.72531 0 359200 -515.72531 -515.72531 -0.69694552 0.50389483 -1.601419 -0.99331239 -515.72531 0 359300 -515.72531 -515.72531 -0.010943423 -0.20914334 0.02152542 0.15478765 -515.72531 0 359400 -515.72531 -515.72531 2.3646436e-05 4.6876825e-05 3.3768952e-05 -9.7064696e-06 -515.72531 0 359448 -515.72531 -515.72531 -2.184234e-07 -4.8615149e-08 -7.1916929e-08 -5.3473814e-07 -515.72531 0 Loop time of 0.492307 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720050242 -515.725308791 -515.725308791 Force two-norm initial, final = 1.06924 1.53425e-09 Force max component initial, final = 1.00617 4.23136e-10 Final line search alpha, max atom move = 1 4.23136e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4105 | 0.4105 | 0.4105 | 0.0 | 83.38 Neigh | 0.028157 | 0.028157 | 0.028157 | 0.0 | 5.72 Comm | 0.014211 | 0.014211 | 0.014211 | 0.0 | 2.89 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.10 Other | | 0.03884 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 359448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359448 -515.8026 -515.8026 -388.16325 132.53965 -128.54298 -1168.4864 -515.8026 0 359500 -515.80661 -515.80661 -174.85518 -128.32706 -259.34414 -136.89435 -515.80661 0 359600 -515.80676 -515.80676 -2.5966497 2.8039309 0.086967933 -10.680848 -515.80676 0 359700 -515.80676 -515.80676 -0.73546739 1.1325287 0.22721503 -3.5661459 -515.80676 0 359800 -515.80676 -515.80676 -0.52878318 -1.6299024 0.14564615 -0.10209333 -515.80676 0 359900 -515.80676 -515.80676 0.061884197 0.005016214 0.18504634 -0.0044099605 -515.80676 0 360000 -515.80676 -515.80676 0.017763779 0.018239062 0.0064656274 0.028586647 -515.80676 0 360100 -515.80676 -515.80676 -0.0022500481 -0.000722772 -0.0074777907 0.0014504184 -515.80676 0 360200 -515.80676 -515.80676 -6.0395269e-06 -2.1361658e-05 8.0354139e-06 -4.792337e-06 -515.80676 0 360265 -515.80676 -515.80676 6.1378106e-07 6.6657267e-07 6.3264344e-07 5.4212706e-07 -515.80676 0 Loop time of 0.894011 on 1 procs for 817 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 = -515.80259989 -515.806758659 -515.806758659 Force two-norm initial, final = 0.977532 9.81647e-10 Force max component initial, final = 0.924201 5.26985e-10 Final line search alpha, max atom move = 1 5.26985e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75604 | 0.75604 | 0.75604 | 0.0 | 84.57 Neigh | 0.030909 | 0.030909 | 0.030909 | 0.0 | 3.46 Comm | 0.039138 | 0.039138 | 0.039138 | 0.0 | 4.38 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.08 Other | | 0.06701 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360265 -515.86257 -515.86257 -282.03675 94.620099 -96.094658 -844.63568 -515.86257 0 360300 -515.86447 -515.86447 -19.564253 -5.3869255 -1.1624846 -52.14335 -515.86447 0 360400 -515.86463 -515.86463 -1.7617393 -2.2207394 3.1395939 -6.2040724 -515.86463 0 360500 -515.86463 -515.86463 0.68263959 0.099363126 1.2048308 0.74372486 -515.86463 0 360600 -515.86463 -515.86463 -0.014675994 0.33850914 -0.30022753 -0.082309596 -515.86463 0 360700 -515.86463 -515.86463 0.002152931 -0.0054247631 -0.0029426432 0.014826199 -515.86463 0 360800 -515.86463 -515.86463 0.00047094267 0.0011851633 0.00054640415 -0.00031873946 -515.86463 0 360868 -515.86463 -515.86463 -1.0962589e-05 -2.50626e-05 -4.6690193e-05 3.8865025e-05 -515.86463 0 Loop time of 0.762751 on 1 procs for 603 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 = -515.862567277 -515.8646345 -515.8646345 Force two-norm initial, final = 0.705375 7.38301e-08 Force max component initial, final = 0.667872 3.69134e-08 Final line search alpha, max atom move = 1 3.69134e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62887 | 0.62887 | 0.62887 | 0.0 | 82.45 Neigh | 0.039744 | 0.039744 | 0.039744 | 0.0 | 5.21 Comm | 0.017022 | 0.017022 | 0.017022 | 0.0 | 2.23 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.07 Other | | 0.07644 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 360868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360868 -515.8883 -515.8883 -124.73139 39.037113 -44.447753 -368.78354 -515.8883 0 360900 -515.88863 -515.88863 -10.961036 -48.610685 -9.673875 25.401453 -515.88863 0 361000 -515.88865 -515.88865 -3.4427504 -5.4402216 -9.3596612 4.4716317 -515.88865 0 361100 -515.88865 -515.88865 -0.0066795182 0.55261435 -0.64429206 0.071639153 -515.88865 0 361200 -515.88865 -515.88865 0.55318542 0.057512937 0.83849373 0.7635496 -515.88865 0 361300 -515.88865 -515.88865 -0.00082767525 0.019244447 0.0038525803 -0.025580053 -515.88865 0 361400 -515.88865 -515.88865 1.786414e-05 0.00018064302 8.3812382e-06 -0.00013543184 -515.88865 0 361500 -515.88865 -515.88865 -1.4046712e-07 -2.9727766e-06 -3.2827461e-05 3.5378837e-05 -515.88865 0 361600 -515.88865 -515.88865 -1.4766277e-07 -2.7136834e-06 3.4716492e-06 -1.2009541e-06 -515.88865 0 361682 -515.88865 -515.88865 3.89056e-08 4.79161e-08 3.7800249e-08 3.1000451e-08 -515.88865 0 Loop time of 0.814084 on 1 procs for 814 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888303587 -515.888653582 -515.888653582 Force two-norm initial, final = 0.306177 7.61755e-11 Force max component initial, final = 0.29155 3.78759e-11 Final line search alpha, max atom move = 1 3.78759e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70085 | 0.70085 | 0.70085 | 0.0 | 86.09 Neigh | 0.021548 | 0.021548 | 0.021548 | 0.0 | 2.65 Comm | 0.022653 | 0.022653 | 0.022653 | 0.0 | 2.78 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.0681 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361682 -515.87394 -515.87394 50.95157 -35.289843 15.922147 172.22241 -515.87394 0 361700 -515.87406 -515.87406 -5.4585049 -4.8898031 -8.3741951 -3.1115165 -515.87406 0 361800 -515.87407 -515.87407 0.11783535 -0.75577299 -0.79667894 1.905958 -515.87407 0 361900 -515.87407 -515.87407 -0.020483908 0.19203476 -0.39494948 0.14146299 -515.87407 0 362000 -515.87407 -515.87407 -0.017629731 -0.017240445 -0.055205395 0.019556645 -515.87407 0 362100 -515.87407 -515.87407 8.5404552e-06 -0.00038025642 2.3658024e-08 0.00040585412 -515.87407 0 362116 -515.87407 -515.87407 9.5386812e-08 1.3076157e-06 2.3942872e-06 -3.4157424e-06 -515.87407 0 Loop time of 0.469268 on 1 procs for 434 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 = -515.873942831 -515.874073569 -515.874073569 Force two-norm initial, final = 0.151229 1.79673e-08 Force max component initial, final = 0.136143 4.22614e-09 Final line search alpha, max atom move = 1 4.22614e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40768 | 0.40768 | 0.40768 | 0.0 | 86.88 Neigh | 0.012489 | 0.012489 | 0.012489 | 0.0 | 2.66 Comm | 0.012183 | 0.012183 | 0.012183 | 0.0 | 2.60 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.09 Other | | 0.0364 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 362116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362116 -515.8219 -515.8219 220.81608 -109.59747 75.499991 696.54573 -515.8219 0 362200 -515.82347 -515.82347 -7.1239887 -11.944126 -5.4508887 -3.9769512 -515.82347 0 362300 -515.82348 -515.82348 -0.64913055 0.049669704 -0.36994465 -1.6271167 -515.82348 0 362400 -515.82348 -515.82348 -0.073436357 -0.11466953 -0.070629207 -0.03501033 -515.82348 0 362500 -515.82348 -515.82348 -0.00089151434 0.079313978 -0.12621839 0.044229864 -515.82348 0 362600 -515.82348 -515.82348 8.5613926e-05 -0.001857151 0.0013434681 0.00077052463 -515.82348 0 362700 -515.82348 -515.82348 1.0693425e-05 2.3984072e-05 -8.6875906e-06 1.6783792e-05 -515.82348 0 362783 -515.82348 -515.82348 2.3384379e-08 1.9687637e-08 -4.8786557e-08 9.9252058e-08 -515.82348 0 Loop time of 0.870568 on 1 procs for 667 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 = -515.82190481 -515.823475692 -515.823475692 Force two-norm initial, final = 0.592907 9.28133e-11 Force max component initial, final = 0.550644 7.84562e-11 Final line search alpha, max atom move = 1 7.84562e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73555 | 0.73555 | 0.73555 | 0.0 | 84.49 Neigh | 0.026427 | 0.026427 | 0.026427 | 0.0 | 3.04 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 2.40 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.08 Other | | 0.08685 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 362783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362783 -515.7417 -515.7417 361.47345 -165.13309 124.83825 1124.7152 -515.7417 0 362800 -515.74496 -515.74496 -29.767171 10.190961 -103.1367 3.6442301 -515.74496 0 362900 -515.74552 -515.74552 2.4822693 2.5020271 2.4726926 2.4720882 -515.74552 0 363000 -515.74553 -515.74553 0.46416289 0.18380533 0.52322888 0.68545445 -515.74553 0 363100 -515.74553 -515.74553 -0.068098939 -0.082759318 -0.015112974 -0.10642453 -515.74553 0 363200 -515.74553 -515.74553 0.010281327 -0.046271898 0.11992199 -0.042806108 -515.74553 0 363300 -515.74553 -515.74553 -1.0746972e-05 -7.9943354e-05 7.8535605e-05 -3.0833167e-05 -515.74553 0 363390 -515.74553 -515.74553 -4.8259987e-07 -9.9378789e-07 -2.9300591e-07 -1.6100579e-07 -515.74553 0 Loop time of 0.725961 on 1 procs for 607 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 = -515.741703315 -515.745527626 -515.745527626 Force two-norm initial, final = 0.953006 1.07751e-09 Force max component initial, final = 0.889253 7.86049e-10 Final line search alpha, max atom move = 1 7.86049e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60227 | 0.60227 | 0.60227 | 0.0 | 82.96 Neigh | 0.040831 | 0.040831 | 0.040831 | 0.0 | 5.62 Comm | 0.024539 | 0.024539 | 0.024539 | 0.0 | 3.38 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.09 Other | | 0.05756 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 363390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363390 -515.64609 -515.64609 432.50445 -219.51545 123.70295 1393.3258 -515.64609 0 363400 -515.65061 -515.65061 81.688832 0.23647288 178.72569 66.104332 -515.65061 0 363500 -515.65173 -515.65173 -25.125497 -38.765354 -50.693878 14.08274 -515.65173 0 363600 -515.65174 -515.65174 1.2631354 3.8050319 5.2465684 -5.2621941 -515.65174 0 363700 -515.65174 -515.65174 -0.17073737 -0.057500367 -0.33360036 -0.12111138 -515.65174 0 363800 -515.65174 -515.65174 0.008094502 0.012665186 -0.0015403062 0.013158626 -515.65174 0 363900 -515.65174 -515.65174 7.3755812e-05 5.4448257e-05 6.202064e-05 0.00010479854 -515.65174 0 364000 -515.65174 -515.65174 -3.1318752e-09 -3.6021985e-09 -5.7184561e-09 -7.4970924e-11 -515.65174 0 364100 -515.65174 -515.65174 4.0767534e-09 5.8318203e-09 3.2752478e-09 3.123192e-09 -515.65174 0 364121 -515.65174 -515.65174 -5.5951412e-09 3.3318576e-09 -1.2232743e-08 -7.8845386e-09 -515.65174 0 Loop time of 1.42394 on 1 procs for 731 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 = -515.646090698 -515.651744379 -515.651744379 Force two-norm initial, final = 1.17778 1.24506e-11 Force max component initial, final = 1.10189 9.67637e-12 Final line search alpha, max atom move = 1 9.67637e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2063 | 1.2063 | 1.2063 | 0.0 | 84.72 Neigh | 0.078077 | 0.078077 | 0.078077 | 0.0 | 5.48 Comm | 0.040828 | 0.040828 | 0.040828 | 0.0 | 2.87 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.016921 | 0.016921 | 0.016921 | 0.0 | 1.19 Other | | 0.08163 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 364121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364121 -515.54742 -515.54742 456.75762 -234.84414 105.03383 1500.0832 -515.54742 0 364200 -515.55382 -515.55382 -57.850535 -101.95219 -45.779917 -25.819504 -515.55382 0 364300 -515.55388 -515.55388 2.1702025 -1.3451661 3.0527443 4.8030293 -515.55388 0 364400 -515.55388 -515.55388 1.3889281 2.2044717 2.0537305 -0.091418032 -515.55388 0 364500 -515.55389 -515.55389 0.5785106 0.60218884 0.58440012 0.54894286 -515.55389 0 364600 -515.55389 -515.55389 0.27448444 0.36937157 0.17799477 0.27608697 -515.55389 0 364700 -515.55389 -515.55389 0.037912328 0.096928763 -0.013651301 0.030459522 -515.55389 0 364800 -515.55389 -515.55389 0.17687321 0.26091213 0.031418776 0.23828872 -515.55389 0 364900 -515.55389 -515.55389 -0.0047107786 -0.0048789213 -0.0051593536 -0.0040940609 -515.55389 0 365000 -515.55389 -515.55389 -3.8171553e-05 -1.7523233e-05 -8.2269717e-06 -8.8764455e-05 -515.55389 0 365100 -515.55389 -515.55389 -8.7223454e-08 -1.9914249e-09 -1.2058858e-07 -1.3909036e-07 -515.55389 0 365109 -515.55389 -515.55389 1.023143e-08 -5.5000223e-09 2.562566e-08 1.0568652e-08 -515.55389 0 Loop time of 1.14005 on 1 procs for 988 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.547421939 -515.553885686 -515.553885686 Force two-norm initial, final = 1.2649 2.33935e-11 Force max component initial, final = 1.18666 2.02773e-11 Final line search alpha, max atom move = 1 2.02773e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96174 | 0.96174 | 0.96174 | 0.0 | 84.36 Neigh | 0.043217 | 0.043217 | 0.043217 | 0.0 | 3.79 Comm | 0.032756 | 0.032756 | 0.032756 | 0.0 | 2.87 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.10 Other | | 0.101 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 365109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365109 -515.45454 -515.45454 479.54325 -178.63544 116.67274 1500.5924 -515.45454 0 365200 -515.46094 -515.46094 4.309019 3.9727559 4.8006029 4.1536982 -515.46094 0 365300 -515.46098 -515.46098 0.41021362 0.44122577 0.27490897 0.51450612 -515.46098 0 365400 -515.46098 -515.46098 -0.37005098 -0.61697853 -0.93755271 0.44437829 -515.46098 0 365500 -515.46098 -515.46098 0.018841429 0.0043208626 0.012084758 0.040118666 -515.46098 0 365600 -515.46098 -515.46098 0.016041604 -0.0086281571 0.026448065 0.030304903 -515.46098 0 365613 -515.46098 -515.46098 -0.0046430005 -0.0063103523 -0.019266092 0.011647442 -515.46098 0 Loop time of 0.601382 on 1 procs for 504 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.454542438 -515.460980539 -515.460980539 Force two-norm initial, final = 1.25894 1.85999e-05 Force max component initial, final = 1.18745 1.52506e-05 Final line search alpha, max atom move = 1 1.52506e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49139 | 0.49139 | 0.49139 | 0.0 | 81.71 Neigh | 0.042752 | 0.042752 | 0.042752 | 0.0 | 7.11 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 2.84 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.04952 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 365613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365613 -515.37371 -515.37371 464.81591 -126.06514 113.4737 1407.0392 -515.37371 0 365700 -515.37926 -515.37926 24.491219 17.765721 40.70712 15.000815 -515.37926 0 365800 -515.37929 -515.37929 0.71116502 -2.1675901 1.5487281 2.752357 -515.37929 0 365900 -515.37929 -515.37929 -1.0024601 -0.95159493 -1.0899479 -0.96583741 -515.37929 0 366000 -515.3793 -515.3793 -0.08067615 0.14329782 0.017915111 -0.40324138 -515.3793 0 366100 -515.3793 -515.3793 -0.010596364 -0.012375907 -0.012138951 -0.0072742352 -515.3793 0 366123 -515.3793 -515.3793 0.010557899 0.028789146 0.032065014 -0.029180464 -515.3793 0 Loop time of 0.625156 on 1 procs for 510 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 = -515.373707197 -515.379295231 -515.379295231 Force two-norm initial, final = 1.17559 4.23002e-05 Force max component initial, final = 1.11381 2.53911e-05 Final line search alpha, max atom move = 1 2.53911e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51238 | 0.51238 | 0.51238 | 0.0 | 81.96 Neigh | 0.037806 | 0.037806 | 0.037806 | 0.0 | 6.05 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 2.64 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.08 Other | | 0.05785 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366123 -515.30629 -515.30629 379.05632 -165.25335 80.677051 1221.7453 -515.30629 0 366200 -515.31039 -515.31039 -54.93627 -37.022221 -67.751493 -60.035094 -515.31039 0 366300 -515.31043 -515.31043 -1.1711482 -0.53225911 -2.0902835 -0.89090183 -515.31043 0 366400 -515.31043 -515.31043 0.077753729 0.34350826 -0.13548134 0.025234272 -515.31043 0 366500 -515.31043 -515.31043 0.0066646878 -0.0040044174 0.0045061467 0.019492334 -515.31043 0 366545 -515.31043 -515.31043 -4.3146396e-05 9.9068246e-05 -0.00011074657 -0.00011776086 -515.31043 0 Loop time of 0.498056 on 1 procs for 422 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.306287615 -515.310432322 -515.310432322 Force two-norm initial, final = 1.02242 8.10965e-07 Force max component initial, final = 0.967468 1.96506e-07 Final line search alpha, max atom move = 1 1.96506e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4097 | 0.4097 | 0.4097 | 0.0 | 82.26 Neigh | 0.030462 | 0.030462 | 0.030462 | 0.0 | 6.12 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 2.98 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.10 Other | | 0.04245 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 366545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366545 -515.25248 -515.25248 292.17124 -95.027279 48.685968 922.85504 -515.25248 0 366600 -515.25492 -515.25492 -34.074795 12.774538 -68.54412 -46.454804 -515.25492 0 366700 -515.25499 -515.25499 -0.44823038 0.74772136 -2.6974386 0.60502612 -515.25499 0 366800 -515.25499 -515.25499 0.053771304 -0.052064311 0.11078287 0.10259536 -515.25499 0 366900 -515.25499 -515.25499 0.072276155 0.10069609 0.054427006 0.061705365 -515.25499 0 366957 -515.25499 -515.25499 -0.0026421316 -0.0028464458 -0.002965214 -0.0021147349 -515.25499 0 Loop time of 0.458193 on 1 procs for 412 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.25247624 -515.254990704 -515.254990704 Force two-norm initial, final = 0.773148 6.35413e-06 Force max component initial, final = 0.730997 2.34929e-06 Final line search alpha, max atom move = 1 2.34929e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38465 | 0.38465 | 0.38465 | 0.0 | 83.95 Neigh | 0.020875 | 0.020875 | 0.020875 | 0.0 | 4.56 Comm | 0.01315 | 0.01315 | 0.01315 | 0.0 | 2.87 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.10 Other | | 0.03897 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 366957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366957 -515.21251 -515.21251 237.77553 -10.916963 31.989369 692.2542 -515.21251 0 367000 -515.21389 -515.21389 -8.0570417 -17.870571 -3.943748 -2.3568057 -515.21389 0 367100 -515.21398 -515.21398 3.0405674 3.6996198 16.125538 -10.703456 -515.21398 0 367200 -515.21398 -515.21398 0.88022023 3.0120546 3.2369193 -3.6083132 -515.21398 0 367300 -515.21398 -515.21398 0.15390917 0.47159543 -0.11768997 0.10782205 -515.21398 0 367400 -515.21398 -515.21398 -0.0048423114 -0.005847476 -0.0045160016 -0.0041634567 -515.21398 0 367500 -515.21398 -515.21398 -6.3544595e-07 -2.5234717e-06 1.3161976e-06 -6.9906379e-07 -515.21398 0 367600 -515.21398 -515.21398 -9.9209223e-08 -5.1327995e-07 -1.1693176e-06 1.3849699e-06 -515.21398 0 367649 -515.21398 -515.21398 7.7988742e-08 8.6074899e-08 3.3532721e-08 1.1435861e-07 -515.21398 0 Loop time of 0.732499 on 1 procs for 692 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.212513518 -515.213984468 -515.213984468 Force two-norm initial, final = 0.578015 1.20302e-10 Force max component initial, final = 0.54846 9.06027e-11 Final line search alpha, max atom move = 1 9.06027e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62001 | 0.62001 | 0.62001 | 0.0 | 84.64 Neigh | 0.02883 | 0.02883 | 0.02883 | 0.0 | 3.94 Comm | 0.020991 | 0.020991 | 0.020991 | 0.0 | 2.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.10 Other | | 0.06176 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 367649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367649 -515.18773 -515.18773 173.09071 54.543768 15.264437 449.46391 -515.18773 0 367700 -515.18836 -515.18836 -5.6389384 -6.1751226 3.4601268 -14.201819 -515.18836 0 367800 -515.18838 -515.18838 1.0425699 -3.2166278 1.5678556 4.7764818 -515.18838 0 367900 -515.18838 -515.18838 0.41409266 0.73790399 -1.2771073 1.7814812 -515.18838 0 368000 -515.18838 -515.18838 -0.25275046 -0.21700337 -0.14328218 -0.39796582 -515.18838 0 368100 -515.18838 -515.18838 0.16651716 0.13490528 0.18888885 0.17575736 -515.18838 0 368182 -515.18838 -515.18838 0.0072153602 0.008962095 0.0065341441 0.0061498416 -515.18838 0 Loop time of 0.568986 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.187726584 -515.188379065 -515.188379065 Force two-norm initial, final = 0.378715 1.05813e-05 Force max component initial, final = 0.356169 7.10264e-06 Final line search alpha, max atom move = 1 7.10264e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48533 | 0.48533 | 0.48533 | 0.0 | 85.30 Neigh | 0.019037 | 0.019037 | 0.019037 | 0.0 | 3.35 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 2.79 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.10 Other | | 0.04809 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368182 -515.17634 -515.17634 48.216779 -41.229403 -0.22939715 186.10914 -515.17634 0 368200 -515.17644 -515.17644 -45.568474 -46.433993 -36.254072 -54.017355 -515.17644 0 368300 -515.17646 -515.17646 -0.070667269 -0.36558387 -0.083956844 0.2375389 -515.17646 0 368400 -515.17646 -515.17646 0.0016970363 -0.0099540821 -0.0048233655 0.019868556 -515.17646 0 368492 -515.17646 -515.17646 0.00034253703 0.0011390222 -0.0013154897 0.0012040786 -515.17646 0 Loop time of 0.456146 on 1 procs for 310 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 = -515.176341124 -515.176458999 -515.176458999 Force two-norm initial, final = 0.159564 1.69006e-06 Force max component initial, final = 0.147498 1.04262e-06 Final line search alpha, max atom move = 1 1.04262e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39467 | 0.39467 | 0.39467 | 0.0 | 86.52 Neigh | 0.015459 | 0.015459 | 0.015459 | 0.0 | 3.39 Comm | 0.0097144 | 0.0097144 | 0.0097144 | 0.0 | 2.13 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.07 Other | | 0.03593 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 368492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368492 -515.17724 -515.17724 -9.3736316 12.617625 -12.620081 -28.118439 -515.17724 0 368500 -515.17724 -515.17724 0.082192901 -1.3952953 4.7186299 -3.0767559 -515.17724 0 368600 -515.17724 -515.17724 0.69790024 0.3633041 1.1740871 0.55630951 -515.17724 0 368700 -515.17724 -515.17724 -0.0097275025 -0.053003362 0.021491631 0.002329223 -515.17724 0 368753 -515.17724 -515.17724 -0.00019688322 0.005128723 0.028162272 -0.033881645 -515.17724 0 Loop time of 0.505279 on 1 procs for 261 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 = -515.177238473 -515.177240336 -515.177240336 Force two-norm initial, final = 0.0269711 4.09575e-05 Force max component initial, final = 0.0222859 2.68536e-05 Final line search alpha, max atom move = 1 2.68536e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43718 | 0.43718 | 0.43718 | 0.0 | 86.52 Neigh | 0.0018184 | 0.0018184 | 0.0018184 | 0.0 | 0.36 Comm | 0.0070665 | 0.0070665 | 0.0070665 | 0.0 | 1.40 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.01 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.05 Other | | 0.05892 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 368753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368753 -515.19056 -515.19056 -65.370127 65.684402 -24.510886 -237.2839 -515.19056 0 368800 -515.19073 -515.19073 -3.0878703 26.174437 2.7146465 -38.152694 -515.19073 0 368900 -515.19074 -515.19074 -0.12930415 -0.42786699 -0.038492997 0.078447527 -515.19074 0 369000 -515.19074 -515.19074 -0.1175111 -0.017651686 -0.46143453 0.12655292 -515.19074 0 369100 -515.19074 -515.19074 -0.0051600173 0.0039146696 -0.017840836 -0.0015538857 -515.19074 0 369200 -515.19074 -515.19074 -8.3846761e-05 -6.2782559e-05 -7.2078309e-05 -0.00011667942 -515.19074 0 369232 -515.19074 -515.19074 -6.6393617e-08 -1.9631374e-06 2.2443635e-06 -4.8040693e-07 -515.19074 0 Loop time of 1.0784 on 1 procs for 479 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 = -515.190557332 -515.1907377 -515.1907377 Force two-norm initial, final = 0.205418 2.51828e-09 Force max component initial, final = 0.188063 1.77872e-09 Final line search alpha, max atom move = 1 1.77872e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93154 | 0.93154 | 0.93154 | 0.0 | 86.38 Neigh | 0.011157 | 0.011157 | 0.011157 | 0.0 | 1.03 Comm | 0.039207 | 0.039207 | 0.039207 | 0.0 | 3.64 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.05 Other | | 0.09586 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 369232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369232 -515.21768 -515.21768 -194.12004 -53.007116 -38.949732 -490.40328 -515.21768 0 369300 -515.21846 -515.21846 -34.998923 -47.517855 -55.665112 -1.8138036 -515.21846 0 369400 -515.21848 -515.21848 -1.9620374 0.93481783 -1.325501 -5.495429 -515.21848 0 369500 -515.21848 -515.21848 -0.41834877 -1.1982138 -1.7615408 1.7047082 -515.21848 0 369600 -515.21848 -515.21848 0.56508045 3.8090167 -2.1693742 0.05559879 -515.21848 0 369700 -515.21848 -515.21848 0.0030496702 0.0091788875 0.00010792934 -0.00013780639 -515.21848 0 369800 -515.21848 -515.21848 0.00039206142 0.00021686668 0.00062575558 0.000333562 -515.21848 0 369900 -515.21848 -515.21848 3.782043e-05 7.3628688e-05 -4.0605111e-05 8.0437714e-05 -515.21848 0 370000 -515.21848 -515.21848 1.8652062e-08 -1.0667303e-08 2.3498866e-07 -1.6836517e-07 -515.21848 0 370033 -515.21848 -515.21848 4.006505e-10 6.7991359e-08 9.4585335e-08 -1.6137474e-07 -515.21848 0 Loop time of 1.09694 on 1 procs for 801 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 = -515.217682961 -515.218477258 -515.218477258 Force two-norm initial, final = 0.412507 1.59452e-10 Force max component initial, final = 0.388654 1.27892e-10 Final line search alpha, max atom move = 1 1.27892e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96906 | 0.96906 | 0.96906 | 0.0 | 88.34 Neigh | 0.026608 | 0.026608 | 0.026608 | 0.0 | 2.43 Comm | 0.024525 | 0.024525 | 0.024525 | 0.0 | 2.24 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.08 Other | | 0.07574 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 370033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370033 -515.26013 -515.26013 -228.37522 34.432168 -47.506604 -672.05122 -515.26013 0 370100 -515.26161 -515.26161 30.044784 83.49087 6.1043421 0.5391385 -515.26161 0 370200 -515.26166 -515.26166 -1.1626861 -1.2512564 -5.3859682 3.1491662 -515.26166 0 370300 -515.26166 -515.26166 -0.19428223 -0.91527422 1.4937688 -1.1613413 -515.26166 0 370400 -515.26166 -515.26166 -0.13863114 1.4068197 -1.6045888 -0.21812433 -515.26166 0 370500 -515.26166 -515.26166 0.084537151 0.10134567 0.060809082 0.091456698 -515.26166 0 370566 -515.26166 -515.26166 0.001196202 0.001552069 0.0038565678 -0.001820031 -515.26166 0 Loop time of 0.59572 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.260126439 -515.261659846 -515.261659846 Force two-norm initial, final = 0.563438 8.00348e-06 Force max component initial, final = 0.532531 3.05534e-06 Final line search alpha, max atom move = 1 3.05534e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47591 | 0.47591 | 0.47591 | 0.0 | 79.89 Neigh | 0.051292 | 0.051292 | 0.051292 | 0.0 | 8.61 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 3.13 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.09 Other | | 0.04923 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 113 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370566 -515.3168 -515.3168 -258.88887 114.51534 -54.903209 -836.27874 -515.3168 0 370600 -515.31904 -515.31904 -146.23528 -156.61964 -102.17977 -179.90643 -515.31904 0 370700 -515.31924 -515.31924 1.9681208 -9.3755422 17.582335 -2.3024309 -515.31924 0 370800 -515.31925 -515.31925 0.32040011 2.2704164 -1.0786434 -0.23057267 -515.31925 0 370900 -515.31925 -515.31925 0.033962184 -0.10748494 0.21398488 -0.0046133885 -515.31925 0 371000 -515.31925 -515.31925 0.18050959 0.20724722 0.30744423 0.02683733 -515.31925 0 371100 -515.31925 -515.31925 -0.017128968 -0.026982557 -0.0065705671 -0.017833779 -515.31925 0 371128 -515.31925 -515.31925 -0.00085123656 -0.0027707222 -0.0077195484 0.0079365609 -515.31925 0 Loop time of 0.930524 on 1 procs for 562 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.316804708 -515.319246696 -515.319246696 Force two-norm initial, final = 0.706726 1.15101e-05 Force max component initial, final = 0.662537 6.288e-06 Final line search alpha, max atom move = 1 6.288e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7946 | 0.7946 | 0.7946 | 0.0 | 85.39 Neigh | 0.044816 | 0.044816 | 0.044816 | 0.0 | 4.82 Comm | 0.034837 | 0.034837 | 0.034837 | 0.0 | 3.74 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.07 Other | | 0.0555 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 371128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371128 -515.38626 -515.38626 -283.87512 183.2412 -60.3198 -974.54677 -515.38626 0 371200 -515.3896 -515.3896 -20.049961 -68.555518 16.074564 -7.6689292 -515.3896 0 371300 -515.38967 -515.38967 2.4091128 -3.4543295 1.0001013 9.6815666 -515.38967 0 371400 -515.38967 -515.38967 0.4335356 0.64514644 0.20455158 0.45090879 -515.38967 0 371500 -515.38967 -515.38967 -0.18387222 -0.21566496 -0.1592146 -0.1767371 -515.38967 0 371600 -515.38967 -515.38967 -0.015223978 0.025899654 -0.052679563 -0.018892024 -515.38967 0 371700 -515.38967 -515.38967 -0.00048675063 -0.00015239716 -0.00063062851 -0.00067722622 -515.38967 0 371800 -515.38967 -515.38967 -5.8585065e-06 -7.1377644e-06 -9.0351635e-06 -1.4025914e-06 -515.38967 0 371897 -515.38967 -515.38967 -7.7479048e-08 -7.6020362e-08 -7.5346764e-08 -8.1070019e-08 -515.38967 0 Loop time of 1.74613 on 1 procs for 769 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 = -515.386258933 -515.389674085 -515.389674085 Force two-norm initial, final = 0.830364 1.32643e-10 Force max component initial, final = 0.771907 6.42178e-11 Final line search alpha, max atom move = 1 6.42178e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4829 | 1.4829 | 1.4829 | 0.0 | 84.92 Neigh | 0.072176 | 0.072176 | 0.072176 | 0.0 | 4.13 Comm | 0.060907 | 0.060907 | 0.060907 | 0.0 | 3.49 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.05 Other | | 0.1291 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 371897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371897 -515.46703 -515.46703 -357.10128 130.25031 -89.867495 -1111.6866 -515.46703 0 371900 -515.46796 -515.46796 233.80666 -906.96687 25.101053 1583.2858 -515.46796 0 372000 -515.47157 -515.47157 -66.194601 -91.920944 -28.417661 -78.245197 -515.47157 0 372100 -515.47162 -515.47162 -0.074972817 0.12828907 0.20853093 -0.56173846 -515.47162 0 372200 -515.47162 -515.47162 -0.053268171 -0.054313322 -0.04070251 -0.06478868 -515.47162 0 372274 -515.47162 -515.47162 -0.004746835 -0.050476825 0.028245838 0.0079904825 -515.47162 0 Loop time of 0.646816 on 1 procs for 377 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 = -515.467034276 -515.471619443 -515.471619443 Force two-norm initial, final = 0.94055 4.65168e-05 Force max component initial, final = 0.880311 3.99554e-05 Final line search alpha, max atom move = 1 3.99554e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51608 | 0.51608 | 0.51608 | 0.0 | 79.79 Neigh | 0.05198 | 0.05198 | 0.05198 | 0.0 | 8.04 Comm | 0.040751 | 0.040751 | 0.040751 | 0.0 | 6.30 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.06 Other | | 0.0375 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 372274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372274 -515.55779 -515.55779 -352.72642 183.68504 -86.465354 -1155.3989 -515.55779 0 372300 -515.56239 -515.56239 -3.2170758 -48.20685 149.16351 -110.60788 -515.56239 0 372400 -515.56288 -515.56288 -20.770205 14.920998 -29.916282 -47.315333 -515.56288 0 372500 -515.56291 -515.56291 -2.9755747 -4.0958136 -7.9927602 3.1618496 -515.56291 0 372600 -515.56292 -515.56292 2.2021054 4.6143976 0.32852426 1.6633945 -515.56292 0 372700 -515.56292 -515.56292 0.15489148 0.11484945 0.39799205 -0.048167056 -515.56292 0 372800 -515.56292 -515.56292 0.41547076 0.75350314 0.00011051997 0.49279861 -515.56292 0 372900 -515.56292 -515.56292 0.51695612 0.31067748 0.90863142 0.33155945 -515.56292 0 373000 -515.56292 -515.56292 0.20953005 0.15120726 0.44945994 0.027922951 -515.56292 0 373049 -515.56292 -515.56292 -0.011841342 -0.11339968 0.041469464 0.036406186 -515.56292 0 Loop time of 1.06253 on 1 procs for 775 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 = -515.557789103 -515.56291724 -515.56291724 Force two-norm initial, final = 0.984069 0.000100162 Force max component initial, final = 0.914645 8.97317e-05 Final line search alpha, max atom move = 1 8.97317e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8565 | 0.8565 | 0.8565 | 0.0 | 80.61 Neigh | 0.064947 | 0.064947 | 0.064947 | 0.0 | 6.11 Comm | 0.027183 | 0.027183 | 0.027183 | 0.0 | 2.56 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.07 Other | | 0.1129 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 140 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373049 -515.65254 -515.65254 -392.07751 191.00829 -80.019021 -1287.2218 -515.65254 0 373100 -515.65809 -515.65809 -23.549303 -23.10299 -17.245987 -30.298932 -515.65809 0 373200 -515.65834 -515.65834 2.5092165 2.6377096 2.4056606 2.4842792 -515.65834 0 373300 -515.65834 -515.65834 -6.3193969 -7.6332165 -10.926708 -0.39826659 -515.65834 0 373400 -515.65834 -515.65834 -0.24744573 -0.24748112 -0.36298687 -0.13186919 -515.65834 0 373500 -515.65834 -515.65834 0.11362311 0.23673839 0.044411887 0.059719045 -515.65834 0 373551 -515.65834 -515.65834 -0.0024210873 0.00085718181 0.0056190467 -0.01373949 -515.65834 0 Loop time of 0.6761 on 1 procs for 502 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 = -515.652540112 -515.658344243 -515.658344243 Force two-norm initial, final = 1.08462 1.39028e-05 Force max component initial, final = 1.01869 1.08747e-05 Final line search alpha, max atom move = 1 1.08747e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51468 | 0.51468 | 0.51468 | 0.0 | 76.12 Neigh | 0.041353 | 0.041353 | 0.041353 | 0.0 | 6.12 Comm | 0.031933 | 0.031933 | 0.031933 | 0.0 | 4.72 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.08 Other | | 0.08751 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373551 -515.74545 -515.74545 -436.38246 132.83849 -122.38332 -1319.6026 -515.74545 0 373600 -515.75063 -515.75063 -0.033867255 1.0178286 9.571865 -10.691295 -515.75063 0 373700 -515.75091 -515.75091 -0.65657076 16.006776 -1.681839 -16.294649 -515.75091 0 373800 -515.75091 -515.75091 0.032385439 -0.01917819 0.18527663 -0.068942118 -515.75091 0 373900 -515.75091 -515.75091 0.12661045 0.084829724 0.18391158 0.11109003 -515.75091 0 373949 -515.75091 -515.75091 -0.00035848267 0.0067523221 -0.002035805 -0.0057919651 -515.75091 0 Loop time of 0.431699 on 1 procs for 398 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.745448895 -515.750913318 -515.750913318 Force two-norm initial, final = 1.10248 7.39127e-06 Force max component initial, final = 1.04396 5.33928e-06 Final line search alpha, max atom move = 1 5.33928e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35214 | 0.35214 | 0.35214 | 0.0 | 81.57 Neigh | 0.030094 | 0.030094 | 0.030094 | 0.0 | 6.97 Comm | 0.013009 | 0.013009 | 0.013009 | 0.0 | 3.01 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.10 Other | | 0.03596 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373949 -515.82419 -515.82419 -375.97713 98.301255 -101.30516 -1124.9275 -515.82419 0 374000 -515.82782 -515.82782 -122.43455 -98.192048 -84.104949 -185.00666 -515.82782 0 374100 -515.82794 -515.82794 3.9294589 12.827143 -4.9806361 3.9418697 -515.82794 0 374200 -515.82794 -515.82794 3.7871111 4.4488524 0.96989423 5.9425868 -515.82794 0 374300 -515.82794 -515.82794 0.27663698 0.096092608 0.4739704 0.25984793 -515.82794 0 374400 -515.82794 -515.82794 -0.0067968859 -0.0013096649 -0.0094511009 -0.0096298918 -515.82794 0 374500 -515.82794 -515.82794 0.00010628717 0.0001046741 4.9763215e-05 0.00016442418 -515.82794 0 374600 -515.82794 -515.82794 -2.1947759e-06 7.7163635e-06 -4.5237899e-06 -9.7769013e-06 -515.82794 0 374625 -515.82794 -515.82794 -5.1825441e-08 -2.6637824e-06 6.9530122e-07 1.8130048e-06 -515.82794 0 Loop time of 1.22822 on 1 procs for 676 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 = -515.82418548 -515.827944736 -515.827944736 Force two-norm initial, final = 0.936196 2.71082e-09 Force max component initial, final = 0.889667 2.10582e-09 Final line search alpha, max atom move = 1 2.10582e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0623 | 1.0623 | 1.0623 | 0.0 | 86.49 Neigh | 0.030156 | 0.030156 | 0.030156 | 0.0 | 2.46 Comm | 0.021072 | 0.021072 | 0.021072 | 0.0 | 1.72 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.06 Other | | 0.1139 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374625 -515.8758 -515.8758 -240.15855 57.952271 -56.09826 -722.32967 -515.8758 0 374700 -515.87727 -515.87727 -5.7570938 -14.650595 6.2249788 -8.8456652 -515.87727 0 374800 -515.87729 -515.87729 -0.54628181 0.087155464 -1.7393584 0.013357455 -515.87729 0 374900 -515.87729 -515.87729 -0.35303467 0.51983625 -1.0604392 -0.5185011 -515.87729 0 375000 -515.87729 -515.87729 -1.7720226 -1.0063293 -2.5252177 -1.7845209 -515.87729 0 375100 -515.87729 -515.87729 -0.0014116952 0.044656961 -0.015931134 -0.032960913 -515.87729 0 375200 -515.87729 -515.87729 -0.12798792 -0.074917364 -0.1567977 -0.15224869 -515.87729 0 375300 -515.87729 -515.87729 0.0031448647 0.054464445 -0.026405985 -0.018623866 -515.87729 0 375400 -515.87729 -515.87729 -2.7484203e-06 -0.00022133264 -0.00060104373 0.00081413111 -515.87729 0 375500 -515.87729 -515.87729 2.7294983e-10 -4.1737071e-08 -5.2585111e-08 9.5141032e-08 -515.87729 0 375547 -515.87729 -515.87729 -4.9560004e-09 1.7266432e-09 -5.6885682e-09 -1.0906076e-08 -515.87729 0 Loop time of 1.04182 on 1 procs for 922 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 = -515.875796072 -515.877288325 -515.877288325 Force two-norm initial, final = 0.599633 1.27547e-11 Force max component initial, final = 0.571118 8.6237e-12 Final line search alpha, max atom move = 1 8.6237e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89256 | 0.89256 | 0.89256 | 0.0 | 85.67 Neigh | 0.032179 | 0.032179 | 0.032179 | 0.0 | 3.09 Comm | 0.02833 | 0.02833 | 0.02833 | 0.0 | 2.72 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.09 Other | | 0.08757 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 375547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375547 -515.89014 -515.89014 -74.524164 -8.6066628 1.1655041 -216.13133 -515.89014 0 375600 -515.89024 -515.89024 -14.605931 -14.72259 -33.104691 4.0094886 -515.89024 0 375700 -515.89024 -515.89024 -0.1468421 -0.273282 -0.49814031 0.330896 -515.89024 0 375800 -515.89024 -515.89024 -0.43474879 -0.54038814 -0.47172198 -0.29213624 -515.89024 0 375900 -515.89024 -515.89024 -0.0017905257 0.018345811 0.069126213 -0.092843601 -515.89024 0 376000 -515.89024 -515.89024 4.9904768e-07 1.4121298e-05 -1.4032029e-05 1.407874e-06 -515.89024 0 376100 -515.89024 -515.89024 -4.7956444e-08 4.1682452e-07 3.199892e-07 -8.8068306e-07 -515.89024 0 376119 -515.89024 -515.89024 -1.0807771e-07 -2.2655707e-07 -1.4442075e-07 4.6744681e-08 -515.89024 0 Loop time of 1.22966 on 1 procs for 572 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 = -515.890137134 -515.89024313 -515.89024313 Force two-norm initial, final = 0.17632 2.202e-10 Force max component initial, final = 0.170859 1.7909e-10 Final line search alpha, max atom move = 1 1.7909e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 90.10 Neigh | 0.025799 | 0.025799 | 0.025799 | 0.0 | 2.10 Comm | 0.02921 | 0.02921 | 0.02921 | 0.0 | 2.38 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.05 Other | | 0.066 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 376119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376119 -515.86418 -515.86418 101.69707 -85.524921 62.735542 327.88059 -515.86418 0 376200 -515.86456 -515.86456 11.426032 21.228461 7.2760275 5.773608 -515.86456 0 376300 -515.86457 -515.86457 -0.856032 -3.3813053 2.5193401 -1.7061308 -515.86457 0 376400 -515.86457 -515.86457 -1.1609896 -0.57227549 -1.1479364 -1.7627567 -515.86457 0 376500 -515.86457 -515.86457 0.50671391 0.50025686 -0.0035192042 1.0234041 -515.86457 0 376600 -515.86457 -515.86457 0.0047472407 0.001753654 0.0201928 -0.007704732 -515.86457 0 376700 -515.86457 -515.86457 -3.0113349e-05 -0.00010009189 0.00048445277 -0.00047470093 -515.86457 0 376800 -515.86457 -515.86457 -1.279525e-06 -1.0999073e-06 -1.3434672e-06 -1.3952003e-06 -515.86457 0 376841 -515.86457 -515.86457 1.8052069e-07 4.6456571e-07 2.6957276e-07 -1.9257642e-07 -515.86457 0 Loop time of 1.53577 on 1 procs for 722 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 = -515.864178616 -515.864570643 -515.864570643 Force two-norm initial, final = 0.289338 4.52604e-10 Force max component initial, final = 0.259189 3.67289e-10 Final line search alpha, max atom move = 1 3.67289e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2652 | 1.2652 | 1.2652 | 0.0 | 82.38 Neigh | 0.053354 | 0.053354 | 0.053354 | 0.0 | 3.47 Comm | 0.06393 | 0.06393 | 0.06393 | 0.0 | 4.16 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.05 Other | | 0.1524 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 376841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376841 -515.80313 -515.80313 263.32419 -153.17528 118.46389 824.68395 -515.80313 0 376900 -515.80522 -515.80522 -32.898375 -54.490354 -13.679313 -30.525457 -515.80522 0 377000 -515.80527 -515.80527 2.1406465 3.3068813 -1.0104745 4.1255328 -515.80527 0 377100 -515.80527 -515.80527 1.9107304 3.984889 0.98925558 0.75804648 -515.80527 0 377200 -515.80527 -515.80527 1.0632216 1.2225852 0.62689396 1.3401855 -515.80527 0 377300 -515.80527 -515.80527 -0.0062116619 -0.015631115 -0.03438428 0.03138041 -515.80527 0 377400 -515.80527 -515.80527 -0.0083306348 -0.0043465673 -0.010396879 -0.010248458 -515.80527 0 377493 -515.80527 -515.80527 0.00020867313 0.00033706571 -4.593869e-05 0.00033489236 -515.80527 0 Loop time of 1.44053 on 1 procs for 652 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 = -515.803133501 -515.805273716 -515.805273716 Force two-norm initial, final = 0.706441 3.83434e-07 Force max component initial, final = 0.651954 2.6655e-07 Final line search alpha, max atom move = 1 2.6655e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2349 | 1.2349 | 1.2349 | 0.0 | 85.73 Neigh | 0.067602 | 0.067602 | 0.067602 | 0.0 | 4.69 Comm | 0.03724 | 0.03724 | 0.03724 | 0.0 | 2.59 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.05 Other | | 0.09992 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 377493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377493 -515.71821 -515.71821 366.518 -221.50065 130.87922 1190.1754 -515.71821 0 377500 -515.72119 -515.72119 302.3906 58.196829 235.97465 613.00033 -515.72119 0 377600 -515.72242 -515.72242 87.307271 31.913782 29.074279 200.93375 -515.72242 0 377700 -515.72245 -515.72245 -1.0973811 -1.0879747 -1.1773739 -1.0267947 -515.72245 0 377800 -515.72245 -515.72245 0.28926289 0.15866771 0.58014533 0.12897563 -515.72245 0 377900 -515.72245 -515.72245 -0.0036299119 0.89368052 -0.321313 -0.58325726 -515.72245 0 377925 -515.72245 -515.72245 0.011654418 0.026143016 0.020756735 -0.011936497 -515.72245 0 Loop time of 0.983037 on 1 procs for 432 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 = -515.718212936 -515.722447 -515.722447 Force two-norm initial, final = 1.01332 5.07984e-05 Force max component initial, final = 0.941051 2.06796e-05 Final line search alpha, max atom move = 1 2.06796e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78894 | 0.78894 | 0.78894 | 0.0 | 80.25 Neigh | 0.079826 | 0.079826 | 0.079826 | 0.0 | 8.12 Comm | 0.015186 | 0.015186 | 0.015186 | 0.0 | 1.54 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.05 Other | | 0.09849 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 377925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377925 -515.62276 -515.62276 418.88176 -260.72484 115.59188 1401.7782 -515.62276 0 378000 -515.62836 -515.62836 -6.5244487 -5.8278105 12.000609 -25.746144 -515.62836 0 378100 -515.62841 -515.62841 -0.93083761 -1.0428304 -0.92882086 -0.82086156 -515.62841 0 378200 -515.62842 -515.62842 -0.31525984 0.13663316 -0.67741373 -0.40499895 -515.62842 0 378300 -515.62842 -515.62842 -0.17312217 -0.090298821 -0.17006769 -0.25899998 -515.62842 0 378399 -515.62842 -515.62842 -9.4446699e-05 -7.0981324e-05 -6.2483344e-05 -0.00014987543 -515.62842 0 Loop time of 0.715589 on 1 procs for 474 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 = -515.622764696 -515.628415131 -515.628415131 Force two-norm initial, final = 1.18867 2.09617e-07 Force max component initial, final = 1.10863 1.18516e-07 Final line search alpha, max atom move = 1 1.18516e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57447 | 0.57447 | 0.57447 | 0.0 | 80.28 Neigh | 0.060786 | 0.060786 | 0.060786 | 0.0 | 8.49 Comm | 0.023995 | 0.023995 | 0.023995 | 0.0 | 3.35 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.07 Other | | 0.0558 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 378399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378399 -515.57325 -515.57325 328.11992 101.67598 -36.899899 919.58368 -515.57325 0 378400 -515.57337 -515.57337 -224.31625 -262.17354 -310.02244 -100.75278 -515.57337 0 378500 -515.5755 -515.5755 7.7789908 12.713967 -10.856201 21.479206 -515.5755 0 378600 -515.57552 -515.57552 -1.8182575 -2.4168924 -1.6671596 -1.3707204 -515.57552 0 378700 -515.57552 -515.57552 -0.1628093 -0.38629483 -0.34569639 0.24356333 -515.57552 0 378755 -515.57552 -515.57552 0.012071032 0.0089766611 0.011676603 0.015559832 -515.57552 0 Loop time of 0.388138 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 = -515.573252579 -515.575517133 -515.575517133 Force two-norm initial, final = 0.76511 1.79724e-05 Force max component initial, final = 0.727484 1.23088e-05 Final line search alpha, max atom move = 1 1.23088e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31658 | 0.31658 | 0.31658 | 0.0 | 81.56 Neigh | 0.026878 | 0.026878 | 0.026878 | 0.0 | 6.92 Comm | 0.011835 | 0.011835 | 0.011835 | 0.0 | 3.05 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.09 Other | | 0.03244 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 378755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378755 -515.47101 -515.47101 474.84061 -200.15017 91.824044 1532.848 -515.47101 0 378800 -515.47739 -515.47739 -47.264604 -166.13413 81.822273 -57.481956 -515.47739 0 378900 -515.47786 -515.47786 -0.88210186 -1.9774534 -0.36713198 -0.3017202 -515.47786 0 379000 -515.47786 -515.47786 0.56029551 -1.0572896 1.2959039 1.4422722 -515.47786 0 379100 -515.47786 -515.47786 0.68684481 1.6725982 -0.24968523 0.63762143 -515.47786 0 379200 -515.47786 -515.47786 -0.13187242 -0.22444404 -0.20985701 0.038683776 -515.47786 0 379300 -515.47786 -515.47786 -0.16082175 -0.025174507 -0.16330323 -0.2939875 -515.47786 0 379400 -515.47786 -515.47786 -0.02826364 -0.042892712 -0.062391858 0.020493649 -515.47786 0 379500 -515.47786 -515.47786 -0.00037380695 -0.0048357569 0.00416462 -0.00045028391 -515.47786 0 379517 -515.47786 -515.47786 1.119938e-05 -0.00086856664 0.00095076773 -4.8602949e-05 -515.47786 0 Loop time of 1.51376 on 1 procs for 762 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 = -515.4710099 -515.477862758 -515.477862758 Force two-norm initial, final = 1.28766 1.03107e-06 Force max component initial, final = 1.21291 7.52569e-07 Final line search alpha, max atom move = 1 7.52569e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3034 | 1.3034 | 1.3034 | 0.0 | 86.10 Neigh | 0.027016 | 0.027016 | 0.027016 | 0.0 | 1.78 Comm | 0.064633 | 0.064633 | 0.064633 | 0.0 | 4.27 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.06 Other | | 0.1177 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 379517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379517 -515.38361 -515.38361 484.77151 -125.94061 103.36693 1476.8882 -515.38361 0 379600 -515.38983 -515.38983 11.14299 24.874247 -3.6295552 12.184278 -515.38983 0 379700 -515.38991 -515.38991 0.70159676 0.74408885 1.9084881 -0.5477867 -515.38991 0 379800 -515.38991 -515.38991 -0.57900902 -1.1242771 0.19856363 -0.81131362 -515.38991 0 379900 -515.38991 -515.38991 0.0090285568 0.0071791801 0.051469787 -0.031563296 -515.38991 0 380000 -515.38991 -515.38991 0.0013005501 0.0019988296 0.0016111211 0.00029169968 -515.38991 0 380100 -515.38991 -515.38991 1.4106641e-05 6.3505036e-05 -1.8974593e-05 -2.2105189e-06 -515.38991 0 380190 -515.38991 -515.38991 -1.1751773e-07 -1.1194891e-07 -1.346781e-07 -1.0592617e-07 -515.38991 0 Loop time of 0.912492 on 1 procs for 673 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 = -515.383608895 -515.389912808 -515.389912808 Force two-norm initial, final = 1.23412 1.84462e-10 Force max component initial, final = 1.16905 1.06644e-10 Final line search alpha, max atom move = 1 1.06644e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6649 | 0.6649 | 0.6649 | 0.0 | 72.87 Neigh | 0.10001 | 0.10001 | 0.10001 | 0.0 | 10.96 Comm | 0.068761 | 0.068761 | 0.068761 | 0.0 | 7.54 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.07 Other | | 0.07803 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380190 -515.30994 -515.30994 392.12173 -193.35987 68.910325 1300.8147 -515.30994 0 380200 -515.31368 -515.31368 -85.745784 -38.483681 -36.083082 -182.67059 -515.31368 0 380300 -515.31471 -515.31471 53.353762 39.22952 36.639446 84.192319 -515.31471 0 380400 -515.31473 -515.31473 1.0015296 -0.40728937 1.6086468 1.8032313 -515.31473 0 380500 -515.31473 -515.31473 -0.13621089 0.25890847 0.33566354 -1.0032047 -515.31473 0 380600 -515.31473 -515.31473 0.63532514 -0.33151375 0.89958105 1.3379081 -515.31473 0 380700 -515.31473 -515.31473 0.13118801 0.26909787 0.037192991 0.087273153 -515.31473 0 380800 -515.31473 -515.31473 0.21637751 0.14523292 0.48018393 0.023715682 -515.31473 0 380900 -515.31473 -515.31473 0.010920297 0.13115706 -0.10145731 0.0030611391 -515.31473 0 381000 -515.31473 -515.31473 0.00099787407 0.0026205944 0.0007573242 -0.00038429636 -515.31473 0 381060 -515.31473 -515.31473 0.00094142114 0.0010033367 -0.0047960188 0.0066169455 -515.31473 0 Loop time of 1.13708 on 1 procs for 870 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 = -515.309940414 -515.314728071 -515.314728071 Force two-norm initial, final = 1.09103 6.64882e-06 Force max component initial, final = 1.03006 5.23919e-06 Final line search alpha, max atom move = 1 5.23919e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.997 | 0.997 | 0.997 | 0.0 | 87.68 Neigh | 0.037078 | 0.037078 | 0.037078 | 0.0 | 3.26 Comm | 0.026113 | 0.026113 | 0.026113 | 0.0 | 2.30 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.07588 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 381060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381060 -515.24929 -515.24929 310.76002 -128.50686 41.999832 1018.7871 -515.24929 0 381100 -515.25219 -515.25219 -9.2155491 -13.688996 -0.81508654 -13.142565 -515.25219 0 381200 -515.25237 -515.25237 22.268423 5.9896206 33.325658 27.48999 -515.25237 0 381300 -515.25237 -515.25237 0.012791657 -0.024794446 0.03654778 0.026621636 -515.25237 0 381400 -515.25237 -515.25237 -0.02731397 -0.14766395 -0.0028930671 0.068615109 -515.25237 0 381500 -515.25237 -515.25237 0.0011804345 0.001038263 0.0012880745 0.001214966 -515.25237 0 381600 -515.25237 -515.25237 2.290799e-05 2.3196412e-05 1.9770166e-05 2.5757392e-05 -515.25237 0 381673 -515.25237 -515.25237 1.9833593e-07 1.9384074e-07 9.4344381e-08 3.0682266e-07 -515.25237 0 Loop time of 0.934693 on 1 procs for 613 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 = -515.249292834 -515.252370446 -515.252370446 Force two-norm initial, final = 0.855673 3.16218e-10 Force max component initial, final = 0.806978 2.43019e-10 Final line search alpha, max atom move = 1 2.43019e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80963 | 0.80963 | 0.80963 | 0.0 | 86.62 Neigh | 0.030477 | 0.030477 | 0.030477 | 0.0 | 3.26 Comm | 0.017898 | 0.017898 | 0.017898 | 0.0 | 1.91 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.06 Other | | 0.07601 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381673 -515.20209 -515.20209 258.12201 -50.97614 29.167548 796.17461 -515.20209 0 381700 -515.20386 -515.20386 -75.952323 1.2688943 -124.62535 -104.50051 -515.20386 0 381800 -515.20403 -515.20403 -3.2931403 -1.8406883 -6.6629311 -1.3758016 -515.20403 0 381900 -515.20403 -515.20403 -0.70524787 1.2410273 -0.98643334 -2.3703376 -515.20403 0 382000 -515.20403 -515.20403 -0.010517971 0.2088829 -0.27028714 0.02985032 -515.20403 0 382100 -515.20403 -515.20403 0.030109861 0.012303741 0.043977001 0.034048842 -515.20403 0 382200 -515.20403 -515.20403 6.6440553e-06 1.5803575e-05 2.6677214e-06 1.4608696e-06 -515.20403 0 382204 -515.20403 -515.20403 2.0992447e-05 4.9161083e-05 -1.4418183e-05 2.8234442e-05 -515.20403 0 Loop time of 1.1243 on 1 procs for 531 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 = -515.202092763 -515.204029948 -515.204029948 Force two-norm initial, final = 0.665845 9.80178e-08 Force max component initial, final = 0.630799 3.89585e-08 Final line search alpha, max atom move = 1 3.89585e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92574 | 0.92574 | 0.92574 | 0.0 | 82.34 Neigh | 0.074257 | 0.074257 | 0.074257 | 0.0 | 6.60 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 1.43 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.05 Other | | 0.1075 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 382204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382204 -515.16979 -515.16979 205.83011 39.040156 15.669996 562.78018 -515.16979 0 382300 -515.1708 -515.1708 -12.289752 -3.6290552 -16.770458 -16.469744 -515.1708 0 382400 -515.17081 -515.17081 0.21605352 -0.17052117 0.2579569 0.56072484 -515.17081 0 382500 -515.17081 -515.17081 0.0015667149 -0.0086146892 0.0013099851 0.012004849 -515.17081 0 382600 -515.17081 -515.17081 0.00022630426 0.0020925783 -0.001829783 0.00041611753 -515.17081 0 382700 -515.17081 -515.17081 3.6547873e-08 -6.2766987e-07 5.9941054e-07 1.3790295e-07 -515.17081 0 382799 -515.17081 -515.17081 2.1725186e-08 1.4816803e-08 2.080226e-08 2.9556494e-08 -515.17081 0 Loop time of 0.666739 on 1 procs for 595 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.169793113 -515.170807558 -515.170807558 Force two-norm initial, final = 0.471838 4.19495e-11 Force max component initial, final = 0.445976 2.34221e-11 Final line search alpha, max atom move = 1 2.34221e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55445 | 0.55445 | 0.55445 | 0.0 | 83.16 Neigh | 0.037997 | 0.037997 | 0.037997 | 0.0 | 5.70 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 2.80 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.05488 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 382799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382799 -515.15227 -515.15227 101.78941 -9.7426083 4.0007344 311.11012 -515.15227 0 382800 -515.15228 -515.15228 -79.653458 -97.222381 -93.938778 -47.799216 -515.15228 0 382900 -515.15258 -515.15258 -6.0090596 10.876553 -7.1384159 -21.765316 -515.15258 0 383000 -515.15258 -515.15258 -0.7130872 -1.3643878 -0.66334068 -0.11153316 -515.15258 0 383100 -515.15258 -515.15258 -0.1714555 -0.13859373 -0.26769349 -0.10807928 -515.15258 0 383200 -515.15258 -515.15258 -0.1107454 -0.61830827 -0.15087894 0.436951 -515.15258 0 383300 -515.15258 -515.15258 8.2779329e-05 0.00062572314 0.0015177329 -0.001895118 -515.15258 0 383326 -515.15258 -515.15258 0.0014199308 -0.00042140973 0.0020075004 0.0026737017 -515.15258 0 Loop time of 0.557069 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.152265175 -515.152582038 -515.152582038 Force two-norm initial, final = 0.260584 2.67761e-06 Force max component initial, final = 0.24658 2.11911e-06 Final line search alpha, max atom move = 1 2.11911e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46531 | 0.46531 | 0.46531 | 0.0 | 83.53 Neigh | 0.028166 | 0.028166 | 0.028166 | 0.0 | 5.06 Comm | 0.016379 | 0.016379 | 0.016379 | 0.0 | 2.94 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.04658 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383326 -515.14713 -515.14713 18.93657 -13.25832 -7.340567 77.408597 -515.14713 0 383400 -515.14715 -515.14715 0.10256844 0.070572937 0.073810678 0.16332171 -515.14715 0 383500 -515.14715 -515.14715 0.049437366 0.0133674 0.11934969 0.015595007 -515.14715 0 383571 -515.14715 -515.14715 -0.0014420093 -0.002470946 -0.00077474155 -0.0010803404 -515.14715 0 Loop time of 0.474082 on 1 procs for 245 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 = -515.147131708 -515.147153489 -515.147153489 Force two-norm initial, final = 0.0663819 2.45498e-06 Force max component initial, final = 0.0613578 1.95863e-06 Final line search alpha, max atom move = 1 1.95863e-06 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43576 | 0.43576 | 0.43576 | 0.0 | 91.92 Neigh | 0.005549 | 0.005549 | 0.005549 | 0.0 | 1.17 Comm | 0.0077221 | 0.0077221 | 0.0077221 | 0.0 | 1.63 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.05 Other | | 0.02475 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 383571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383571 -515.15438 -515.15438 -37.672056 39.362912 -17.310596 -135.06849 -515.15438 0 383600 -515.15443 -515.15443 -10.229064 -12.969219 -5.6815461 -12.036427 -515.15443 0 383700 -515.15443 -515.15443 0.24299908 0.31909985 -0.13066462 0.54056199 -515.15443 0 383800 -515.15443 -515.15443 0.3550046 0.45131033 0.30486923 0.30883425 -515.15443 0 383900 -515.15443 -515.15443 -0.033735767 0.0705279 -0.11989492 -0.051840278 -515.15443 0 384000 -515.15443 -515.15443 -0.0082035857 -0.0076035868 -0.0073772262 -0.009629944 -515.15443 0 384100 -515.15443 -515.15443 -2.1843345e-06 -9.3346739e-06 5.6198832e-06 -2.838213e-06 -515.15443 0 384200 -515.15443 -515.15443 -5.0016432e-07 -5.6454104e-07 -6.0846261e-07 -3.2748931e-07 -515.15443 0 384262 -515.15443 -515.15443 1.04532e-08 2.6034672e-08 4.0581052e-08 -3.5256125e-08 -515.15443 0 Loop time of 1.59366 on 1 procs for 691 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 = -515.154377984 -515.154434372 -515.154434372 Force two-norm initial, final = 0.117385 4.83532e-11 Force max component initial, final = 0.107064 3.21662e-11 Final line search alpha, max atom move = 1 3.21662e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3849 | 1.3849 | 1.3849 | 0.0 | 86.90 Neigh | 0.011182 | 0.011182 | 0.011182 | 0.0 | 0.70 Comm | 0.051076 | 0.051076 | 0.051076 | 0.0 | 3.20 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.05 Other | | 0.1455 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 384262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384262 -515.17436 -515.17436 -130.15113 4.9430119 -28.291484 -367.10492 -515.17436 0 384300 -515.17477 -515.17477 0.077007111 30.152676 -19.59309 -10.328564 -515.17477 0 384400 -515.1748 -515.1748 -1.8895436 -0.4049447 -3.7619332 -1.5017528 -515.1748 0 384500 -515.1748 -515.1748 2.6552405 2.8946314 4.1759138 0.89517635 -515.1748 0 384600 -515.1748 -515.1748 -0.37644703 0.5593995 -0.56491427 -1.1238263 -515.1748 0 384700 -515.1748 -515.1748 -0.027521463 -0.014385739 -0.012944577 -0.055234072 -515.1748 0 384800 -515.1748 -515.1748 -0.0040451873 -0.004706816 -0.0010913499 -0.006337396 -515.1748 0 384900 -515.1748 -515.1748 -0.0010094554 -0.0015750614 0.0008354381 -0.0022887428 -515.1748 0 384983 -515.1748 -515.1748 9.6785442e-06 7.9764353e-05 6.7258023e-05 -0.00011798674 -515.1748 0 Loop time of 1.62767 on 1 procs for 721 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 = -515.174359273 -515.174798847 -515.174798847 Force two-norm initial, final = 0.307014 1.31863e-07 Force max component initial, final = 0.290981 9.3521e-08 Final line search alpha, max atom move = 1 9.3521e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4148 | 1.4148 | 1.4148 | 0.0 | 86.92 Neigh | 0.036795 | 0.036795 | 0.036795 | 0.0 | 2.26 Comm | 0.070226 | 0.070226 | 0.070226 | 0.0 | 4.31 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.05 Other | | 0.1048 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384983 -515.20941 -515.20941 -211.90271 -11.808033 -37.346591 -586.55352 -515.20941 0 385000 -515.2104 -515.2104 -56.295792 -56.783036 -35.42838 -76.67596 -515.2104 0 385100 -515.21056 -515.21056 3.5009638 3.4050076 11.591865 -4.493981 -515.21056 0 385200 -515.21056 -515.21056 -1.8214581 -2.7790105 -2.0979345 -0.58742932 -515.21056 0 385300 -515.21056 -515.21056 1.399289 1.6570181 0.77061379 1.770235 -515.21056 0 385400 -515.21056 -515.21056 0.083761888 0.16348983 0.042143421 0.045652409 -515.21056 0 385500 -515.21056 -515.21056 0.13246232 0.20714366 0.16726717 0.022976144 -515.21056 0 Loop time of 0.87339 on 1 procs for 517 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 = -515.209406123 -515.210556984 -515.210556984 Force two-norm initial, final = 0.490718 0.000262988 Force max component initial, final = 0.464873 0.000164143 Final line search alpha, max atom move = 1 0.000164143 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72029 | 0.72029 | 0.72029 | 0.0 | 82.47 Neigh | 0.028397 | 0.028397 | 0.028397 | 0.0 | 3.25 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 2.15 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.07 Other | | 0.1052 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 385500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385500 -515.2594 -515.2594 -243.49068 73.741561 -42.951308 -761.26231 -515.2594 0 385600 -515.26138 -515.26138 -18.083731 -13.226246 -11.857181 -29.167766 -515.26138 0 385700 -515.26139 -515.26139 -0.21750679 1.0368514 -1.6703146 -0.019057133 -515.26139 0 385800 -515.26139 -515.26139 -0.39067034 -1.0642011 -0.059074415 -0.048735504 -515.26139 0 385900 -515.26139 -515.26139 0.8728708 1.1528768 -1.1025435 2.5682791 -515.26139 0 386000 -515.26139 -515.26139 0.010332143 0.02433293 0.0039281227 0.002735378 -515.26139 0 386069 -515.26139 -515.26139 -0.078770914 -0.076700624 -0.020307608 -0.13930451 -515.26139 0 Loop time of 0.775109 on 1 procs for 569 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 = -515.25939919 -515.26139312 -515.26139312 Force two-norm initial, final = 0.639948 0.00013371 Force max component initial, final = 0.603233 0.00011039 Final line search alpha, max atom move = 1 0.00011039 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65285 | 0.65285 | 0.65285 | 0.0 | 84.23 Neigh | 0.051139 | 0.051139 | 0.051139 | 0.0 | 6.60 Comm | 0.017809 | 0.017809 | 0.017809 | 0.0 | 2.30 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.08 Other | | 0.05262 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 386069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386069 -515.32319 -515.32319 -272.62955 146.8257 -47.461541 -917.2528 -515.32319 0 386100 -515.32594 -515.32594 -45.209278 -65.294503 -25.491552 -44.841779 -515.32594 0 386200 -515.32616 -515.32616 6.2373716 6.012334 1.0229123 11.676869 -515.32616 0 386300 -515.32616 -515.32616 -2.4292718 -5.0899011 -4.7394715 2.5415573 -515.32616 0 386400 -515.32616 -515.32616 -1.0013268 0.74398866 0.77641646 -4.5243854 -515.32616 0 386500 -515.32616 -515.32616 0.31395344 -0.38744466 0.84397617 0.4853288 -515.32616 0 386600 -515.32616 -515.32616 0.013519738 -0.0033542441 0.015720667 0.028192791 -515.32616 0 386700 -515.32616 -515.32616 0.0018791687 0.0016146889 0.0037737535 0.00024906385 -515.32616 0 386800 -515.32616 -515.32616 -0.00022151628 -0.00019818869 -0.00024653869 -0.00021982145 -515.32616 0 386805 -515.32616 -515.32616 -4.4876753e-05 -4.5497508e-05 -4.6075292e-05 -4.305746e-05 -515.32616 0 Loop time of 0.813042 on 1 procs for 736 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.323190417 -515.326164536 -515.326164536 Force two-norm initial, final = 0.777249 9.07554e-08 Force max component initial, final = 0.726689 3.64945e-08 Final line search alpha, max atom move = 1 3.64945e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68711 | 0.68711 | 0.68711 | 0.0 | 84.51 Neigh | 0.023278 | 0.023278 | 0.023278 | 0.0 | 2.86 Comm | 0.031424 | 0.031424 | 0.031424 | 0.0 | 3.86 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.09 Other | | 0.07027 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 386805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386805 -515.39912 -515.39912 -299.63765 198.80502 -51.753314 -1045.9647 -515.39912 0 386900 -515.40309 -515.40309 -9.6387879 -14.797482 -8.0091033 -6.1097779 -515.40309 0 387000 -515.40312 -515.40312 -2.5176821 -1.174205 -1.2034791 -5.1753623 -515.40312 0 387100 -515.40313 -515.40313 0.1026947 0.093087038 0.10186225 0.11313481 -515.40313 0 387199 -515.40313 -515.40313 -0.14657357 -0.10433014 -0.21811503 -0.11727555 -515.40313 0 Loop time of 0.598885 on 1 procs for 394 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 = -515.399118504 -515.403127745 -515.403127745 Force two-norm initial, final = 0.891372 0.000238827 Force max component initial, final = 0.828461 0.000172715 Final line search alpha, max atom move = 1 0.000172715 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47335 | 0.47335 | 0.47335 | 0.0 | 79.04 Neigh | 0.067166 | 0.067166 | 0.067166 | 0.0 | 11.22 Comm | 0.013085 | 0.013085 | 0.013085 | 0.0 | 2.18 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.07 Other | | 0.04483 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 387199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387199 -515.48636 -515.48636 -370.05814 136.29657 -79.113012 -1167.358 -515.48636 0 387200 -515.48657 -515.48657 261.21183 377.04661 300.53272 106.05616 -515.48657 0 387300 -515.49147 -515.49147 26.759801 13.296283 36.535614 30.447506 -515.49147 0 387400 -515.49148 -515.49148 -2.9670325 -0.59589805 -5.9814185 -2.323781 -515.49148 0 387500 -515.49149 -515.49149 -1.4680271 -1.1523835 -2.9714267 -0.28027109 -515.49149 0 387600 -515.49149 -515.49149 2.2029126 2.5639316 2.1319315 1.9128745 -515.49149 0 387700 -515.49149 -515.49149 0.0019034354 -0.0021069687 0.023233968 -0.015416693 -515.49149 0 387706 -515.49149 -515.49149 0.075050538 0.138127 0.0088309857 0.078193628 -515.49149 0 Loop time of 0.967344 on 1 procs for 507 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 = -515.48635669 -515.491486423 -515.491486423 Force two-norm initial, final = 0.987378 0.000127789 Force max component initial, final = 0.924359 0.000109329 Final line search alpha, max atom move = 1 0.000109329 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80018 | 0.80018 | 0.80018 | 0.0 | 82.72 Neigh | 0.035185 | 0.035185 | 0.035185 | 0.0 | 3.64 Comm | 0.029421 | 0.029421 | 0.029421 | 0.0 | 3.04 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.05 Other | | 0.1019 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387706 -515.58192 -515.58192 -349.06939 202.08029 -69.30577 -1179.9827 -515.58192 0 387800 -515.58741 -515.58741 7.5594525 44.506736 -59.77549 37.947112 -515.58741 0 387900 -515.58747 -515.58747 -1.2124223 -2.4332958 -1.3090661 0.10509502 -515.58747 0 388000 -515.58747 -515.58747 -0.16369815 -0.20588355 -0.29979729 0.014586393 -515.58747 0 388100 -515.58747 -515.58747 -0.029554602 -0.084982165 0.094920322 -0.098601964 -515.58747 0 388173 -515.58747 -515.58747 -0.0015760424 -0.0013853338 -0.00055634574 -0.0027864477 -515.58747 0 Loop time of 0.871981 on 1 procs for 467 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 = -515.581921206 -515.587467762 -515.587467762 Force two-norm initial, final = 1.00669 2.78136e-06 Force max component initial, final = 0.934057 2.20596e-06 Final line search alpha, max atom move = 1 2.20596e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64313 | 0.64313 | 0.64313 | 0.0 | 73.76 Neigh | 0.15045 | 0.15045 | 0.15045 | 0.0 | 17.25 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 1.91 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.06 Other | | 0.06117 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388173 -515.67964 -515.67964 -476.58006 117.37185 -117.25467 -1429.8574 -515.67964 0 388200 -515.68544 -515.68544 -162.96449 -238.10236 -195.79079 -55.000337 -515.68544 0 388300 -515.68613 -515.68613 -1.6603384 1.8644455 -1.7885209 -5.0569398 -515.68613 0 388400 -515.68614 -515.68614 8.097564 4.1563811 13.29511 6.8412006 -515.68614 0 388500 -515.68614 -515.68614 2.6058055 5.2313431 1.0695281 1.5165452 -515.68614 0 388600 -515.68614 -515.68614 -0.31585591 -0.64744582 -0.2271606 -0.072961319 -515.68614 0 388700 -515.68614 -515.68614 0.058788908 0.069204285 0.071597467 0.035564971 -515.68614 0 388800 -515.68614 -515.68614 -0.0038797164 -0.00012160687 -0.0050160313 -0.006501511 -515.68614 0 388900 -515.68614 -515.68614 -5.6721778e-06 -0.00010387372 0.00010940167 -2.2544483e-05 -515.68614 0 388973 -515.68614 -515.68614 1.3643478e-08 1.6687367e-07 1.072249e-07 -2.3316814e-07 -515.68614 0 Loop time of 0.810241 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679637566 -515.686141708 -515.686141708 Force two-norm initial, final = 1.19213 2.47556e-10 Force max component initial, final = 1.13149 1.84535e-10 Final line search alpha, max atom move = 1 1.84535e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68882 | 0.68882 | 0.68882 | 0.0 | 85.01 Neigh | 0.03048 | 0.03048 | 0.03048 | 0.0 | 3.76 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 2.82 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.09 Other | | 0.0672 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 388973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388973 -515.77197 -515.77197 -446.13764 98.1447 -103.55341 -1333.0042 -515.77197 0 389000 -515.77694 -515.77694 -39.185314 -60.491413 -44.12227 -12.94226 -515.77694 0 389100 -515.77736 -515.77736 7.4578057 -4.4070774 -1.6781675 28.458662 -515.77736 0 389200 -515.77737 -515.77737 -0.49110567 -0.13162548 -1.6003204 0.25862883 -515.77737 0 389300 -515.77737 -515.77737 -0.34522769 -0.041478636 -0.7467071 -0.24749733 -515.77737 0 389400 -515.77737 -515.77737 -0.12331145 -0.11636287 -0.13606917 -0.1175023 -515.77737 0 389500 -515.77737 -515.77737 0.0010858208 0.0016972163 0.0056101494 -0.0040499034 -515.77737 0 389600 -515.77737 -515.77737 4.3812531e-06 -1.1047984e-06 6.8748e-06 7.3737575e-06 -515.77737 0 389700 -515.77737 -515.77737 1.5826726e-08 3.7653105e-08 -7.7109663e-09 1.753804e-08 -515.77737 0 389782 -515.77737 -515.77737 -1.7023133e-08 -3.3539849e-08 2.4706653e-09 -2.0000216e-08 -515.77737 0 Loop time of 1.31414 on 1 procs for 809 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 = -515.771974464 -515.777367626 -515.777367626 Force two-norm initial, final = 1.10807 3.35424e-11 Force max component initial, final = 1.05446 2.65185e-11 Final line search alpha, max atom move = 1 2.65185e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0456 | 1.0456 | 1.0456 | 0.0 | 79.57 Neigh | 0.10021 | 0.10021 | 0.10021 | 0.0 | 7.63 Comm | 0.026925 | 0.026925 | 0.026925 | 0.0 | 2.05 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1404 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389782 -515.84539 -515.84539 -342.84542 69.660573 -65.285437 -1032.9114 -515.84539 0 389800 -515.84821 -515.84821 -174.39402 9.5510737 -277.88441 -254.84871 -515.84821 0 389900 -515.84854 -515.84854 8.1960948 15.39684 -6.1345102 15.325954 -515.84854 0 390000 -515.84855 -515.84855 -0.11790964 -1.2775259 0.012243114 0.91155391 -515.84855 0 390100 -515.84855 -515.84855 1.0054547 1.822483 0.49266805 0.70121291 -515.84855 0 390200 -515.84855 -515.84855 -1.0959532 -1.5612348 -0.72565938 -1.0009654 -515.84855 0 390298 -515.84855 -515.84855 0.0010804842 0.0024322207 0.00081547083 -6.2390341e-06 -515.84855 0 Loop time of 0.77712 on 1 procs for 516 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 = -515.845386594 -515.848548185 -515.848548185 Force two-norm initial, final = 0.85721 5.60463e-06 Force max component initial, final = 0.816813 1.92266e-06 Final line search alpha, max atom move = 1 1.92266e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63073 | 0.63073 | 0.63073 | 0.0 | 81.16 Neigh | 0.036954 | 0.036954 | 0.036954 | 0.0 | 4.76 Comm | 0.017021 | 0.017021 | 0.017021 | 0.0 | 2.19 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.07 Other | | 0.09175 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390298 -515.88739 -515.88739 -195.62921 15.170401 -12.823918 -589.23413 -515.88739 0 390300 -515.88745 -515.88745 -76.139134 -121.27402 -121.96901 14.825626 -515.88745 0 390400 -515.88835 -515.88835 18.558456 12.374683 4.578254 38.722432 -515.88835 0 390500 -515.88836 -515.88836 -1.6946649 -0.061718481 -2.6608862 -2.3613901 -515.88836 0 390600 -515.88836 -515.88836 0.052954378 0.56945516 -0.091325866 -0.31926616 -515.88836 0 390700 -515.88836 -515.88836 -0.060220631 -0.043199483 -0.06261885 -0.074843559 -515.88836 0 390800 -515.88836 -515.88836 5.9123809e-05 0.00027878055 -0.00028856806 0.00018715894 -515.88836 0 390900 -515.88836 -515.88836 6.7419103e-08 3.4057444e-06 -2.5955593e-07 -2.9439312e-06 -515.88836 0 391000 -515.88836 -515.88836 6.1253887e-09 1.1561904e-08 2.0287841e-09 4.7854783e-09 -515.88836 0 391021 -515.88836 -515.88836 -1.4744394e-09 -2.4266303e-09 2.3537744e-09 -4.3504623e-09 -515.88836 0 Loop time of 1.01512 on 1 procs for 723 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887388974 -515.888363333 -515.888363333 Force two-norm initial, final = 0.486377 8.07729e-12 Force max component initial, final = 0.46585 3.43972e-12 Final line search alpha, max atom move = 1 3.43972e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86136 | 0.86136 | 0.86136 | 0.0 | 84.85 Neigh | 0.042206 | 0.042206 | 0.042206 | 0.0 | 4.16 Comm | 0.024504 | 0.024504 | 0.024504 | 0.0 | 2.41 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.08 Other | | 0.08612 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 391021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391021 -515.89006 -515.89006 -23.953952 -58.831243 48.37573 -61.406344 -515.89006 0 391100 -515.89007 -515.89007 -0.25004868 -0.28291414 0.009221322 -0.47645321 -515.89007 0 391200 -515.89007 -515.89007 -0.066816452 -0.12736945 0.041472981 -0.11455288 -515.89007 0 391268 -515.89007 -515.89007 0.02227113 -0.026453248 -0.051860227 0.14512686 -515.89007 0 Loop time of 0.316529 on 1 procs for 247 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 = -515.890061549 -515.89006716 -515.89006716 Force two-norm initial, final = 0.0775536 0.000125568 Force max component initial, final = 0.0485419 0.000114724 Final line search alpha, max atom move = 1 0.000114724 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28327 | 0.28327 | 0.28327 | 0.0 | 89.49 Neigh | 0.0032132 | 0.0032132 | 0.0032132 | 0.0 | 1.02 Comm | 0.0069702 | 0.0069702 | 0.0069702 | 0.0 | 2.20 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.08 Other | | 0.02279 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391268 -515.85325 -515.85325 149.70927 -134.17581 108.84326 474.46036 -515.85325 0 391300 -515.85397 -515.85397 41.287909 58.994106 114.64714 -49.777523 -515.85397 0 391400 -515.85401 -515.85401 0.0026184421 3.8879456 -4.6660964 0.78600616 -515.85401 0 391500 -515.85401 -515.85401 0.11341833 -0.39155252 1.2285298 -0.49672233 -515.85401 0 391600 -515.85401 -515.85401 0.013249673 0.18772426 -0.037880301 -0.11009494 -515.85401 0 391665 -515.85401 -515.85401 0.0078978464 0.0075447631 0.0086442835 0.0075044925 -515.85401 0 Loop time of 0.539363 on 1 procs for 397 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 = -515.853249067 -515.854011661 -515.854011661 Force two-norm initial, final = 0.42118 1.16675e-05 Force max component initial, final = 0.375057 6.83352e-06 Final line search alpha, max atom move = 1 6.83352e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42871 | 0.42871 | 0.42871 | 0.0 | 79.48 Neigh | 0.058375 | 0.058375 | 0.058375 | 0.0 | 10.82 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 2.46 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.08 Other | | 0.03845 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 391665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391665 -515.7847 -515.7847 283.01842 -212.19926 136.94676 924.30776 -515.7847 0 391700 -515.7872 -515.7872 -41.173445 -176.0614 -77.096529 129.6376 -515.7872 0 391800 -515.78734 -515.78734 -0.58639479 -4.8458937 5.3344602 -2.2477509 -515.78734 0 391900 -515.78734 -515.78734 -0.016993936 -0.10707038 0.5709343 -0.51484573 -515.78734 0 392000 -515.78734 -515.78734 0.057855942 0.05384748 0.061213447 0.058506899 -515.78734 0 392100 -515.78734 -515.78734 0.00059990762 0.0043528805 -0.0040225345 0.0014693769 -515.78734 0 392140 -515.78734 -515.78734 -3.4468908e-06 7.4154018e-05 -0.00011289787 2.8403178e-05 -515.78734 0 Loop time of 0.514034 on 1 procs for 475 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.784697785 -515.787341659 -515.787341659 Force two-norm initial, final = 0.797463 1.25663e-07 Force max component initial, final = 0.730727 8.9264e-08 Final line search alpha, max atom move = 1 8.9264e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42697 | 0.42697 | 0.42697 | 0.0 | 83.06 Neigh | 0.029675 | 0.029675 | 0.029675 | 0.0 | 5.77 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 2.88 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.09 Other | | 0.042 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 392140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392140 -515.69732 -515.69732 357.2411 -279.35534 122.07795 1229.0007 -515.69732 0 392200 -515.7017 -515.7017 5.8842975 2.1867633 -3.5033743 18.969504 -515.7017 0 392300 -515.70177 -515.70177 -0.70863951 -0.47870978 -0.66437317 -0.98283558 -515.70177 0 392400 -515.70177 -515.70177 0.85076921 1.2630602 0.78414016 0.50510722 -515.70177 0 392500 -515.70177 -515.70177 -0.0057001164 -0.027516214 0.016147478 -0.0057316138 -515.70177 0 392600 -515.70177 -515.70177 0.0099620142 0.0068147265 0.038827841 -0.015756525 -515.70177 0 392700 -515.70177 -515.70177 2.4435303e-05 0.00056827649 -0.00011701342 -0.00037795716 -515.70177 0 392800 -515.70177 -515.70177 -1.0346368e-07 3.6905915e-06 -1.1724646e-06 -2.828518e-06 -515.70177 0 392900 -515.70177 -515.70177 2.8845628e-07 2.6226081e-07 6.4271488e-07 -3.9606851e-08 -515.70177 0 392904 -515.70177 -515.70177 1.2794938e-08 6.8384325e-08 2.6781283e-07 -2.9781234e-07 -515.70177 0 Loop time of 0.9789 on 1 procs for 764 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 = -515.697320692 -515.701770479 -515.701770479 Force two-norm initial, final = 1.05231 3.39793e-10 Force max component initial, final = 0.971787 2.35451e-10 Final line search alpha, max atom move = 1 2.35451e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82431 | 0.82431 | 0.82431 | 0.0 | 84.21 Neigh | 0.027871 | 0.027871 | 0.027871 | 0.0 | 2.85 Comm | 0.024067 | 0.024067 | 0.024067 | 0.0 | 2.46 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.09 Other | | 0.1016 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 392904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392904 -515.6032 -515.6032 434.1085 -256.5134 146.51419 1412.3247 -515.6032 0 393000 -515.60882 -515.60882 -37.319608 -45.206575 -32.198964 -34.553285 -515.60882 0 393100 -515.60887 -515.60887 0.30157897 2.6049153 0.55624252 -2.2564209 -515.60887 0 393200 -515.60887 -515.60887 1.2696715 0.097285239 3.0235879 0.68814119 -515.60887 0 393300 -515.60887 -515.60887 0.071157433 0.46409008 -0.81479338 0.5641756 -515.60887 0 393400 -515.60887 -515.60887 -0.57669979 -0.30887438 -0.70847299 -0.71275199 -515.60887 0 393500 -515.60887 -515.60887 -0.0037160418 -0.0062178033 -0.017283512 0.01235319 -515.60887 0 393571 -515.60887 -515.60887 -0.0020938197 0.025306756 0.0020301889 -0.033618404 -515.60887 0 Loop time of 1.07135 on 1 procs for 667 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 = -515.603199423 -515.608866841 -515.608866841 Force two-norm initial, final = 1.19812 3.44949e-05 Force max component initial, final = 1.11701 2.65855e-05 Final line search alpha, max atom move = 1 2.65855e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90404 | 0.90404 | 0.90404 | 0.0 | 84.38 Neigh | 0.055787 | 0.055787 | 0.055787 | 0.0 | 5.21 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 2.21 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.07 Other | | 0.08696 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 393571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393571 -515.51224 -515.51224 472.52119 -200.79272 156.21838 1462.1379 -515.51224 0 393600 -515.51763 -515.51763 -35.356037 -49.921027 -21.019891 -35.127193 -515.51763 0 393700 -515.51815 -515.51815 6.5292925 5.3028088 5.4355748 8.849494 -515.51815 0 393800 -515.51815 -515.51815 -1.0146291 -0.71966104 -2.0010031 -0.32322301 -515.51815 0 393900 -515.51815 -515.51815 -0.086266672 -0.04909667 -0.14262069 -0.067082653 -515.51815 0 394000 -515.51815 -515.51815 -0.0017027388 -0.00079153148 0.013363278 -0.017679963 -515.51815 0 394100 -515.51815 -515.51815 -5.5432462e-05 -0.00060570359 4.3699486e-05 0.00039570672 -515.51815 0 394200 -515.51815 -515.51815 -8.0154822e-07 4.0705038e-06 -1.3484015e-05 7.008867e-06 -515.51815 0 394300 -515.51815 -515.51815 6.6045531e-08 1.5667796e-08 2.9313663e-08 1.5315513e-07 -515.51815 0 394365 -515.51815 -515.51815 5.5792659e-09 2.5455689e-09 9.8068949e-09 4.3853338e-09 -515.51815 0 Loop time of 1.30199 on 1 procs for 794 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 = -515.51224091 -515.518154079 -515.518154079 Force two-norm initial, final = 1.23106 1.43253e-11 Force max component initial, final = 1.15675 7.76088e-12 Final line search alpha, max atom move = 1 7.76088e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 78.43 Neigh | 0.039824 | 0.039824 | 0.039824 | 0.0 | 3.06 Comm | 0.042497 | 0.042497 | 0.042497 | 0.0 | 3.26 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.1975 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394365 -515.43144 -515.43144 479.21537 -115.72063 154.19799 1399.1688 -515.43144 0 394400 -515.43639 -515.43639 9.2767095 11.352512 7.2730644 9.2045517 -515.43639 0 394500 -515.43682 -515.43682 -0.10076429 3.6984996 2.0619298 -6.0627222 -515.43682 0 394600 -515.43684 -515.43684 0.079338578 2.6077847 -2.5566828 0.18691386 -515.43684 0 394700 -515.43684 -515.43684 -0.0090036954 -0.0036322992 -0.016736653 -0.0066421337 -515.43684 0 394786 -515.43684 -515.43684 2.4030378e-05 -8.8306883e-05 -7.6614929e-05 0.00023701295 -515.43684 0 Loop time of 0.814788 on 1 procs for 421 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 = -515.431444754 -515.436835076 -515.436835076 Force two-norm initial, final = 1.1706 4.30134e-07 Force max component initial, final = 1.1073 1.87559e-07 Final line search alpha, max atom move = 1 1.87559e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68419 | 0.68419 | 0.68419 | 0.0 | 83.97 Neigh | 0.038096 | 0.038096 | 0.038096 | 0.0 | 4.68 Comm | 0.01415 | 0.01415 | 0.01415 | 0.0 | 1.74 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.06 Other | | 0.0778 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 394786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394786 -515.36408 -515.36408 382.76313 -177.7975 109.77313 1216.3138 -515.36408 0 394800 -515.36742 -515.36742 12.244921 -123.81091 137.10682 23.438852 -515.36742 0 394900 -515.36809 -515.36809 -4.8185746 -5.5315636 -1.7291196 -7.1950407 -515.36809 0 395000 -515.3681 -515.3681 -0.015253595 0.12348606 -0.20526473 0.03601788 -515.3681 0 395100 -515.3681 -515.3681 -0.095522211 0.14475462 -0.36069541 -0.070625846 -515.3681 0 395200 -515.3681 -515.3681 0.0057767073 -0.052809987 0.036692193 0.033447916 -515.3681 0 395300 -515.3681 -515.3681 0.013186309 0.018392298 0.010974993 0.010191637 -515.3681 0 395355 -515.3681 -515.3681 -5.1704459e-06 1.0274009e-05 -5.3026663e-05 2.7241316e-05 -515.3681 0 Loop time of 0.92442 on 1 procs for 569 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 = -515.364079105 -515.368102736 -515.368102736 Force two-norm initial, final = 1.02046 6.19353e-08 Force max component initial, final = 0.962918 4.19912e-08 Final line search alpha, max atom move = 1 4.19912e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79764 | 0.79764 | 0.79764 | 0.0 | 86.29 Neigh | 0.033197 | 0.033197 | 0.033197 | 0.0 | 3.59 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 2.76 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.06 Other | | 0.06736 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 395355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395355 -515.31015 -515.31015 344.56582 -96.953682 93.327218 1037.3239 -515.31015 0 395400 -515.31286 -515.31286 6.3694296 79.028302 -79.504294 19.58428 -515.31286 0 395500 -515.31303 -515.31303 1.3459929 1.313079 1.278044 1.4468556 -515.31303 0 395600 -515.31303 -515.31303 -0.39542435 1.1702566 -2.4654144 0.10888478 -515.31303 0 395700 -515.31303 -515.31303 -0.050687387 -0.073008505 0.015325501 -0.094379158 -515.31303 0 395800 -515.31303 -515.31303 -0.0028476979 -0.0099241617 -0.0056605152 0.0070415833 -515.31303 0 395827 -515.31303 -515.31303 0.0035609817 -0.0041428744 -0.01914326 0.03396908 -515.31303 0 Loop time of 0.641556 on 1 procs for 472 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 = -515.310152656 -515.313029686 -515.313029686 Force two-norm initial, final = 0.863512 3.13861e-05 Force max component initial, final = 0.821454 2.68987e-05 Final line search alpha, max atom move = 1 2.68987e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44321 | 0.44321 | 0.44321 | 0.0 | 69.08 Neigh | 0.083569 | 0.083569 | 0.083569 | 0.0 | 13.03 Comm | 0.032228 | 0.032228 | 0.032228 | 0.0 | 5.02 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.08 Other | | 0.08197 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 395827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395827 -515.27097 -515.27097 249.22674 -14.637917 52.516923 709.80122 -515.27097 0 395900 -515.27244 -515.27244 -8.6260445 27.121056 -30.525124 -22.474066 -515.27244 0 396000 -515.27246 -515.27246 -1.0141661 0.55121434 -1.5967057 -1.997007 -515.27246 0 396100 -515.27246 -515.27246 -0.47444745 -0.7679954 -0.36508944 -0.29025751 -515.27246 0 396200 -515.27246 -515.27246 0.21657346 -0.095956571 1.2443584 -0.49868141 -515.27246 0 396300 -515.27246 -515.27246 0.1036451 0.1394407 0.033826713 0.13766788 -515.27246 0 396400 -515.27246 -515.27246 0.038280815 0.01899312 0.049459188 0.046390136 -515.27246 0 396500 -515.27246 -515.27246 0.031497596 0.039117628 0.0052378179 0.050137342 -515.27246 0 396600 -515.27246 -515.27246 0.0029144255 0.0030866914 0.0030542291 0.0026023561 -515.27246 0 396683 -515.27246 -515.27246 -4.6321636e-07 6.0411595e-06 2.3980411e-06 -9.8288497e-06 -515.27246 0 Loop time of 1.56287 on 1 procs for 856 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.270967928 -515.272459851 -515.272459851 Force two-norm initial, final = 0.592094 1.07496e-08 Force max component initial, final = 0.562233 7.78529e-09 Final line search alpha, max atom move = 1 7.78529e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3743 | 1.3743 | 1.3743 | 0.0 | 87.94 Neigh | 0.041854 | 0.041854 | 0.041854 | 0.0 | 2.68 Comm | 0.040077 | 0.040077 | 0.040077 | 0.0 | 2.56 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.06 Other | | 0.1056 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 396683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396683 -515.24645 -515.24645 178.72301 50.817084 27.884533 457.4674 -515.24645 0 396700 -515.24701 -515.24701 33.454056 84.437399 -54.832521 70.757292 -515.24701 0 396800 -515.24711 -515.24711 -11.720281 -9.9612951 -11.44132 -13.758227 -515.24711 0 396900 -515.24711 -515.24711 0.96032092 -1.7123687 2.5856103 2.0077212 -515.24711 0 397000 -515.24711 -515.24711 0.19893786 0.61289025 0.13160145 -0.14767811 -515.24711 0 397100 -515.24711 -515.24711 -0.14235566 -0.27742097 -0.21359123 0.063945211 -515.24711 0 397200 -515.24711 -515.24711 -0.0010090996 -0.0016688198 -0.00082830997 -0.00053016897 -515.24711 0 397300 -515.24711 -515.24711 -4.6919156e-05 -4.9004486e-05 -4.3783673e-05 -4.7969308e-05 -515.24711 0 397400 -515.24711 -515.24711 -1.0233397e-05 -1.100523e-05 -1.0163448e-05 -9.5315131e-06 -515.24711 0 397500 -515.24711 -515.24711 2.5306931e-08 6.1324346e-08 4.4139026e-08 -2.954258e-08 -515.24711 0 397600 -515.24711 -515.24711 2.8056679e-08 3.5701346e-08 2.2135955e-08 2.6332736e-08 -515.24711 0 397669 -515.24711 -515.24711 -6.3645335e-09 -8.8751983e-09 1.8278737e-09 -1.2046276e-08 -515.24711 0 Loop time of 1.16026 on 1 procs for 986 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.246451294 -515.247108632 -515.247108632 Force two-norm initial, final = 0.384614 1.26821e-11 Force max component initial, final = 0.362428 9.54367e-12 Final line search alpha, max atom move = 1 9.54367e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98704 | 0.98704 | 0.98704 | 0.0 | 85.07 Neigh | 0.04423 | 0.04423 | 0.04423 | 0.0 | 3.81 Comm | 0.030737 | 0.030737 | 0.030737 | 0.0 | 2.65 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.10 Other | | 0.09691 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 397669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397669 -515.23527 -515.23527 46.899315 -42.236248 3.4498755 179.48432 -515.23527 0 397700 -515.23538 -515.23538 0.50945565 4.0674253 -0.80138884 -1.7376695 -515.23538 0 397800 -515.23538 -515.23538 0.37734957 -0.77944359 0.60811643 1.3033759 -515.23538 0 397900 -515.23538 -515.23538 0.26876072 0.02615988 0.97679055 -0.19666827 -515.23538 0 397990 -515.23538 -515.23538 0.040858603 0.031622885 0.097602182 -0.006649258 -515.23538 0 Loop time of 0.715897 on 1 procs for 321 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235272404 -515.235383857 -515.235383857 Force two-norm initial, final = 0.154508 0.000120316 Force max component initial, final = 0.142216 7.7339e-05 Final line search alpha, max atom move = 1 7.7339e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57414 | 0.57414 | 0.57414 | 0.0 | 80.20 Neigh | 0.043131 | 0.043131 | 0.043131 | 0.0 | 6.02 Comm | 0.040525 | 0.040525 | 0.040525 | 0.0 | 5.66 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.05 Other | | 0.0577 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 397990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397990 -515.23637 -515.23637 -11.152905 13.703367 -13.567234 -33.594848 -515.23637 0 398000 -515.23637 -515.23637 -0.35504664 8.1921726 -6.796141 -2.4611715 -515.23637 0 398100 -515.23637 -515.23637 -0.71235996 -0.72292572 -0.70799478 -0.70615939 -515.23637 0 398200 -515.23637 -515.23637 0.029109156 -0.04786878 -0.14622593 0.28142218 -515.23637 0 398300 -515.23637 -515.23637 -0.00083521773 -0.016301792 -0.013187837 0.026983975 -515.23637 0 398325 -515.23637 -515.23637 -0.0025446888 0.027115009 -0.039431662 0.004682586 -515.23637 0 Loop time of 0.528161 on 1 procs for 335 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 = -515.236372354 -515.236374992 -515.236374992 Force two-norm initial, final = 0.0314187 4.37111e-05 Force max component initial, final = 0.0266202 3.12451e-05 Final line search alpha, max atom move = 1 3.12451e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45226 | 0.45226 | 0.45226 | 0.0 | 85.63 Neigh | 0.0032487 | 0.0032487 | 0.0032487 | 0.0 | 0.62 Comm | 0.0096068 | 0.0096068 | 0.0096068 | 0.0 | 1.82 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.07 Other | | 0.06261 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 398325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398325 -515.2499 -515.2499 -67.675431 68.660472 -30.263603 -241.42316 -515.2499 0 398400 -515.25009 -515.25009 -6.2166228 -10.264124 -27.472666 19.086922 -515.25009 0 398500 -515.25009 -515.25009 -0.23843365 -0.6589295 -0.11243451 0.056063048 -515.25009 0 398600 -515.25009 -515.25009 -0.19212463 -0.72870462 0.26049281 -0.10816208 -515.25009 0 398700 -515.25009 -515.25009 -0.0043733092 -0.0036668045 -0.0053752741 -0.004077849 -515.25009 0 398800 -515.25009 -515.25009 -3.0071269e-06 -4.5330472e-06 -2.5302828e-06 -1.9580507e-06 -515.25009 0 398900 -515.25009 -515.25009 -3.3563031e-07 -2.2069874e-07 -6.72157e-07 -1.1403521e-07 -515.25009 0 398939 -515.25009 -515.25009 4.3781998e-09 -3.7554062e-09 2.6570089e-08 -9.6800838e-09 -515.25009 0 Loop time of 0.85915 on 1 procs for 614 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 = -515.249903207 -515.250090218 -515.250090218 Force two-norm initial, final = 0.209809 4.10339e-11 Force max component initial, final = 0.191299 2.10526e-11 Final line search alpha, max atom move = 1 2.10526e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73726 | 0.73726 | 0.73726 | 0.0 | 85.81 Neigh | 0.017467 | 0.017467 | 0.017467 | 0.0 | 2.03 Comm | 0.018489 | 0.018489 | 0.018489 | 0.0 | 2.15 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.08 Other | | 0.08516 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 398939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398939 -515.27729 -515.27729 -198.09083 -51.571615 -49.882924 -492.81796 -515.27729 0 399000 -515.27808 -515.27808 10.404962 13.331973 5.1338258 12.749089 -515.27808 0 399100 -515.2781 -515.2781 0.068797538 -2.0189311 1.621411 0.60391268 -515.2781 0 399200 -515.2781 -515.2781 -0.038555499 0.50243836 -0.842544 0.22443914 -515.2781 0 399300 -515.2781 -515.2781 0.026507952 -0.084019769 0.17962769 -0.016084068 -515.2781 0 399400 -515.2781 -515.2781 0.0034514819 0.0036093781 0.015225297 -0.0084802296 -515.2781 0 399410 -515.2781 -515.2781 0.03268472 0.031756282 0.089972438 -0.023674561 -515.2781 0 Loop time of 1.03201 on 1 procs for 471 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.277290944 -515.278097025 -515.278097025 Force two-norm initial, final = 0.41521 7.80981e-05 Force max component initial, final = 0.390477 7.12765e-05 Final line search alpha, max atom move = 1 7.12765e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92122 | 0.92122 | 0.92122 | 0.0 | 89.26 Neigh | 0.021889 | 0.021889 | 0.021889 | 0.0 | 2.12 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 1.46 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.05 Other | | 0.07325 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 399410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399410 -515.31982 -515.31982 -230.09088 42.64123 -62.992914 -669.92094 -515.31982 0 399500 -515.32134 -515.32134 3.4498971 3.4408619 3.3631955 3.5456338 -515.32134 0 399600 -515.32135 -515.32135 0.80597579 3.4977309 0.0033095342 -1.083113 -515.32135 0 399700 -515.32135 -515.32135 0.92311512 1.4228649 0.075178712 1.2713017 -515.32135 0 399800 -515.32135 -515.32135 0.16206723 -0.083323001 -0.33127788 0.90080258 -515.32135 0 399809 -515.32135 -515.32135 0.036277381 0.01065909 0.052837681 0.045335372 -515.32135 0 Loop time of 0.475698 on 1 procs for 399 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.319816593 -515.321347183 -515.321347183 Force two-norm initial, final = 0.563126 8.49741e-05 Force max component initial, final = 0.53072 4.18507e-05 Final line search alpha, max atom move = 1 4.18507e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37955 | 0.37955 | 0.37955 | 0.0 | 79.79 Neigh | 0.040474 | 0.040474 | 0.040474 | 0.0 | 8.51 Comm | 0.014771 | 0.014771 | 0.014771 | 0.0 | 3.11 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.09 Other | | 0.04036 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 399809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399809 -515.37618 -515.37618 -259.55624 124.42199 -75.086405 -828.00431 -515.37618 0 399900 -515.37856 -515.37856 -2.575075 7.0476695 -30.853789 16.080895 -515.37856 0 400000 -515.37858 -515.37858 -0.87086607 1.0757293 -0.90399534 -2.7843321 -515.37858 0 400100 -515.37858 -515.37858 -0.99413273 -0.40061391 -0.57808078 -2.0037035 -515.37858 0 400200 -515.37858 -515.37858 0.015975706 0.0056610372 0.15866913 -0.11640305 -515.37858 0 400300 -515.37858 -515.37858 0.028123724 -0.080418483 0.14041537 0.024374282 -515.37858 0 400391 -515.37858 -515.37858 -0.012607553 -0.047678409 0.030060646 -0.020204895 -515.37858 0 Loop time of 0.843547 on 1 procs for 582 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 = -515.376178993 -515.378584418 -515.378584418 Force two-norm initial, final = 0.702355 4.7808e-05 Force max component initial, final = 0.655831 3.77537e-05 Final line search alpha, max atom move = 1 3.77537e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68795 | 0.68795 | 0.68795 | 0.0 | 81.55 Neigh | 0.03295 | 0.03295 | 0.03295 | 0.0 | 3.91 Comm | 0.038642 | 0.038642 | 0.038642 | 0.0 | 4.58 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.012844 | 0.012844 | 0.012844 | 0.0 | 1.52 Other | | 0.07107 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 400391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400391 -515.44461 -515.44461 -290.28221 179.08047 -88.613464 -961.31365 -515.44461 0 400400 -515.44696 -515.44696 -163.86428 -126.31441 23.777072 -389.05551 -515.44696 0 400500 -515.44796 -515.44796 33.51966 29.44126 9.4481237 61.669598 -515.44796 0 400600 -515.44797 -515.44797 -2.6364648 -0.90730766 -4.4277061 -2.5743805 -515.44797 0 400700 -515.44797 -515.44797 -0.076733962 -0.10696401 -0.095660213 -0.027577666 -515.44797 0 400800 -515.44797 -515.44797 -0.00032207977 -0.010140317 0.022848709 -0.013674631 -515.44797 0 400887 -515.44797 -515.44797 -1.8404496e-05 0.00013482039 0.00024213875 -0.00043217264 -515.44797 0 Loop time of 0.787528 on 1 procs for 496 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 = -515.444608984 -515.447968759 -515.447968759 Force two-norm initial, final = 0.820848 4.0922e-07 Force max component initial, final = 0.761253 3.42256e-07 Final line search alpha, max atom move = 1 3.42256e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62166 | 0.62166 | 0.62166 | 0.0 | 78.94 Neigh | 0.051095 | 0.051095 | 0.051095 | 0.0 | 6.49 Comm | 0.046451 | 0.046451 | 0.046451 | 0.0 | 5.90 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.07 Other | | 0.06763 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400887 -515.52425 -515.52425 -359.73264 126.52912 -121.71906 -1084.008 -515.52425 0 400900 -515.5278 -515.5278 441.02082 377.12675 712.26729 233.66843 -515.5278 0 401000 -515.52862 -515.52862 -2.5545435 -3.5231964 -2.165822 -1.974612 -515.52862 0 401100 -515.52864 -515.52864 1.4258741 1.4067553 1.468661 1.402206 -515.52864 0 401200 -515.52864 -515.52864 -0.00043919079 0.0021440673 0.0091312064 -0.012592846 -515.52864 0 401300 -515.52864 -515.52864 -9.7876401e-06 -3.5030373e-05 -6.1327469e-05 6.6994922e-05 -515.52864 0 401334 -515.52864 -515.52864 -9.7733446e-06 8.6558376e-05 -0.00010422092 -1.1657494e-05 -515.52864 0 Loop time of 0.860243 on 1 procs for 447 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 = -515.52425183 -515.528635408 -515.528635408 Force two-norm initial, final = 0.920084 1.16797e-07 Force max component initial, final = 0.858196 8.24879e-08 Final line search alpha, max atom move = 1 8.24879e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70963 | 0.70963 | 0.70963 | 0.0 | 82.49 Neigh | 0.049628 | 0.049628 | 0.049628 | 0.0 | 5.77 Comm | 0.021972 | 0.021972 | 0.021972 | 0.0 | 2.55 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.0030522 | 0.0030522 | 0.0030522 | 0.0 | 0.35 Other | | 0.07588 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401334 -515.61188 -515.61188 -335.41222 206.43055 -116.5647 -1096.1025 -515.61188 0 401400 -515.61644 -515.61644 9.3396098 16.297744 10.386676 1.3344094 -515.61644 0 401500 -515.61653 -515.61653 -2.8075801 0.97978738 -7.4267675 -1.9757602 -515.61653 0 401600 -515.61654 -515.61654 2.295639 0.52710504 2.2629662 4.0968458 -515.61654 0 401700 -515.61654 -515.61654 1.7192777 -2.2648689 3.7223966 3.7003056 -515.61654 0 401800 -515.61654 -515.61654 -0.06414801 -0.033862667 -0.027029093 -0.13155227 -515.61654 0 401862 -515.61654 -515.61654 -0.015111533 -0.098966544 0.067534484 -0.013902539 -515.61654 0 Loop time of 1.08482 on 1 procs for 528 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.611878749 -515.616537188 -515.616537188 Force two-norm initial, final = 0.94085 9.68484e-05 Force max component initial, final = 0.867511 7.82943e-05 Final line search alpha, max atom move = 1 7.82943e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94752 | 0.94752 | 0.94752 | 0.0 | 87.34 Neigh | 0.055692 | 0.055692 | 0.055692 | 0.0 | 5.13 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 1.51 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.05 Other | | 0.06451 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 401862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401862 -515.70079 -515.70079 -362.42239 217.11733 -107.39691 -1196.9876 -515.70079 0 401900 -515.70554 -515.70554 -145.77266 -176.0697 -151.01374 -110.23453 -515.70554 0 402000 -515.70589 -515.70589 -6.1606096 -5.9243324 6.339941 -18.897437 -515.70589 0 402100 -515.70589 -515.70589 -0.332705 -0.16789871 -0.88947479 0.059258504 -515.70589 0 402200 -515.70589 -515.70589 -0.32432437 -0.14027183 -0.041319381 -0.79138189 -515.70589 0 402300 -515.70589 -515.70589 0.013886569 0.0056609983 0.040256325 -0.0042576169 -515.70589 0 402400 -515.70589 -515.70589 0.0066848058 0.0037043653 0.0083823126 0.0079677394 -515.70589 0 402500 -515.70589 -515.70589 2.3714452e-05 1.374633e-05 3.1191565e-05 2.620546e-05 -515.70589 0 402585 -515.70589 -515.70589 4.2739259e-07 1.186726e-07 2.9683056e-07 8.666746e-07 -515.70589 0 Loop time of 0.952532 on 1 procs for 723 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 = -515.700789073 -515.705894851 -515.705894851 Force two-norm initial, final = 1.01535 3.05201e-09 Force max component initial, final = 0.947089 6.85825e-10 Final line search alpha, max atom move = 1 6.85825e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78443 | 0.78443 | 0.78443 | 0.0 | 82.35 Neigh | 0.068467 | 0.068467 | 0.068467 | 0.0 | 7.19 Comm | 0.021349 | 0.021349 | 0.021349 | 0.0 | 2.24 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.07 Other | | 0.07744 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 402585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402585 -515.78488 -515.78488 -342.72791 210.9474 -102.08625 -1137.0449 -515.78488 0 402600 -515.78815 -515.78815 37.410441 113.88116 -85.207439 83.557608 -515.78815 0 402700 -515.78897 -515.78897 8.8782868 23.333364 -3.0825753 6.3840719 -515.78897 0 402800 -515.78898 -515.78898 -0.2611343 2.4643253 -1.1751008 -2.0726274 -515.78898 0 402900 -515.78898 -515.78898 2.2322469 1.5791806 1.4323812 3.6851788 -515.78898 0 403000 -515.78898 -515.78898 0.10900559 0.10992272 0.090156747 0.12693729 -515.78898 0 403100 -515.78898 -515.78898 0.0035682403 0.005321447 0.00090939921 0.0044738745 -515.78898 0 403139 -515.78898 -515.78898 -0.0016920023 -0.010102413 0.022734183 -0.017707777 -515.78898 0 Loop time of 0.583883 on 1 procs for 554 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.784883924 -515.78898435 -515.78898435 Force two-norm initial, final = 0.96077 2.43911e-05 Force max component initial, final = 0.899376 1.79784e-05 Final line search alpha, max atom move = 1 1.79784e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47583 | 0.47583 | 0.47583 | 0.0 | 81.49 Neigh | 0.039013 | 0.039013 | 0.039013 | 0.0 | 6.68 Comm | 0.017838 | 0.017838 | 0.017838 | 0.0 | 3.05 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.09 Other | | 0.05052 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403139 -515.85039 -515.85039 -314.51362 123.50512 -131.48541 -935.56056 -515.85039 0 403200 -515.85285 -515.85285 -39.069105 10.491283 -96.704304 -30.994294 -515.85285 0 403300 -515.85294 -515.85294 0.49454152 -8.6103196 7.3096371 2.784307 -515.85294 0 403400 -515.85294 -515.85294 1.1316319 -2.6629238 -1.5004262 7.5582457 -515.85294 0 403500 -515.85294 -515.85294 -0.58151748 -3.3976029 2.2503073 -0.59725691 -515.85294 0 403600 -515.85294 -515.85294 0.06288961 0.27761779 -0.12473476 0.035785794 -515.85294 0 403700 -515.85294 -515.85294 -0.0020979297 -0.012773867 -0.0027795872 0.0092596652 -515.85294 0 403800 -515.85294 -515.85294 7.0407683e-07 -0.00014522984 0.00011361979 3.3722274e-05 -515.85294 0 403900 -515.85294 -515.85294 -4.9655588e-08 -8.1987315e-08 -5.6284043e-08 -1.0695406e-08 -515.85294 0 403970 -515.85294 -515.85294 9.8524432e-08 5.1881487e-08 5.982044e-08 1.8387137e-07 -515.85294 0 Loop time of 1.37966 on 1 procs for 831 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 = -515.85038621 -515.852940443 -515.852940443 Force two-norm initial, final = 0.785233 1.59795e-10 Force max component initial, final = 0.73982 1.45416e-10 Final line search alpha, max atom move = 1 1.45416e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1679 | 1.1679 | 1.1679 | 0.0 | 84.65 Neigh | 0.081691 | 0.081691 | 0.081691 | 0.0 | 5.92 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 1.88 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.1032 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403970 -515.88519 -515.88519 -165.99098 80.507749 -86.276828 -492.20386 -515.88519 0 404000 -515.88577 -515.88577 79.576412 154.5051 -13.414648 97.638782 -515.88577 0 404100 -515.88584 -515.88584 -3.0674888 -5.2416156 -2.3161553 -1.6446954 -515.88584 0 404200 -515.88584 -515.88584 -0.13788645 -0.18763973 -0.11224121 -0.11377841 -515.88584 0 404300 -515.88584 -515.88584 -5.0122561e-05 -0.00021777061 -0.00013698414 0.00020438707 -515.88584 0 404342 -515.88584 -515.88584 -1.4099189e-05 0.0011271086 -0.0010984837 -7.0922495e-05 -515.88584 0 Loop time of 0.741254 on 1 procs for 372 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 = -515.885187211 -515.885840937 -515.885840937 Force two-norm initial, final = 0.415335 1.45638e-06 Force max component initial, final = 0.38914 8.90923e-07 Final line search alpha, max atom move = 1 8.90923e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61143 | 0.61143 | 0.61143 | 0.0 | 82.49 Neigh | 0.046723 | 0.046723 | 0.046723 | 0.0 | 6.30 Comm | 0.023176 | 0.023176 | 0.023176 | 0.0 | 3.13 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.05 Other | | 0.0595 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 404342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404342 -515.88092 -515.88092 6.8301139 12.142033 -28.858127 37.206436 -515.88092 0 404400 -515.88094 -515.88094 -2.5364344 -3.480747 -1.6142093 -2.5143468 -515.88094 0 404500 -515.88094 -515.88094 0.0030306485 0.015245109 0.0013599799 -0.0075131431 -515.88094 0 404600 -515.88094 -515.88094 -4.2503104e-05 0.00014928747 -0.00011520253 -0.00016159426 -515.88094 0 404700 -515.88094 -515.88094 -4.2751609e-07 6.4322358e-06 -2.8815578e-05 2.1100794e-05 -515.88094 0 404769 -515.88094 -515.88094 -7.829211e-08 -8.7122168e-08 -8.638823e-08 -6.1365932e-08 -515.88094 0 Loop time of 0.568196 on 1 procs for 427 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 = -515.880921567 -515.880940256 -515.880940256 Force two-norm initial, final = 0.0457318 1.11018e-10 Force max component initial, final = 0.0294125 6.88722e-11 Final line search alpha, max atom move = 1 6.88722e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51877 | 0.51877 | 0.51877 | 0.0 | 91.30 Neigh | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.26 Comm | 0.011148 | 0.011148 | 0.011148 | 0.0 | 1.96 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.07 Other | | 0.03631 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404769 -515.83743 -515.83743 181.66038 -64.735244 32.379504 577.33689 -515.83743 0 404800 -515.83848 -515.83848 91.518598 69.998368 161.85956 42.697862 -515.83848 0 404900 -515.83855 -515.83855 -0.62832101 0.47322367 -1.4738795 -0.88430718 -515.83855 0 405000 -515.83855 -515.83855 0.038025203 0.37816218 0.20234062 -0.46642719 -515.83855 0 405100 -515.83855 -515.83855 -0.045804965 -0.059278176 -0.035142901 -0.042993816 -515.83855 0 405200 -515.83855 -515.83855 -5.7047311e-05 -5.0359474e-05 -7.062662e-05 -5.0155838e-05 -515.83855 0 405300 -515.83855 -515.83855 1.9884174e-07 -5.8030767e-07 1.3868312e-06 -2.0999831e-07 -515.83855 0 405342 -515.83855 -515.83855 -2.1992333e-08 -1.6229318e-08 -2.6613096e-08 -2.3134584e-08 -515.83855 0 Loop time of 0.802289 on 1 procs for 573 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 = -515.837434205 -515.838551197 -515.838551197 Force two-norm initial, final = 0.488122 3.70192e-11 Force max component initial, final = 0.4564 2.10404e-11 Final line search alpha, max atom move = 1 2.10404e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69509 | 0.69509 | 0.69509 | 0.0 | 86.64 Neigh | 0.018598 | 0.018598 | 0.018598 | 0.0 | 2.32 Comm | 0.039789 | 0.039789 | 0.039789 | 0.0 | 4.96 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.06 Other | | 0.04819 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 405342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405342 -515.76242 -515.76242 333.66599 -130.35135 87.483197 1043.8661 -515.76242 0 405400 -515.7657 -515.7657 -30.696082 -105.53856 103.55901 -90.1087 -515.7657 0 405500 -515.76577 -515.76577 -0.32627802 -0.41115549 -0.3554019 -0.21227667 -515.76577 0 405600 -515.76577 -515.76577 1.1245374 1.4686814 0.88551673 1.0194141 -515.76577 0 405700 -515.76577 -515.76577 -0.47751122 0.030923633 -0.68451208 -0.77894523 -515.76577 0 405800 -515.76577 -515.76577 -0.0087311752 0.0042888092 -0.030225248 -0.00025708658 -515.76577 0 405851 -515.76577 -515.76577 0.0030778867 0.0014400572 0.0049779095 0.0028156933 -515.76577 0 Loop time of 0.583975 on 1 procs for 509 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 = -515.762418581 -515.76576872 -515.76576872 Force two-norm initial, final = 0.880903 4.91075e-06 Force max component initial, final = 0.8253 3.93631e-06 Final line search alpha, max atom move = 1 3.93631e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4677 | 0.4677 | 0.4677 | 0.0 | 80.09 Neigh | 0.04417 | 0.04417 | 0.04417 | 0.0 | 7.56 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 2.57 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.08 Other | | 0.05656 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 405851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405851 -515.66802 -515.66802 445.9005 -169.09877 129.29789 1377.5024 -515.66802 0 405900 -515.67343 -515.67343 -125.10949 -41.41662 -60.356998 -273.55484 -515.67343 0 406000 -515.67358 -515.67358 1.2556508 1.1340762 1.4072183 1.225658 -515.67358 0 406100 -515.67358 -515.67358 -0.20037355 0.023497172 0.16195671 -0.78657453 -515.67358 0 406200 -515.67358 -515.67358 -0.097205021 -0.16111294 -0.35309621 0.22259409 -515.67358 0 406300 -515.67358 -515.67358 0.001291699 0.0026131692 0.0018556442 -0.00059371642 -515.67358 0 406400 -515.67358 -515.67358 -4.0118567e-05 0.00040281203 -0.00027844338 -0.00024472435 -515.67358 0 406500 -515.67358 -515.67358 -1.463129e-05 -1.4224325e-05 -1.6460458e-05 -1.3209087e-05 -515.67358 0 406583 -515.67358 -515.67358 -1.118079e-07 -1.8178907e-07 -2.7759251e-08 -1.2587539e-07 -515.67358 0 Loop time of 0.915384 on 1 procs for 732 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 = -515.668021124 -515.673582441 -515.673582441 Force two-norm initial, final = 1.16058 1.91689e-10 Force max component initial, final = 1.08931 1.43824e-10 Final line search alpha, max atom move = 1 1.43824e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74467 | 0.74467 | 0.74467 | 0.0 | 81.35 Neigh | 0.083932 | 0.083932 | 0.083932 | 0.0 | 9.17 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 2.45 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.08 Other | | 0.06347 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 83 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 : 406583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406583 -515.56679 -515.56679 472.63998 -209.41444 110.63365 1516.7007 -515.56679 0 406600 -515.57252 -515.57252 -208.7883 -281.48236 -292.67091 -52.211642 -515.57252 0 406700 -515.57353 -515.57353 -14.958379 -1.0080658 -25.165961 -18.70111 -515.57353 0 406800 -515.57354 -515.57354 -0.19589547 0.26860883 -0.83508048 -0.021214759 -515.57354 0 406900 -515.57354 -515.57354 0.1354375 -0.42651188 0.56695839 0.26586599 -515.57354 0 406967 -515.57354 -515.57354 0.016860664 0.01911405 0.011901588 0.019566355 -515.57354 0 Loop time of 0.597969 on 1 procs for 384 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 = -515.566790634 -515.573540032 -515.573540032 Force two-norm initial, final = 1.27739 2.37654e-05 Force max component initial, final = 1.19974 1.54755e-05 Final line search alpha, max atom move = 1 1.54755e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5102 | 0.5102 | 0.5102 | 0.0 | 85.32 Neigh | 0.025454 | 0.025454 | 0.025454 | 0.0 | 4.26 Comm | 0.012552 | 0.012552 | 0.012552 | 0.0 | 2.10 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.06 Other | | 0.04931 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 406967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406967 -515.52266 -515.52266 302.75763 86.586852 -46.977202 868.66324 -515.52266 0 407000 -515.5245 -515.5245 -29.150648 -21.153209 -36.455973 -29.842763 -515.5245 0 407100 -515.52468 -515.52468 -0.32872838 -1.8983482 -0.49261834 1.4047814 -515.52468 0 407200 -515.52468 -515.52468 0.67360251 1.0495172 0.69468142 0.27660891 -515.52468 0 407300 -515.52468 -515.52468 0.50430217 0.90252143 0.16370268 0.44668239 -515.52468 0 407400 -515.52468 -515.52468 0.0015103513 -0.0042753802 0.00065246393 0.0081539702 -515.52468 0 407500 -515.52468 -515.52468 3.7876096e-06 -4.638435e-06 -8.532269e-08 1.6086587e-05 -515.52468 0 407600 -515.52468 -515.52468 1.9742763e-07 5.397535e-06 -4.2806645e-07 -4.3771857e-06 -515.52468 0 407683 -515.52468 -515.52468 2.0312393e-08 1.2363988e-08 1.0202028e-07 -5.3447091e-08 -515.52468 0 Loop time of 0.808218 on 1 procs for 716 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 = -515.522657267 -515.524681945 -515.524681945 Force two-norm initial, final = 0.721803 9.93913e-11 Force max component initial, final = 0.687361 8.07479e-11 Final line search alpha, max atom move = 1 8.07479e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69357 | 0.69357 | 0.69357 | 0.0 | 85.81 Neigh | 0.023919 | 0.023919 | 0.023919 | 0.0 | 2.96 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 2.44 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.07019 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 407683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407683 -515.41778 -515.41778 505.64227 -153.53592 90.031672 1580.431 -515.41778 0 407700 -515.42437 -515.42437 -316.45815 -449.78852 -213.92376 -285.66216 -515.42437 0 407800 -515.42525 -515.42525 -4.3090303 -5.1449715 -2.9660013 -4.8161182 -515.42525 0 407900 -515.42527 -515.42527 -1.9431895 1.6172904 -3.7753442 -3.6715148 -515.42527 0 408000 -515.42527 -515.42527 2.1795689 0.61182884 3.8795324 2.0473455 -515.42527 0 408100 -515.42527 -515.42527 -0.18820866 -0.24926121 -0.075267533 -0.24009724 -515.42527 0 408200 -515.42527 -515.42527 -0.0080721996 -0.0089030617 -0.0062098119 -0.0091037252 -515.42527 0 408223 -515.42527 -515.42527 0.0094002904 0.02459882 0.0024299271 0.0011721243 -515.42527 0 Loop time of 0.951352 on 1 procs for 540 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.417776715 -515.425272862 -515.425272862 Force two-norm initial, final = 1.32423 2.36169e-05 Force max component initial, final = 1.25084 1.9479e-05 Final line search alpha, max atom move = 1 1.9479e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71968 | 0.71968 | 0.71968 | 0.0 | 75.65 Neigh | 0.068253 | 0.068253 | 0.068253 | 0.0 | 7.17 Comm | 0.049701 | 0.049701 | 0.049701 | 0.0 | 5.22 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.06 Other | | 0.1131 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 408223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408223 -515.33104 -515.33104 464.38031 -142.73124 62.899914 1472.9723 -515.33104 0 408300 -515.33737 -515.33737 -45.646076 -114.57193 -7.3674936 -14.998801 -515.33737 0 408400 -515.33743 -515.33743 -1.3937628 0.60882338 -0.053502408 -4.7366094 -515.33743 0 408500 -515.33743 -515.33743 0.42273921 0.18082764 0.51057511 0.57681486 -515.33743 0 408599 -515.33743 -515.33743 -0.00025170741 -0.00025589931 -0.00024721327 -0.00025200964 -515.33743 0 Loop time of 0.459237 on 1 procs for 376 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.331043793 -515.337428263 -515.337428263 Force two-norm initial, final = 1.2311 6.75005e-07 Force max component initial, final = 1.16625 2.02707e-07 Final line search alpha, max atom move = 1 2.02707e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37405 | 0.37405 | 0.37405 | 0.0 | 81.45 Neigh | 0.035608 | 0.035608 | 0.035608 | 0.0 | 7.75 Comm | 0.013505 | 0.013505 | 0.013505 | 0.0 | 2.94 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.09 Other | | 0.03557 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 408599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408599 -515.25741 -515.25741 343.08534 -186.46266 20.415287 1195.3034 -515.25741 0 408600 -515.25763 -515.25763 -303.29183 -374.80813 -317.09906 -217.9683 -515.25763 0 408700 -515.26169 -515.26169 -6.8196443 -12.710755 -6.3671611 -1.3810167 -515.26169 0 408800 -515.26171 -515.26171 4.3504709 4.271205 3.1134139 5.666794 -515.26171 0 408900 -515.26171 -515.26171 0.11498852 -0.0034725226 0.21820937 0.13022873 -515.26171 0 409000 -515.26171 -515.26171 -0.029483396 -0.033163923 -0.019004648 -0.036281616 -515.26171 0 409100 -515.26171 -515.26171 -0.0029799593 -0.00064710056 -0.0037460447 -0.0045467326 -515.26171 0 409200 -515.26171 -515.26171 -2.2232831e-06 -3.8596266e-06 -3.4805504e-07 -2.4621678e-06 -515.26171 0 409300 -515.26171 -515.26171 -4.217225e-07 -2.8035731e-06 -8.1856676e-07 2.3569723e-06 -515.26171 0 409400 -515.26171 -515.26171 1.0693174e-08 -1.9949262e-08 3.624737e-08 1.5781414e-08 -515.26171 0 409409 -515.26171 -515.26171 -6.5978667e-09 -1.0944254e-08 -1.0649662e-09 -7.7843797e-09 -515.26171 0 Loop time of 1.22161 on 1 procs for 810 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 = -515.257408408 -515.261706325 -515.261706325 Force two-norm initial, final = 1.00853 1.33583e-11 Force max component initial, final = 0.946747 8.67157e-12 Final line search alpha, max atom move = 1 8.67157e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0402 | 1.0402 | 1.0402 | 0.0 | 85.15 Neigh | 0.042953 | 0.042953 | 0.042953 | 0.0 | 3.52 Comm | 0.045956 | 0.045956 | 0.045956 | 0.0 | 3.76 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.07 Other | | 0.09144 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 409409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409409 -515.19606 -515.19606 295.81136 -121.77418 15.754873 993.45339 -515.19606 0 409500 -515.19906 -515.19906 7.2163308 16.870725 1.9431324 2.8351347 -515.19906 0 409600 -515.19907 -515.19907 -0.64040175 -2.0839169 -0.57429618 0.73700786 -515.19907 0 409700 -515.19907 -515.19907 -1.8842399 -1.0339622 -2.4103711 -2.2083865 -515.19907 0 409800 -515.19908 -515.19908 -0.1816842 -0.086385353 -0.25638166 -0.20228559 -515.19908 0 409900 -515.19908 -515.19908 -0.11673403 -0.009742545 -0.11998272 -0.22047682 -515.19908 0 410000 -515.19908 -515.19908 -0.1491967 -0.26180813 -0.0028687735 -0.18291318 -515.19908 0 410021 -515.19908 -515.19908 0.08528271 0.047913619 0.21546198 -0.0075274638 -515.19908 0 Loop time of 0.771212 on 1 procs for 612 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 = -515.196056689 -515.199075486 -515.199075486 Force two-norm initial, final = 0.835239 0.000216622 Force max component initial, final = 0.787084 0.000170746 Final line search alpha, max atom move = 1 0.000170746 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62154 | 0.62154 | 0.62154 | 0.0 | 80.59 Neigh | 0.037645 | 0.037645 | 0.037645 | 0.0 | 4.88 Comm | 0.020273 | 0.020273 | 0.020273 | 0.0 | 2.63 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.08 Other | | 0.09101 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 410021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410021 -515.14901 -515.14901 245.28421 -44.792321 9.3226494 771.32231 -515.14901 0 410100 -515.15087 -515.15087 13.968716 15.629226 25.782805 0.49411577 -515.15087 0 410200 -515.15088 -515.15088 2.6970802 1.6164425 2.4968492 3.9779489 -515.15088 0 410300 -515.15088 -515.15088 -2.0065357 -1.3686962 -4.0407153 -0.61019569 -515.15088 0 410400 -515.15088 -515.15088 -0.76289535 -1.1785381 0.69641982 -1.8065678 -515.15088 0 410500 -515.15088 -515.15088 -2.6549289e-05 -0.0054406807 0.0013733496 0.0039876833 -515.15088 0 410600 -515.15088 -515.15088 0.0014209628 0.001972517 0.00064725893 0.0016431125 -515.15088 0 410700 -515.15088 -515.15088 5.5652096e-06 -1.8854571e-05 1.5979334e-05 1.9570866e-05 -515.15088 0 410800 -515.15088 -515.15088 3.7290325e-08 -1.2349689e-07 -2.6099151e-08 2.6146702e-07 -515.15088 0 410815 -515.15088 -515.15088 3.2131777e-09 5.0876012e-09 4.5510478e-09 8.8418816e-13 -515.15088 0 Loop time of 1.61575 on 1 procs for 794 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 = -515.149011516 -515.150880211 -515.150880211 Force two-norm initial, final = 0.645907 1.68482e-11 Force max component initial, final = 0.611245 4.19544e-12 Final line search alpha, max atom move = 1 4.19544e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3747 | 1.3747 | 1.3747 | 0.0 | 85.08 Neigh | 0.043937 | 0.043937 | 0.043937 | 0.0 | 2.72 Comm | 0.052005 | 0.052005 | 0.052005 | 0.0 | 3.22 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.05 Other | | 0.1442 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410815 -515.11701 -515.11701 204.59871 45.401687 5.1769941 563.21745 -515.11701 0 410900 -515.118 -515.118 3.2915157 -9.4918251 16.388238 2.9781344 -515.118 0 411000 -515.11801 -515.11801 -1.6082523 -1.617208 -2.1971512 -1.0103976 -515.11801 0 411100 -515.11801 -515.11801 -0.48714432 0.40540569 -1.0076518 -0.85918683 -515.11801 0 411200 -515.11801 -515.11801 -0.00097310715 0.00019436137 -0.026020418 0.022906735 -515.11801 0 411264 -515.11801 -515.11801 -3.4647061e-05 0.00093191135 -0.0013957552 0.00035990272 -515.11801 0 Loop time of 1.06567 on 1 procs for 449 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.117005639 -515.118013831 -515.118013831 Force two-norm initial, final = 0.472147 1.39425e-06 Force max component initial, final = 0.446419 1.10651e-06 Final line search alpha, max atom move = 1 1.10651e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90316 | 0.90316 | 0.90316 | 0.0 | 84.75 Neigh | 0.05723 | 0.05723 | 0.05723 | 0.0 | 5.37 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 2.11 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.05 Other | | 0.08227 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 411264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411264 -515.09982 -515.09982 97.418281 -12.878098 -1.9578734 307.09082 -515.09982 0 411300 -515.10011 -515.10011 -2.8875899 -4.0646092 -4.4827189 -0.11544163 -515.10011 0 411400 -515.10013 -515.10013 0.87645184 1.4922227 -0.88790121 2.025034 -515.10013 0 411500 -515.10013 -515.10013 -0.057206631 0.10252357 -0.060914996 -0.21322847 -515.10013 0 411600 -515.10013 -515.10013 -0.0014461046 0.0038458417 -0.0089648416 0.00078068619 -515.10013 0 411700 -515.10013 -515.10013 -8.0136452e-07 -2.125584e-05 3.057983e-05 -1.1728084e-05 -515.10013 0 411800 -515.10013 -515.10013 -8.5917815e-08 -1.2649578e-07 2.9850008e-07 -4.2975774e-07 -515.10013 0 411887 -515.10013 -515.10013 -3.0710876e-09 -7.4860519e-09 -5.6712339e-10 -1.1600876e-09 -515.10013 0 Loop time of 1.25867 on 1 procs for 623 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 = -515.099821106 -515.100127418 -515.100127418 Force two-norm initial, final = 0.257133 7.06567e-12 Force max component initial, final = 0.243448 5.93511e-12 Final line search alpha, max atom move = 1 5.93511e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.098 | 1.098 | 1.098 | 0.0 | 87.23 Neigh | 0.045963 | 0.045963 | 0.045963 | 0.0 | 3.65 Comm | 0.019927 | 0.019927 | 0.019927 | 0.0 | 1.58 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.06 Other | | 0.09395 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 411887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411887 -515.09498 -515.09498 18.110583 -11.454938 -8.8332753 74.619962 -515.09498 0 411900 -515.095 -515.095 12.037954 18.493733 -1.3893289 19.009458 -515.095 0 412000 -515.095 -515.095 0.91140361 -0.11345163 1.720788 1.1268745 -515.095 0 412100 -515.095 -515.095 -0.29456332 -0.82464151 -0.51208933 0.45304088 -515.095 0 412200 -515.095 -515.095 -0.017488943 0.18761337 -0.18241275 -0.057667442 -515.095 0 412300 -515.095 -515.095 -0.011786197 -0.010638454 -0.0067237436 -0.017996392 -515.095 0 412400 -515.095 -515.095 -0.00023559751 -0.0013119974 -3.481035e-05 0.00064001524 -515.095 0 412414 -515.095 -515.095 -4.9332741e-05 -0.0011573108 -0.00042058198 0.0014298945 -515.095 0 Loop time of 1.14218 on 1 procs for 527 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 = -515.094978749 -515.094998639 -515.094998639 Force two-norm initial, final = 0.0638765 1.50147e-06 Force max component initial, final = 0.0591602 1.13364e-06 Final line search alpha, max atom move = 1 1.13364e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0459 | 1.0459 | 1.0459 | 0.0 | 91.57 Neigh | 0.0056188 | 0.0056188 | 0.0056188 | 0.0 | 0.49 Comm | 0.016983 | 0.016983 | 0.016983 | 0.0 | 1.49 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.06 Other | | 0.07284 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 412414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412414 -515.10249 -515.10249 -37.638243 39.730716 -14.698292 -137.94715 -515.10249 0 412500 -515.10255 -515.10255 -2.1594752 3.6864117 -1.9074568 -8.2573807 -515.10255 0 412600 -515.10255 -515.10255 -0.66103076 -2.6815639 0.359274 0.33919761 -515.10255 0 412700 -515.10255 -515.10255 0.52067472 0.79647556 0.002752922 0.76279567 -515.10255 0 412800 -515.10255 -515.10255 0.0031274255 0.0061423691 -0.027848342 0.03108825 -515.10255 0 412900 -515.10255 -515.10255 -0.0028140908 -0.00019067003 -0.0043510411 -0.0039005611 -515.10255 0 412907 -515.10255 -515.10255 0.0017197308 0.0030183187 -0.00033378682 0.0024746604 -515.10255 0 Loop time of 1.12531 on 1 procs for 493 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 = -515.102494656 -515.102553913 -515.102553913 Force two-norm initial, final = 0.119599 3.87375e-06 Force max component initial, final = 0.109369 2.3929e-06 Final line search alpha, max atom move = 1 2.3929e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97701 | 0.97701 | 0.97701 | 0.0 | 86.82 Neigh | 0.022856 | 0.022856 | 0.022856 | 0.0 | 2.03 Comm | 0.01609 | 0.01609 | 0.01609 | 0.0 | 1.43 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.05 Other | | 0.1087 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 412907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412907 -515.12275 -515.12275 -129.80443 2.9098851 -21.363015 -370.96017 -515.12275 0 413000 -515.1232 -515.1232 -9.768362 -17.12228 0.28251204 -12.465318 -515.1232 0 413100 -515.1232 -515.1232 -0.87202252 0.94064073 -1.5460458 -2.0106625 -515.1232 0 413200 -515.1232 -515.1232 0.02349485 -0.072082257 0.082763292 0.059803515 -515.1232 0 413248 -515.1232 -515.1232 0.006762915 0.010672191 0.021494549 -0.011877995 -515.1232 0 Loop time of 0.726153 on 1 procs for 341 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 = -515.122750166 -515.123199197 -515.123199197 Force two-norm initial, final = 0.309853 3.53712e-05 Force max component initial, final = 0.2941 1.70391e-05 Final line search alpha, max atom move = 1 1.70391e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57474 | 0.57474 | 0.57474 | 0.0 | 79.15 Neigh | 0.069152 | 0.069152 | 0.069152 | 0.0 | 9.52 Comm | 0.012756 | 0.012756 | 0.012756 | 0.0 | 1.76 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.06 Other | | 0.06904 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 413248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413248 -515.15815 -515.15815 -210.47751 -14.003403 -25.958745 -591.47039 -515.15815 0 413300 -515.15928 -515.15928 25.91751 61.816674 37.414869 -21.479013 -515.15928 0 413400 -515.15931 -515.15931 -4.5644258 3.4072474 -13.80584 -3.2946847 -515.15931 0 413500 -515.15931 -515.15931 0.52725781 0.67868337 -0.38062099 1.283711 -515.15931 0 413600 -515.15931 -515.15931 0.24422789 1.6095244 0.0021112951 -0.87895204 -515.15931 0 413669 -515.15931 -515.15931 0.017655401 -0.011447892 0.027355514 0.037058581 -515.15931 0 Loop time of 1.00345 on 1 procs for 421 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.158145211 -515.159314416 -515.159314416 Force two-norm initial, final = 0.494329 4.21757e-05 Force max component initial, final = 0.46887 2.93772e-05 Final line search alpha, max atom move = 1 2.93772e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81966 | 0.81966 | 0.81966 | 0.0 | 81.68 Neigh | 0.069054 | 0.069054 | 0.069054 | 0.0 | 6.88 Comm | 0.030774 | 0.030774 | 0.030774 | 0.0 | 3.07 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.05 Other | | 0.08339 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 413669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413669 -515.20867 -515.20867 -242.26549 69.808565 -27.625177 -768.97984 -515.20867 0 413700 -515.21052 -515.21052 27.161904 -101.32644 160.19941 22.612746 -515.21052 0 413800 -515.2107 -515.2107 1.9965118 2.4995122 0.25219047 3.2378326 -515.2107 0 413900 -515.2107 -515.2107 -1.4949012 -1.5196406 -2.3043592 -0.66070369 -515.2107 0 414000 -515.2107 -515.2107 -0.85957681 -1.5806594 -0.56690728 -0.43116375 -515.2107 0 414100 -515.2107 -515.2107 -0.36932693 -1.7223066 0.26113998 0.3531858 -515.2107 0 414200 -515.2107 -515.2107 -0.0012325072 -0.0031219931 0.0010200092 -0.0015955378 -515.2107 0 414219 -515.2107 -515.2107 0.0018260526 -0.0052583782 -0.0013095017 0.012046038 -515.2107 0 Loop time of 1.20023 on 1 procs for 550 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.208668286 -515.210698591 -515.210698591 Force two-norm initial, final = 0.645416 1.05769e-05 Force max component initial, final = 0.609477 9.54776e-06 Final line search alpha, max atom move = 1 9.54776e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91062 | 0.91062 | 0.91062 | 0.0 | 75.87 Neigh | 0.12583 | 0.12583 | 0.12583 | 0.0 | 10.48 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 1.50 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.05 Other | | 0.1451 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 414219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414219 -515.27336 -515.27336 -271.88567 141.70814 -27.739577 -929.62558 -515.27336 0 414300 -515.27638 -515.27638 -3.6192834 -7.2183671 26.523376 -30.162859 -515.27638 0 414400 -515.27641 -515.27641 -1.7521124 -4.5643104 -2.0132437 1.3212168 -515.27641 0 414500 -515.27641 -515.27641 0.052802787 0.74362675 -0.21006784 -0.37515055 -515.27641 0 414600 -515.27641 -515.27641 0.0080125269 0.013085415 -0.023803059 0.034755224 -515.27641 0 414700 -515.27641 -515.27641 0.0018152262 0.0015921805 0.0010353734 0.0028181247 -515.27641 0 414800 -515.27641 -515.27641 0.00038792628 0.0010173194 -0.0011170398 0.0012634992 -515.27641 0 414900 -515.27641 -515.27641 4.1768845e-07 9.1293581e-07 -1.8441206e-06 2.1842501e-06 -515.27641 0 414947 -515.27641 -515.27641 -1.0818521e-05 -1.5623036e-05 -6.3865135e-06 -1.0446015e-05 -515.27641 0 Loop time of 0.952241 on 1 procs for 728 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 = -515.273364164 -515.276414465 -515.276414465 Force two-norm initial, final = 0.786105 1.57734e-08 Force max component initial, final = 0.736645 1.2376e-08 Final line search alpha, max atom move = 1 1.2376e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77607 | 0.77607 | 0.77607 | 0.0 | 81.50 Neigh | 0.061373 | 0.061373 | 0.061373 | 0.0 | 6.45 Comm | 0.03623 | 0.03623 | 0.03623 | 0.0 | 3.80 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.08 Other | | 0.07767 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 414947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414947 -515.35087 -515.35087 -295.37673 202.61621 -25.149098 -1063.5973 -515.35087 0 415000 -515.35481 -515.35481 -29.939022 -28.641231 9.3019061 -70.47774 -515.35481 0 415100 -515.35498 -515.35498 -2.0434614 17.449489 -8.1156427 -15.46423 -515.35498 0 415200 -515.35498 -515.35498 0.90021802 -0.48136627 2.3861471 0.79587321 -515.35498 0 415300 -515.35498 -515.35498 0.26195545 0.41430207 1.1707038 -0.79913951 -515.35498 0 415400 -515.35498 -515.35498 -0.010332907 0.081160133 -0.064624148 -0.047534706 -515.35498 0 415488 -515.35498 -515.35498 -0.002650127 0.012981232 -0.0067724467 -0.014159167 -515.35498 0 Loop time of 0.850782 on 1 procs for 541 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 = -515.350867421 -515.354981266 -515.354981266 Force two-norm initial, final = 0.905437 1.65965e-05 Force max component initial, final = 0.842598 1.12181e-05 Final line search alpha, max atom move = 1 1.12181e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65292 | 0.65292 | 0.65292 | 0.0 | 76.74 Neigh | 0.12906 | 0.12906 | 0.12906 | 0.0 | 15.17 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 2.15 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.07 Other | | 0.04978 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415488 -515.4398 -515.4398 -370.44236 140.13754 -53.124035 -1198.3406 -515.4398 0 415500 -515.44392 -515.44392 -9.8026028 -76.271222 59.137473 -12.274059 -515.44392 0 415600 -515.44513 -515.44513 -1.1965887 -2.7067001 16.362138 -17.245204 -515.44513 0 415700 -515.44518 -515.44518 -1.0833543 -2.5181968 -1.3165728 0.58470665 -515.44518 0 415800 -515.44518 -515.44518 0.5994384 0.74856137 0.68004839 0.36970544 -515.44518 0 415900 -515.44518 -515.44518 0.00045083963 0.0022206118 -0.00030945723 -0.00055863563 -515.44518 0 416000 -515.44518 -515.44518 8.971492e-05 0.00034664181 -0.000131633 5.4135947e-05 -515.44518 0 416100 -515.44518 -515.44518 1.6310871e-07 1.1950316e-06 6.9330222e-07 -1.3990077e-06 -515.44518 0 416129 -515.44518 -515.44518 -4.106662e-07 -1.0348594e-08 -8.421277e-07 -3.795223e-07 -515.44518 0 Loop time of 1.59938 on 1 procs for 641 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 = -515.439802251 -515.445180303 -515.445180303 Force two-norm initial, final = 1.01196 7.44457e-10 Force max component initial, final = 0.949087 6.6676e-10 Final line search alpha, max atom move = 1 6.6676e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 76.45 Neigh | 0.1717 | 0.1717 | 0.1717 | 0.0 | 10.74 Comm | 0.073356 | 0.073356 | 0.073356 | 0.0 | 4.59 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.1308 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 180 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 : 416129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416129 -515.53829 -515.53829 -427.58869 125.33352 -106.12946 -1301.9701 -515.53829 0 416200 -515.54443 -515.54443 1.5115731 -17.173668 64.373655 -42.665267 -515.54443 0 416300 -515.54457 -515.54457 -1.1152123 -1.9137761 -0.10386399 -1.3279968 -515.54457 0 416400 -515.54457 -515.54457 -1.4182434 -1.6338414 -0.63679739 -1.9840916 -515.54457 0 416500 -515.54457 -515.54457 0.051872302 0.026720618 -0.32971382 0.45861011 -515.54457 0 416600 -515.54457 -515.54457 0.13521804 0.91380479 -0.058234294 -0.44991637 -515.54457 0 416700 -515.54457 -515.54457 -0.17631505 -0.019471424 0.071978013 -0.58145174 -515.54457 0 416800 -515.54457 -515.54457 -0.5595488 -0.5481834 -1.0243222 -0.10614081 -515.54457 0 416900 -515.54457 -515.54457 -0.023099324 -0.17120352 0.13398709 -0.03208154 -515.54457 0 416987 -515.54457 -515.54457 0.0067869579 0.012203403 -0.00021550046 0.0083729712 -515.54457 0 Loop time of 1.41644 on 1 procs for 858 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 = -515.538292484 -515.544569835 -515.544569835 Force two-norm initial, final = 1.09906 1.20984e-05 Force max component initial, final = 1.03082 9.65723e-06 Final line search alpha, max atom move = 1 9.65723e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1763 | 1.1763 | 1.1763 | 0.0 | 83.05 Neigh | 0.10209 | 0.10209 | 0.10209 | 0.0 | 7.21 Comm | 0.027329 | 0.027329 | 0.027329 | 0.0 | 1.93 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1097 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 87 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 : 416987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416987 -515.64103 -515.64103 -527.47194 77.501443 -103.89098 -1556.0263 -515.64103 0 417000 -515.64708 -515.64708 24.057526 -37.7332 -72.819881 182.72566 -515.64708 0 417100 -515.64855 -515.64855 -9.4729026 -38.820548 36.384549 -25.982709 -515.64855 0 417200 -515.6486 -515.6486 -2.2251919 3.4436603 1.4982233 -11.617459 -515.6486 0 417300 -515.6486 -515.6486 3.7202268 9.0706106 1.0356665 1.0544035 -515.6486 0 417400 -515.64861 -515.64861 -0.69892334 -1.192425 -1.1284175 0.22407247 -515.64861 0 417500 -515.64861 -515.64861 -0.10445012 -0.18297965 -0.034957872 -0.095412823 -515.64861 0 417600 -515.64861 -515.64861 -0.081290111 0.095644655 -0.10039714 -0.23911785 -515.64861 0 417700 -515.64861 -515.64861 0.0063819762 0.068419167 -0.044493094 -0.0047801435 -515.64861 0 417800 -515.64861 -515.64861 -3.3899513e-06 6.2135023e-06 -5.0023106e-06 -1.1381046e-05 -515.64861 0 417841 -515.64861 -515.64861 1.4765336e-06 3.7218674e-06 -1.7225646e-06 2.4302979e-06 -515.64861 0 Loop time of 1.75094 on 1 procs for 854 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 = -515.641025766 -515.648605659 -515.648605659 Force two-norm initial, final = 1.29203 9.06012e-09 Force max component initial, final = 1.23152 2.94406e-09 Final line search alpha, max atom move = 1 2.94406e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4434 | 1.4434 | 1.4434 | 0.0 | 82.44 Neigh | 0.12074 | 0.12074 | 0.12074 | 0.0 | 6.90 Comm | 0.041919 | 0.041919 | 0.041919 | 0.0 | 2.39 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.1437 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417841 -515.7419 -515.7419 -497.11276 69.265892 -77.46675 -1483.1374 -515.7419 0 417900 -515.74819 -515.74819 61.335731 12.004709 182.43975 -10.43726 -515.74819 0 418000 -515.74855 -515.74855 -29.898416 -17.743792 -62.004869 -9.9465881 -515.74855 0 418100 -515.74856 -515.74856 0.19346541 0.149479 0.16422131 0.26669592 -515.74856 0 418200 -515.74856 -515.74856 0.17951862 0.23362856 0.11169366 0.19323364 -515.74856 0 418300 -515.74856 -515.74856 -0.06050309 -0.031203312 -0.057448834 -0.092857123 -515.74856 0 418344 -515.74856 -515.74856 0.0054246947 0.033372031 -0.0082704636 -0.0088274832 -515.74856 0 Loop time of 0.886941 on 1 procs for 503 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 = -515.741901608 -515.748555897 -515.748555897 Force two-norm initial, final = 1.22875 2.89491e-05 Force max component initial, final = 1.17336 2.63881e-05 Final line search alpha, max atom move = 1 2.63881e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74253 | 0.74253 | 0.74253 | 0.0 | 83.72 Neigh | 0.050937 | 0.050937 | 0.050937 | 0.0 | 5.74 Comm | 0.018438 | 0.018438 | 0.018438 | 0.0 | 2.08 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.06 Other | | 0.07437 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 418344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418344 -515.82769 -515.82769 -399.55961 46.332898 -36.859129 -1208.1526 -515.82769 0 418400 -515.83192 -515.83192 -14.930781 32.270036 -42.717063 -34.345315 -515.83192 0 418500 -515.83208 -515.83208 6.3574256 10.260975 -0.11326046 8.9245622 -515.83208 0 418600 -515.83208 -515.83208 -3.1923785 -0.26398491 -7.6024044 -1.7107463 -515.83208 0 418700 -515.83209 -515.83209 -0.094235296 -0.52701977 -0.83417678 1.0784907 -515.83209 0 418800 -515.83209 -515.83209 -0.07513797 -0.04453954 -0.083012546 -0.097861823 -515.83209 0 418900 -515.83209 -515.83209 -0.00026743903 -0.0012758547 0.00049471878 -2.1181159e-05 -515.83209 0 419000 -515.83209 -515.83209 -3.1216898e-07 1.1954188e-05 -1.511065e-05 2.2199551e-06 -515.83209 0 419100 -515.83209 -515.83209 1.8778618e-07 -3.3663806e-07 2.9461391e-07 6.0538269e-07 -515.83209 0 419150 -515.83209 -515.83209 6.4977647e-09 1.7138772e-08 1.1482991e-09 1.2062231e-09 -515.83209 0 Loop time of 1.5129 on 1 procs for 806 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 = -515.82769451 -515.832086081 -515.832086081 Force two-norm initial, final = 1.00069 2.04551e-11 Force max component initial, final = 0.955469 1.35486e-11 Final line search alpha, max atom move = 1 1.35486e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1785 | 1.1785 | 1.1785 | 0.0 | 77.90 Neigh | 0.099573 | 0.099573 | 0.099573 | 0.0 | 6.58 Comm | 0.076855 | 0.076855 | 0.076855 | 0.0 | 5.08 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.06 Other | | 0.1569 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 105 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419150 -515.88527 -515.88527 -263.47009 -7.7008707 17.244806 -799.9542 -515.88527 0 419200 -515.88708 -515.88708 -12.647735 -13.776862 -6.4868813 -17.679461 -515.88708 0 419300 -515.88714 -515.88714 0.045330908 -0.34529654 0.059709583 0.42157968 -515.88714 0 419400 -515.88714 -515.88714 0.36819018 0.3347445 0.54979941 0.22002664 -515.88714 0 419500 -515.88714 -515.88714 0.12501955 0.26083299 -0.025271665 0.13949733 -515.88714 0 419600 -515.88714 -515.88714 0.00050091414 0.0018055745 -0.0013903717 0.0010875396 -515.88714 0 419700 -515.88714 -515.88714 -4.06765e-05 -4.9880623e-05 -4.0610218e-05 -3.1538659e-05 -515.88714 0 419728 -515.88714 -515.88714 7.8410128e-06 5.7670456e-05 -4.5105937e-05 1.0958519e-05 -515.88714 0 Loop time of 1.23904 on 1 procs for 578 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885271434 -515.887143012 -515.887143012 Force two-norm initial, final = 0.661775 5.89405e-08 Force max component initial, final = 0.632471 4.55848e-08 Final line search alpha, max atom move = 1 4.55848e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0114 | 1.0114 | 1.0114 | 0.0 | 81.63 Neigh | 0.05975 | 0.05975 | 0.05975 | 0.0 | 4.82 Comm | 0.039749 | 0.039749 | 0.039749 | 0.0 | 3.21 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.05 Other | | 0.1274 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419728 -515.90499 -515.90499 -97.857668 -82.118432 80.234523 -291.68909 -515.90499 0 419800 -515.9052 -515.9052 -6.5230857 3.3050293 -14.649057 -8.2252291 -515.9052 0 419900 -515.90521 -515.90521 -6.8062812 -5.5514936 -8.863385 -6.003965 -515.90521 0 420000 -515.90521 -515.90521 0.12958111 0.17872578 0.060875398 0.14914215 -515.90521 0 420100 -515.90521 -515.90521 0.023408668 0.058155057 0.0096486731 0.0024222754 -515.90521 0 420200 -515.90521 -515.90521 0.00024432436 0.00043315404 0.00035216654 -5.2347491e-05 -515.90521 0 420260 -515.90521 -515.90521 2.3241107e-05 2.2981544e-05 8.6463669e-06 3.809541e-05 -515.90521 0 Loop time of 0.957468 on 1 procs for 532 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 = -515.904989994 -515.905209941 -515.905209941 Force two-norm initial, final = 0.256198 3.60014e-08 Force max component initial, final = 0.23058 3.01153e-08 Final line search alpha, max atom move = 1 3.01153e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72354 | 0.72354 | 0.72354 | 0.0 | 75.57 Neigh | 0.11138 | 0.11138 | 0.11138 | 0.0 | 11.63 Comm | 0.032156 | 0.032156 | 0.032156 | 0.0 | 3.36 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0094011 | 0.0094011 | 0.0094011 | 0.0 | 0.98 Other | | 0.08088 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 420260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420260 -515.88415 -515.88415 77.29466 -159.1508 142.85747 248.1773 -515.88415 0 420300 -515.88438 -515.88438 -1.0715045 -4.436491 0.67730463 0.54467279 -515.88438 0 420400 -515.88439 -515.88439 -0.48089605 -0.35736152 -1.7851016 0.69977497 -515.88439 0 420500 -515.88439 -515.88439 -0.1033352 -0.37336472 -0.06950826 0.1328674 -515.88439 0 420600 -515.88439 -515.88439 -0.11790407 0.0018569847 -0.18737707 -0.16819213 -515.88439 0 420700 -515.88439 -515.88439 -0.00164288 0.00015137171 -0.003012515 -0.0020674968 -515.88439 0 420724 -515.88439 -515.88439 -0.00062642198 -0.00018440287 -0.0013727366 -0.00032212647 -515.88439 0 Loop time of 0.679327 on 1 procs for 464 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 = -515.884149199 -515.884386103 -515.884386103 Force two-norm initial, final = 0.269488 1.12705e-06 Force max component initial, final = 0.196172 1.08505e-06 Final line search alpha, max atom move = 1 1.08505e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58328 | 0.58328 | 0.58328 | 0.0 | 85.86 Neigh | 0.013083 | 0.013083 | 0.013083 | 0.0 | 1.93 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 1.95 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.07 Other | | 0.06914 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 420724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420724 -515.82902 -515.82902 182.01473 -284.43229 127.50933 702.96716 -515.82902 0 420800 -515.83057 -515.83057 -24.060006 -26.068963 -31.273294 -14.837762 -515.83057 0 420900 -515.8306 -515.8306 0.14900024 -0.25207423 0.46494473 0.23413022 -515.8306 0 421000 -515.8306 -515.8306 0.16821562 0.31098558 0.092452202 0.10120907 -515.8306 0 421100 -515.8306 -515.8306 0.21986286 0.24369861 0.22057879 0.19531118 -515.8306 0 421200 -515.8306 -515.8306 -0.010362866 -0.014864075 -0.0022199837 -0.014004539 -515.8306 0 421300 -515.8306 -515.8306 9.4275829e-05 -0.00029520965 -0.00084550623 0.0014235434 -515.8306 0 421400 -515.8306 -515.8306 6.763873e-05 7.987447e-05 0.00019582577 -7.2784053e-05 -515.8306 0 421500 -515.8306 -515.8306 3.228902e-08 7.2070479e-08 -3.7542573e-08 6.2339155e-08 -515.8306 0 421581 -515.8306 -515.8306 -1.1549144e-08 -1.8349882e-08 -1.1656568e-08 -4.6409807e-09 -515.8306 0 Loop time of 1.60059 on 1 procs for 857 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 = -515.829023889 -515.830598155 -515.830598155 Force two-norm initial, final = 0.637283 2.53655e-11 Force max component initial, final = 0.555687 1.45097e-11 Final line search alpha, max atom move = 1 1.45097e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3415 | 1.3415 | 1.3415 | 0.0 | 83.81 Neigh | 0.081073 | 0.081073 | 0.081073 | 0.0 | 5.07 Comm | 0.042913 | 0.042913 | 0.042913 | 0.0 | 2.68 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.06 Other | | 0.134 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 421581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421581 -515.7511 -515.7511 312.68115 -302.37264 166.2028 1074.2133 -515.7511 0 421600 -515.75412 -515.75412 -48.92877 -132.57662 -53.107252 38.897561 -515.75412 0 421700 -515.75454 -515.75454 -0.087101351 2.1749187 -11.207884 8.7716613 -515.75454 0 421800 -515.75454 -515.75454 -3.4083033 -0.10542331 -2.5936048 -7.5258819 -515.75454 0 421900 -515.75454 -515.75454 -0.12658148 -0.0032724802 -0.088001466 -0.28847048 -515.75454 0 422000 -515.75454 -515.75454 -0.018589017 -0.0079724109 -0.026698185 -0.021096455 -515.75454 0 422055 -515.75454 -515.75454 -0.0003087509 -0.0037290699 -0.00083576644 0.0036385837 -515.75454 0 Loop time of 0.702767 on 1 procs for 474 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 = -515.751098678 -515.754544056 -515.754544056 Force two-norm initial, final = 0.936332 5.08794e-06 Force max component initial, final = 0.849255 2.94933e-06 Final line search alpha, max atom move = 1 2.94933e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56015 | 0.56015 | 0.56015 | 0.0 | 79.71 Neigh | 0.055142 | 0.055142 | 0.055142 | 0.0 | 7.85 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 2.14 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.07 Other | | 0.07183 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 422055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422055 -515.66268 -515.66268 401.68795 -282.09251 188.21266 1298.9437 -515.66268 0 422100 -515.66738 -515.66738 -67.150359 -109.2428 8.3670629 -100.57534 -515.66738 0 422200 -515.66752 -515.66752 0.84954746 1.0684719 0.63558773 0.84458277 -515.66752 0 422300 -515.66752 -515.66752 -0.87313013 -1.211993 -0.56735116 -0.84004629 -515.66752 0 422400 -515.66752 -515.66752 -1.0149509 -1.03471 -0.7452413 -1.2649015 -515.66752 0 422500 -515.66752 -515.66752 0.042972275 -0.27967259 0.35211492 0.056474502 -515.66752 0 422600 -515.66752 -515.66752 -0.016195329 -0.013114718 -0.011278332 -0.024192938 -515.66752 0 422650 -515.66752 -515.66752 0.00042075336 0.00086088479 0.00092593377 -0.00052455849 -515.66752 0 Loop time of 0.863303 on 1 procs for 595 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 = -515.662684773 -515.667522532 -515.667522532 Force two-norm initial, final = 1.11398 1.72424e-06 Force max component initial, final = 1.02713 7.32328e-07 Final line search alpha, max atom move = 1 7.32328e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71595 | 0.71595 | 0.71595 | 0.0 | 82.93 Neigh | 0.037421 | 0.037421 | 0.037421 | 0.0 | 4.33 Comm | 0.036032 | 0.036032 | 0.036032 | 0.0 | 4.17 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.07 Other | | 0.07315 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 422650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422650 -515.57441 -515.57441 449.26354 -228.07113 193.07426 1382.7875 -515.57441 0 422700 -515.57957 -515.57957 -5.3640407 -2.5366898 -10.96633 -2.5891024 -515.57957 0 422800 -515.57974 -515.57974 0.15374548 -0.91142171 1.2198591 0.15279904 -515.57974 0 422900 -515.57974 -515.57974 -0.53293945 -0.34934224 -1.1149949 -0.1344812 -515.57974 0 423000 -515.57974 -515.57974 -0.55631687 -0.45085325 -0.91620644 -0.30189093 -515.57974 0 423100 -515.57974 -515.57974 -0.024853203 -0.038703619 -0.013997204 -0.021858787 -515.57974 0 423200 -515.57974 -515.57974 -6.8790564e-05 -0.00011264428 -4.6922725e-05 -4.6804691e-05 -515.57974 0 423300 -515.57974 -515.57974 -6.0107937e-07 -4.4949705e-07 -5.0432614e-07 -8.4941493e-07 -515.57974 0 423400 -515.57974 -515.57974 3.4951264e-07 4.9432344e-07 2.759806e-07 2.7823388e-07 -515.57974 0 423476 -515.57974 -515.57974 -8.6404805e-09 -2.5554701e-08 -7.9368962e-09 7.5701558e-09 -515.57974 0 Loop time of 1.1989 on 1 procs for 826 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 = -515.574406641 -515.57973632 -515.57973632 Force two-norm initial, final = 1.1732 2.38403e-11 Force max component initial, final = 1.09372 2.02217e-11 Final line search alpha, max atom move = 1 2.02217e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0477 | 1.0477 | 1.0477 | 0.0 | 87.39 Neigh | 0.037455 | 0.037455 | 0.037455 | 0.0 | 3.12 Comm | 0.025425 | 0.025425 | 0.025425 | 0.0 | 2.12 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.07 Other | | 0.08729 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 423476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423476 -515.49414 -515.49414 466.31253 -143.17087 186.76231 1355.3461 -515.49414 0 423500 -515.4986 -515.4986 -49.048214 -60.604865 -41.888769 -44.651007 -515.4986 0 423600 -515.49915 -515.49915 1.7506498 2.7825969 1.0511297 1.4182228 -515.49915 0 423700 -515.49916 -515.49916 0.38955596 0.224038 -1.2258071 2.170437 -515.49916 0 423800 -515.49916 -515.49916 0.12684521 0.038797721 0.17938024 0.16235767 -515.49916 0 423900 -515.49916 -515.49916 9.1375524e-05 -0.0049964973 0.0075272764 -0.0022566526 -515.49916 0 424000 -515.49916 -515.49916 5.074056e-07 1.082975e-05 1.1033171e-06 -1.041085e-05 -515.49916 0 424046 -515.49916 -515.49916 1.050488e-06 4.9432862e-07 7.36846e-07 1.9202893e-06 -515.49916 0 Loop time of 1.10571 on 1 procs for 570 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 = -515.494139783 -515.499155696 -515.499155696 Force two-norm initial, final = 1.13968 3.87463e-09 Force max component initial, final = 1.07234 1.51922e-09 Final line search alpha, max atom move = 1 1.51922e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93709 | 0.93709 | 0.93709 | 0.0 | 84.75 Neigh | 0.04617 | 0.04617 | 0.04617 | 0.0 | 4.18 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 1.61 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.05 Other | | 0.1039 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424046 -515.42673 -515.42673 410.15261 -138.85313 152.4604 1216.8506 -515.42673 0 424100 -515.43058 -515.43058 46.31004 39.254721 70.209987 29.465412 -515.43058 0 424200 -515.43068 -515.43068 1.1861567 -2.2281983 3.041548 2.7451204 -515.43068 0 424300 -515.43068 -515.43068 0.9303633 1.4707249 0.17372711 1.146638 -515.43068 0 424400 -515.43068 -515.43068 -0.50926766 -0.50332144 -0.63261311 -0.39186842 -515.43068 0 424500 -515.43068 -515.43068 0.16535918 0.10393845 0.35753997 0.034599113 -515.43068 0 424600 -515.43068 -515.43068 0.0013232583 0.00017726558 0.0016705932 0.002121916 -515.43068 0 424700 -515.43068 -515.43068 2.1521374e-05 1.7660517e-05 3.2218795e-05 1.4684811e-05 -515.43068 0 424800 -515.43068 -515.43068 -3.9878269e-07 -1.7135462e-06 -1.3368522e-06 1.8540503e-06 -515.43068 0 424802 -515.43068 -515.43068 -4.7187408e-06 -2.4716014e-06 -3.3104744e-06 -8.3741467e-06 -515.43068 0 Loop time of 1.58267 on 1 procs for 756 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 = -515.426727257 -515.430677175 -515.430677175 Force two-norm initial, final = 1.02044 7.67112e-09 Force max component initial, final = 0.96308 6.6273e-09 Final line search alpha, max atom move = 1 6.6273e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 80.21 Neigh | 0.093097 | 0.093097 | 0.093097 | 0.0 | 5.88 Comm | 0.039235 | 0.039235 | 0.039235 | 0.0 | 2.48 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.06 Other | | 0.1798 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424802 -515.37248 -515.37248 347.48717 -109.58569 118.40629 1033.6409 -515.37248 0 424900 -515.37526 -515.37526 4.4225648 -11.135411 9.8039874 14.599118 -515.37526 0 425000 -515.37528 -515.37528 0.15118024 -0.19929349 0.85504178 -0.20220756 -515.37528 0 425100 -515.37528 -515.37528 0.35398117 0.22179884 0.47523113 0.36491355 -515.37528 0 425200 -515.37528 -515.37528 0.56830983 0.063741737 0.85055535 0.7906324 -515.37528 0 425300 -515.37528 -515.37528 0.0036303173 0.018300855 -0.0023680192 -0.0050418837 -515.37528 0 425354 -515.37528 -515.37528 0.0015098133 0.0011817126 0.0032344536 0.0001132736 -515.37528 0 Loop time of 0.639336 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 = -515.372475528 -515.375281131 -515.375281131 Force two-norm initial, final = 0.863014 3.53014e-06 Force max component initial, final = 0.818316 2.56131e-06 Final line search alpha, max atom move = 1 2.56131e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5236 | 0.5236 | 0.5236 | 0.0 | 81.90 Neigh | 0.042284 | 0.042284 | 0.042284 | 0.0 | 6.61 Comm | 0.018891 | 0.018891 | 0.018891 | 0.0 | 2.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.09 Other | | 0.05386 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 425354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425354 -515.33304 -515.33304 304.41864 -13.486798 93.429071 833.31366 -515.33304 0 425400 -515.33474 -515.33474 -5.1584704 -4.2520578 -12.389613 1.1662594 -515.33474 0 425500 -515.33483 -515.33483 36.088009 13.586543 55.403492 39.273991 -515.33483 0 425600 -515.33484 -515.33484 -1.3152879 -3.2566002 -0.27563065 -0.41363291 -515.33484 0 425700 -515.33484 -515.33484 -0.22031771 0.020809887 -0.57591773 -0.10584528 -515.33484 0 425800 -515.33484 -515.33484 -0.0058126755 0.00061856869 -0.013117418 -0.0049391776 -515.33484 0 425868 -515.33484 -515.33484 -0.0025912978 -0.0080172442 -0.0021997439 0.0024430948 -515.33484 0 Loop time of 0.868141 on 1 procs for 514 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 = -515.333042009 -515.334836838 -515.334836838 Force two-norm initial, final = 0.690269 8.7145e-06 Force max component initial, final = 0.659889 6.35021e-06 Final line search alpha, max atom move = 1 6.35021e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73693 | 0.73693 | 0.73693 | 0.0 | 84.89 Neigh | 0.029405 | 0.029405 | 0.029405 | 0.0 | 3.39 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 1.97 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.07 Other | | 0.08403 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 425868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425868 -515.30913 -515.30913 188.40626 46.466597 43.925957 474.82622 -515.30913 0 425900 -515.30977 -515.30977 19.619917 -33.954281 63.932479 28.881553 -515.30977 0 426000 -515.30981 -515.30981 0.050869838 -1.4211001 -0.69939827 2.2731079 -515.30981 0 426100 -515.30981 -515.30981 0.20484845 -0.39599626 0.74052365 0.27001798 -515.30981 0 426200 -515.30981 -515.30981 0.011235909 -0.039888581 -0.021166295 0.094762603 -515.30981 0 426292 -515.30981 -515.30981 0.0033391273 0.0028894067 0.0045135121 0.0026144629 -515.30981 0 Loop time of 0.647359 on 1 procs for 424 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 = -515.309133809 -515.309808582 -515.309808582 Force two-norm initial, final = 0.398103 4.83335e-06 Force max component initial, final = 0.376091 3.57553e-06 Final line search alpha, max atom move = 1 3.57553e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52506 | 0.52506 | 0.52506 | 0.0 | 81.11 Neigh | 0.026211 | 0.026211 | 0.026211 | 0.0 | 4.05 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 2.29 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.07 Other | | 0.08076 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 426292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426292 -515.29819 -515.29819 45.313456 -43.643068 7.26932 172.31412 -515.29819 0 426300 -515.29827 -515.29827 70.876015 -10.13209 97.196882 125.56325 -515.29827 0 426400 -515.29829 -515.29829 -0.093673734 -0.54413925 -0.11951716 0.3826352 -515.29829 0 426500 -515.29829 -515.29829 -0.45206819 -0.35762747 -1.103468 0.10489093 -515.29829 0 426600 -515.29829 -515.29829 -0.082025663 -0.15806615 0.033047945 -0.12105879 -515.29829 0 426700 -515.29829 -515.29829 -0.0066572622 -0.0041373781 -0.0089194975 -0.0069149111 -515.29829 0 426800 -515.29829 -515.29829 -0.00018226028 -0.00011259535 -0.00025415484 -0.00018003065 -515.29829 0 426900 -515.29829 -515.29829 2.2536985e-07 -1.7448401e-07 5.2640326e-08 7.9795322e-07 -515.29829 0 426957 -515.29829 -515.29829 5.9158465e-08 6.3222016e-08 1.1046913e-07 3.7842488e-09 -515.29829 0 Loop time of 0.891106 on 1 procs for 665 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 = -515.298188436 -515.298293459 -515.298293459 Force two-norm initial, final = 0.149167 1.0104e-10 Force max component initial, final = 0.136502 8.7514e-11 Final line search alpha, max atom move = 1 8.7514e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76667 | 0.76667 | 0.76667 | 0.0 | 86.04 Neigh | 0.013275 | 0.013275 | 0.013275 | 0.0 | 1.49 Comm | 0.03774 | 0.03774 | 0.03774 | 0.0 | 4.24 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.08 Other | | 0.07258 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 426957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426957 -515.29949 -515.29949 -13.059879 14.865034 -14.983816 -39.060856 -515.29949 0 427000 -515.29949 -515.29949 0.33637968 0.97270853 1.2932922 -1.2568617 -515.29949 0 427100 -515.29949 -515.29949 0.033288056 0.07494218 0.0081537005 0.016768287 -515.29949 0 427200 -515.29949 -515.29949 0.0074768395 0.0055509143 0.0034075007 0.013472103 -515.29949 0 427300 -515.29949 -515.29949 0.001359563 0.0019649989 -2.1862992e-06 0.0021158764 -515.29949 0 427400 -515.29949 -515.29949 -1.8450488e-07 -1.096059e-07 -4.941589e-06 4.4976803e-06 -515.29949 0 427428 -515.29949 -515.29949 -8.8575443e-09 -3.2274632e-08 3.346906e-08 -2.7767061e-08 -515.29949 0 Loop time of 0.814416 on 1 procs for 471 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 = -515.299491138 -515.299494815 -515.299494815 Force two-norm initial, final = 0.0360595 3.68224e-10 Force max component initial, final = 0.0309441 7.32837e-11 Final line search alpha, max atom move = 1 7.32837e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72031 | 0.72031 | 0.72031 | 0.0 | 88.44 Neigh | 0.003237 | 0.003237 | 0.003237 | 0.0 | 0.40 Comm | 0.013457 | 0.013457 | 0.013457 | 0.0 | 1.65 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.06 Other | | 0.07682 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 427428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427428 -515.31322 -515.31322 -70.705509 70.143736 -36.714792 -245.54547 -515.31322 0 427500 -515.31341 -515.31341 -8.0759721 -7.9762573 -1.9342069 -14.317452 -515.31341 0 427600 -515.31341 -515.31341 -1.2300131 -3.2257645 1.0760956 -1.5403703 -515.31341 0 427700 -515.31341 -515.31341 0.3866007 0.29239048 0.35443287 0.51297876 -515.31341 0 427800 -515.31341 -515.31341 -0.13906333 -0.092504156 -0.27095992 -0.053725929 -515.31341 0 427900 -515.31341 -515.31341 -0.00082441617 -0.0027557509 9.0696479e-06 0.00027343272 -515.31341 0 427919 -515.31341 -515.31341 0.0039250885 0.0054006236 0.0032382671 0.0031363748 -515.31341 0 Loop time of 0.842429 on 1 procs for 491 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 = -515.313218595 -515.31341379 -515.31341379 Force two-norm initial, final = 0.214038 5.62788e-06 Force max component initial, final = 0.19452 4.27797e-06 Final line search alpha, max atom move = 1 4.27797e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70039 | 0.70039 | 0.70039 | 0.0 | 83.14 Neigh | 0.022618 | 0.022618 | 0.022618 | 0.0 | 2.68 Comm | 0.015162 | 0.015162 | 0.015162 | 0.0 | 1.80 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.06 Other | | 0.1036 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427919 -515.34083 -515.34083 -199.51174 -44.104805 -61.926313 -492.5041 -515.34083 0 428000 -515.34163 -515.34163 -4.0570301 -8.5985642 -3.2773977 -0.29512855 -515.34163 0 428100 -515.34164 -515.34164 -0.035986435 -0.077090612 -0.11457746 0.083708765 -515.34164 0 428200 -515.34164 -515.34164 0.034290638 0.020695357 0.18791856 -0.105742 -515.34164 0 428300 -515.34164 -515.34164 8.3263613e-05 -0.01000126 0.0049489484 0.0053021026 -515.34164 0 428400 -515.34164 -515.34164 9.0350384e-06 3.4510445e-05 -4.4407988e-06 -2.9645311e-06 -515.34164 0 428401 -515.34164 -515.34164 -8.7284491e-05 -5.4530215e-05 -0.00013184781 -7.5475449e-05 -515.34164 0 Loop time of 0.893032 on 1 procs for 482 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 = -515.340826308 -515.34163548 -515.34163548 Force two-norm initial, final = 0.41554 1.30309e-07 Force max component initial, final = 0.390135 1.04426e-07 Final line search alpha, max atom move = 1 1.04426e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71881 | 0.71881 | 0.71881 | 0.0 | 80.49 Neigh | 0.051933 | 0.051933 | 0.051933 | 0.0 | 5.82 Comm | 0.015534 | 0.015534 | 0.015534 | 0.0 | 1.74 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.06 Other | | 0.1061 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 428401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428401 -515.38333 -515.38333 -231.10399 52.196592 -80.331562 -665.17701 -515.38333 0 428500 -515.38484 -515.38484 -14.229981 -5.3053026 -4.6047028 -32.779936 -515.38484 0 428600 -515.38485 -515.38485 -0.09424012 -0.02948027 2.1810299 -2.4342699 -515.38485 0 428700 -515.38485 -515.38485 0.53376909 0.87325135 0.64052213 0.087533785 -515.38485 0 428800 -515.38485 -515.38485 0.023511929 0.074531677 -0.010309437 0.0063135459 -515.38485 0 428900 -515.38485 -515.38485 0.047146306 -0.021660062 0.050323549 0.11277543 -515.38485 0 428936 -515.38485 -515.38485 0.0038126714 -0.00069635976 0.0087255529 0.0034088212 -515.38485 0 Loop time of 0.998408 on 1 procs for 535 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 = -515.383330178 -515.384849754 -515.384849754 Force two-norm initial, final = 0.561273 8.62473e-06 Force max component initial, final = 0.526836 6.90956e-06 Final line search alpha, max atom move = 1 6.90956e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80801 | 0.80801 | 0.80801 | 0.0 | 80.93 Neigh | 0.032177 | 0.032177 | 0.032177 | 0.0 | 3.22 Comm | 0.031241 | 0.031241 | 0.031241 | 0.0 | 3.13 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.05 Other | | 0.1264 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428936 -515.4392 -515.4392 -258.91494 136.34712 -97.31399 -815.77795 -515.4392 0 429000 -515.44148 -515.44148 3.6593515 -8.241145 10.949255 8.2699443 -515.44148 0 429100 -515.44155 -515.44155 1.7489775 2.2594157 0.35622307 2.6312938 -515.44155 0 429200 -515.44155 -515.44155 0.17480443 0.041455213 0.14775513 0.33520295 -515.44155 0 429300 -515.44155 -515.44155 -0.029185499 -0.029893724 -0.28210511 0.22444234 -515.44155 0 429400 -515.44155 -515.44155 -0.018092816 -0.021990079 0.0019843165 -0.034272684 -515.44155 0 429500 -515.44155 -515.44155 -1.4747996e-05 -0.0001194377 -0.00012773313 0.00020292684 -515.44155 0 429600 -515.44155 -515.44155 -2.2086241e-06 -9.4407541e-07 -2.9298481e-06 -2.7519488e-06 -515.44155 0 429649 -515.44155 -515.44155 -2.5449322e-09 -2.2905786e-10 -1.1153081e-08 3.7473427e-09 -515.44155 0 Loop time of 0.790124 on 1 procs for 713 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 = -515.439196082 -515.441549428 -515.441549428 Force two-norm initial, final = 0.695703 2.2589e-11 Force max component initial, final = 0.645994 8.83007e-12 Final line search alpha, max atom move = 1 8.83007e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66616 | 0.66616 | 0.66616 | 0.0 | 84.31 Neigh | 0.022674 | 0.022674 | 0.022674 | 0.0 | 2.87 Comm | 0.029034 | 0.029034 | 0.029034 | 0.0 | 3.67 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.08 Other | | 0.07142 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 49 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 : 429649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429649 -515.50662 -515.50662 -316.63958 134.79003 -128.1312 -956.57756 -515.50662 0 429700 -515.50985 -515.50985 23.03171 14.764026 64.899069 -10.567966 -515.50985 0 429800 -515.50996 -515.50996 0.2789309 0.47937633 2.162405 -1.8049886 -515.50996 0 429900 -515.50996 -515.50996 -0.81061734 -1.3227069 -0.81069463 -0.29845048 -515.50996 0 430000 -515.50996 -515.50996 -0.77760469 -0.6207739 -0.63840248 -1.0736377 -515.50996 0 430100 -515.50996 -515.50996 0.047833887 0.048403547 0.18062661 -0.085528491 -515.50996 0 430200 -515.50996 -515.50996 0.30138747 0.44628846 0.366316 0.091557961 -515.50996 0 430300 -515.50996 -515.50996 0.021406088 0.026685158 0.022027131 0.015505974 -515.50996 0 430400 -515.50996 -515.50996 -0.0067625414 -0.027150738 -0.027897707 0.034760821 -515.50996 0 430500 -515.50996 -515.50996 3.358589e-06 -1.6380517e-05 2.3674957e-05 2.7813268e-06 -515.50996 0 430600 -515.50996 -515.50996 3.448165e-08 2.8113774e-09 -5.3668406e-08 1.5430198e-07 -515.50996 0 430603 -515.50996 -515.50996 -5.1624753e-09 -2.7516547e-08 1.5215351e-08 -3.1862302e-09 -515.50996 0 Loop time of 1.19736 on 1 procs for 954 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.506615531 -515.509956634 -515.509956634 Force two-norm initial, final = 0.81523 3.80183e-11 Force max component initial, final = 0.757327 2.17776e-11 Final line search alpha, max atom move = 1 2.17776e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 83.73 Neigh | 0.036617 | 0.036617 | 0.036617 | 0.0 | 3.06 Comm | 0.046658 | 0.046658 | 0.046658 | 0.0 | 3.90 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.08 Other | | 0.1105 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 430603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430603 -515.58473 -515.58473 -345.66585 152.96203 -150.09174 -1039.8678 -515.58473 0 430700 -515.58876 -515.58876 8.1268751 5.8561238 12.318529 6.2059723 -515.58876 0 430800 -515.58879 -515.58879 -0.19444283 -0.3406134 -0.45922194 0.21650684 -515.58879 0 430900 -515.58879 -515.58879 0.24396356 0.26430989 -0.14260607 0.61018686 -515.58879 0 431000 -515.58879 -515.58879 -0.02267289 -0.036059442 -0.0080089704 -0.023950259 -515.58879 0 431081 -515.58879 -515.58879 1.0429048e-05 0.00035280825 -0.00037146594 4.9944825e-05 -515.58879 0 Loop time of 0.521854 on 1 procs for 478 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 = -515.584725237 -515.58879456 -515.58879456 Force two-norm initial, final = 0.889534 4.33103e-07 Force max component initial, final = 0.823053 2.93942e-07 Final line search alpha, max atom move = 1 2.93942e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4125 | 0.4125 | 0.4125 | 0.0 | 79.05 Neigh | 0.042593 | 0.042593 | 0.042593 | 0.0 | 8.16 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 2.84 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.09 Other | | 0.05141 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 431081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431081 -515.66834 -515.66834 -314.80382 231.42423 -149.8192 -1026.0165 -515.66834 0 431100 -515.67181 -515.67181 -23.326164 126.84894 -151.46555 -45.36188 -515.67181 0 431200 -515.67244 -515.67244 -47.649998 -59.646739 2.2554519 -85.558707 -515.67244 0 431300 -515.67248 -515.67248 1.4464533 6.4687901 3.4971769 -5.6266071 -515.67248 0 431400 -515.67248 -515.67248 -1.276874 -1.5380926 1.1194142 -3.4119437 -515.67248 0 431500 -515.67248 -515.67248 -0.0026751648 0.011431896 -0.025528848 0.0060714574 -515.67248 0 431580 -515.67248 -515.67248 -0.0005285003 -0.0027171297 0.0026066336 -0.0014750048 -515.67248 0 Loop time of 0.610704 on 1 procs for 499 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 = -515.668342888 -515.672479223 -515.672479223 Force two-norm initial, final = 0.891178 5.1868e-06 Force max component initial, final = 0.81186 2.14912e-06 Final line search alpha, max atom move = 1 2.14912e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47303 | 0.47303 | 0.47303 | 0.0 | 77.46 Neigh | 0.053909 | 0.053909 | 0.053909 | 0.0 | 8.83 Comm | 0.017213 | 0.017213 | 0.017213 | 0.0 | 2.82 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.08 Other | | 0.06596 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 113 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 : 431580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431580 -515.75035 -515.75035 -339.15555 236.35261 -145.41724 -1108.402 -515.75035 0 431600 -515.75406 -515.75406 -45.73861 -75.423272 176.32411 -238.11667 -515.75406 0 431700 -515.75469 -515.75469 -11.974793 -6.9326461 -10.920269 -18.071463 -515.75469 0 431800 -515.75472 -515.75472 3.2727745 2.0903278 6.2769509 1.4510448 -515.75472 0 431900 -515.75472 -515.75472 -0.60256975 -0.57658583 -0.7440611 -0.48706233 -515.75472 0 432000 -515.75472 -515.75472 0.016586753 0.018038824 0.048887904 -0.01716647 -515.75472 0 432088 -515.75472 -515.75472 0.0027041547 0.0009103226 0.0037242706 0.0034778709 -515.75472 0 Loop time of 1.12183 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 = -515.750346898 -515.754717256 -515.754717256 Force two-norm initial, final = 0.948414 6.27439e-06 Force max component initial, final = 0.876823 2.94544e-06 Final line search alpha, max atom move = 1 2.94544e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93629 | 0.93629 | 0.93629 | 0.0 | 83.46 Neigh | 0.08313 | 0.08313 | 0.08313 | 0.0 | 7.41 Comm | 0.034779 | 0.034779 | 0.034779 | 0.0 | 3.10 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.05 Other | | 0.06702 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 432088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432088 -515.8237 -515.8237 -278.19274 253.0354 -126.05361 -961.56002 -515.8237 0 432100 -515.82599 -515.82599 -21.578081 -119.53306 2.8636539 51.935159 -515.82599 0 432200 -515.82664 -515.82664 -1.8259034 40.679257 -26.480024 -19.676943 -515.82664 0 432300 -515.82668 -515.82668 1.8074238 1.8281014 3.2459445 0.34822544 -515.82668 0 432400 -515.82668 -515.82668 -0.42597841 0.47355867 -1.9431685 0.19167455 -515.82668 0 432500 -515.82668 -515.82668 -0.017301573 -0.1877719 -0.0055790889 0.14144627 -515.82668 0 432600 -515.82668 -515.82668 0.017588623 0.023395694 0.019148766 0.010221408 -515.82668 0 432683 -515.82668 -515.82668 -0.0003500884 -7.2960401e-05 -0.00079107506 -0.00018622974 -515.82668 0 Loop time of 1.36684 on 1 procs for 595 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.823702212 -515.826680734 -515.826680734 Force two-norm initial, final = 0.828614 6.6215e-07 Force max component initial, final = 0.760439 6.25521e-07 Final line search alpha, max atom move = 1 6.25521e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0924 | 1.0924 | 1.0924 | 0.0 | 79.92 Neigh | 0.098138 | 0.098138 | 0.098138 | 0.0 | 7.18 Comm | 0.051642 | 0.051642 | 0.051642 | 0.0 | 3.78 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.05 Other | | 0.1239 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 97 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 : 432683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432683 -515.87474 -515.87474 -213.84452 192.64895 -121.58972 -712.59278 -515.87474 0 432700 -515.87593 -515.87593 15.123647 24.426121 37.306345 -16.361524 -515.87593 0 432800 -515.87617 -515.87617 10.088018 25.948437 5.0530471 -0.73743052 -515.87617 0 432900 -515.87618 -515.87618 0.48572377 1.116894 -0.42271507 0.76299235 -515.87618 0 433000 -515.87618 -515.87618 0.286296 0.25651603 0.68414328 -0.081771305 -515.87618 0 433100 -515.87618 -515.87618 -0.0053533907 -0.020214693 0.004428458 -0.00027393731 -515.87618 0 433200 -515.87618 -515.87618 0.037631959 0.11849123 -0.013714215 0.008118864 -515.87618 0 433218 -515.87618 -515.87618 0.010650331 0.030364491 0.081165115 -0.079578612 -515.87618 0 Loop time of 1.15016 on 1 procs for 535 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 = -515.874740922 -515.876175333 -515.876175333 Force two-norm initial, final = 0.613776 9.50043e-05 Force max component initial, final = 0.563429 6.41695e-05 Final line search alpha, max atom move = 1 6.41695e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90857 | 0.90857 | 0.90857 | 0.0 | 79.00 Neigh | 0.096506 | 0.096506 | 0.096506 | 0.0 | 8.39 Comm | 0.032554 | 0.032554 | 0.032554 | 0.0 | 2.83 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.05 Other | | 0.1119 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 433218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433218 -515.89193 -515.89193 -89.069989 103.6682 -117.66902 -253.20915 -515.89193 0 433300 -515.89208 -515.89208 -2.5713101 -9.9969587 0.99459883 1.2884295 -515.89208 0 433400 -515.89208 -515.89208 -0.7203047 -1.5235374 0.43552811 -1.0729048 -515.89208 0 433500 -515.89208 -515.89208 -0.0071183098 0.024783812 -0.012479789 -0.033658952 -515.89208 0 433600 -515.89208 -515.89208 0.01537277 -0.0087797335 0.035611318 0.019286727 -515.89208 0 433700 -515.89208 -515.89208 4.0822521e-05 0.00048290343 2.763798e-06 -0.00036319966 -515.89208 0 433797 -515.89208 -515.89208 -5.2998589e-09 -2.3528759e-07 5.8559109e-07 -3.6620308e-07 -515.89208 0 Loop time of 1.17181 on 1 procs for 579 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891933575 -515.892082506 -515.892082506 Force two-norm initial, final = 0.240432 1.08478e-09 Force max component initial, final = 0.200177 4.62942e-10 Final line search alpha, max atom move = 1 4.62942e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94503 | 0.94503 | 0.94503 | 0.0 | 80.65 Neigh | 0.02427 | 0.02427 | 0.02427 | 0.0 | 2.07 Comm | 0.063263 | 0.063263 | 0.063263 | 0.0 | 5.40 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.1386 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 433797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433797 -515.86927 -515.86927 88.350478 32.867433 -59.005166 291.18917 -515.86927 0 433800 -515.86937 -515.86937 144.1057 -115.24839 26.717946 520.84753 -515.86937 0 433900 -515.8696 -515.8696 -0.35416385 -1.4053542 2.0898625 -1.7469999 -515.8696 0 434000 -515.8696 -515.8696 -0.62101913 -0.647235 -0.42246371 -0.79335868 -515.8696 0 434044 -515.8696 -515.8696 0.0071978939 0.0048578081 -0.044753435 0.061489308 -515.8696 0 Loop time of 0.562833 on 1 procs for 247 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869266259 -515.869601337 -515.869601337 Force two-norm initial, final = 0.253462 8.46674e-05 Force max component initial, final = 0.230189 4.86064e-05 Final line search alpha, max atom move = 1 4.86064e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48297 | 0.48297 | 0.48297 | 0.0 | 85.81 Neigh | 0.029591 | 0.029591 | 0.029591 | 0.0 | 5.26 Comm | 0.0085673 | 0.0085673 | 0.0085673 | 0.0 | 1.52 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.05 Other | | 0.04135 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 434044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434044 -515.80938 -515.80938 258.94806 -44.417006 3.0831152 818.17806 -515.80938 0 434100 -515.8115 -515.8115 -2.0066493 -10.363956 -4.7652988 9.1093074 -515.8115 0 434200 -515.81155 -515.81155 -1.0392947 -1.9041452 -0.82951384 -0.38422499 -515.81155 0 434300 -515.81155 -515.81155 -0.48559155 -0.67720134 -0.091454686 -0.68811864 -515.81155 0 434400 -515.81155 -515.81155 -0.11039614 -1.6331057 1.6136261 -0.31170875 -515.81155 0 434500 -515.81155 -515.81155 0.0063091242 -0.011925142 0.037554265 -0.0067017502 -515.81155 0 434600 -515.81155 -515.81155 -0.000137936 -0.0015693729 0.00066466417 0.00049090071 -515.81155 0 434643 -515.81155 -515.81155 -6.8986313e-05 3.6794348e-05 0.0001461382 -0.00038989149 -515.81155 0 Loop time of 1.21156 on 1 procs for 599 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 = -515.809384198 -515.811545488 -515.811545488 Force two-norm initial, final = 0.686315 3.56244e-07 Force max component initial, final = 0.646819 3.08204e-07 Final line search alpha, max atom move = 1 3.08204e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 83.18 Neigh | 0.056352 | 0.056352 | 0.056352 | 0.0 | 4.65 Comm | 0.019097 | 0.019097 | 0.019097 | 0.0 | 1.58 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.05 Other | | 0.1276 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 434643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434643 -515.72205 -515.72205 399.33685 -108.57569 58.623425 1247.9628 -515.72205 0 434700 -515.72665 -515.72665 12.018719 -1.3477243 24.00238 13.401502 -515.72665 0 434800 -515.72675 -515.72675 -2.3527068 1.7190952 -0.45937303 -8.3178425 -515.72675 0 434900 -515.72675 -515.72675 -3.69455 -8.1074317 -10.841535 7.8653167 -515.72675 0 435000 -515.72675 -515.72675 0.47791878 -0.043942943 1.6426409 -0.16494166 -515.72675 0 435100 -515.72675 -515.72675 -0.38465431 -0.46450071 -0.32513495 -0.36432726 -515.72675 0 435177 -515.72675 -515.72675 -0.034683951 -0.038754172 -0.029350406 -0.035947274 -515.72675 0 Loop time of 0.650303 on 1 procs for 534 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 = -515.722045932 -515.726754657 -515.726754657 Force two-norm initial, final = 1.04648 4.79467e-05 Force max component initial, final = 0.986754 3.06553e-05 Final line search alpha, max atom move = 1 3.06553e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5345 | 0.5345 | 0.5345 | 0.0 | 82.19 Neigh | 0.037036 | 0.037036 | 0.037036 | 0.0 | 5.70 Comm | 0.016721 | 0.016721 | 0.016721 | 0.0 | 2.57 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.08 Other | | 0.06144 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 435177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435177 -515.61998 -515.61998 478.32999 -150.24468 93.70153 1491.5331 -515.61998 0 435200 -515.62607 -515.62607 215.70411 106.24781 -185.32527 726.1898 -515.62607 0 435300 -515.62673 -515.62673 -57.117169 -77.978908 -50.769151 -42.603449 -515.62673 0 435400 -515.62676 -515.62676 -0.4335061 -0.34210081 -0.34300325 -0.61541425 -515.62676 0 435500 -515.62676 -515.62676 -0.52704299 -0.54026788 -0.97706632 -0.063794768 -515.62676 0 435600 -515.62676 -515.62676 -0.35439945 -0.40882857 0.27057383 -0.92494363 -515.62676 0 435700 -515.62676 -515.62676 -0.071870506 -0.1393499 0.077098571 -0.15336019 -515.62676 0 435800 -515.62676 -515.62676 -0.021628541 -0.01673328 -0.02545858 -0.022693765 -515.62676 0 435900 -515.62676 -515.62676 0.023316591 0.032337254 0.037670565 -5.8044882e-05 -515.62676 0 436000 -515.62676 -515.62676 0.00017006328 0.00022532952 8.3368255e-05 0.00020149207 -515.62676 0 436038 -515.62676 -515.62676 4.2482838e-05 3.8057982e-05 4.6396114e-05 4.2994418e-05 -515.62676 0 Loop time of 1.52026 on 1 procs for 861 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 = -515.619984554 -515.626762744 -515.626762744 Force two-norm initial, final = 1.25321 5.84705e-08 Force max component initial, final = 1.17965 3.67052e-08 Final line search alpha, max atom move = 1 3.67052e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.225 | 1.225 | 1.225 | 0.0 | 80.58 Neigh | 0.11019 | 0.11019 | 0.11019 | 0.0 | 7.25 Comm | 0.057932 | 0.057932 | 0.057932 | 0.0 | 3.81 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.06 Other | | 0.1259 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 436038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436038 -515.5149 -515.5149 521.34673 -154.04464 117.75796 1600.3269 -515.5149 0 436100 -515.52254 -515.52254 -30.807329 -18.293286 -107.19011 33.061411 -515.52254 0 436200 -515.52264 -515.52264 1.5291 2.0277322 1.6470978 0.91247001 -515.52264 0 436300 -515.52264 -515.52264 -0.60046941 -0.57038732 -0.62039743 -0.6106235 -515.52264 0 436400 -515.52264 -515.52264 -0.006680909 0.064348924 -0.060826112 -0.023565539 -515.52264 0 436500 -515.52264 -515.52264 -9.0894943e-06 -7.5159595e-05 6.2191996e-05 -1.4300884e-05 -515.52264 0 436600 -515.52264 -515.52264 5.3492778e-08 8.8747988e-08 2.905737e-08 4.2672977e-08 -515.52264 0 436700 -515.52264 -515.52264 1.460276e-08 1.8559435e-08 1.0484604e-08 1.4764242e-08 -515.52264 0 436749 -515.52264 -515.52264 -9.8892809e-09 -1.2841841e-09 -1.9825247e-08 -8.5584115e-09 -515.52264 0 Loop time of 1.40684 on 1 procs for 711 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 = -515.514902692 -515.52264106 -515.52264106 Force two-norm initial, final = 1.34397 1.86341e-11 Force max component initial, final = 1.26612 1.56902e-11 Final line search alpha, max atom move = 1 1.56902e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1906 | 1.1906 | 1.1906 | 0.0 | 84.63 Neigh | 0.063457 | 0.063457 | 0.063457 | 0.0 | 4.51 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 1.72 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.06 Other | | 0.1275 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 69 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436749 -515.47608 -515.47608 261.15777 64.111886 -65.848608 785.21004 -515.47608 0 436800 -515.47776 -515.47776 1.6213391 15.557705 -7.5531262 -3.1405613 -515.47776 0 436900 -515.47781 -515.47781 6.9142302 4.0785379 8.7338897 7.930263 -515.47781 0 437000 -515.47781 -515.47781 -0.95022369 -1.7203858 -0.09521837 -1.0350669 -515.47781 0 437100 -515.47781 -515.47781 -0.57258452 -0.74519367 -0.58127571 -0.39128418 -515.47781 0 437200 -515.47781 -515.47781 -0.038992336 -0.04584021 -0.013687865 -0.057448933 -515.47781 0 437250 -515.47781 -515.47781 -0.0028091701 -0.0014126005 -0.003850198 -0.0031647117 -515.47781 0 Loop time of 1.18463 on 1 procs for 501 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 = -515.476079142 -515.477812582 -515.477812582 Force two-norm initial, final = 0.65309 7.00774e-06 Force max component initial, final = 0.621463 3.04802e-06 Final line search alpha, max atom move = 1 3.04802e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96649 | 0.96649 | 0.96649 | 0.0 | 81.59 Neigh | 0.09871 | 0.09871 | 0.09871 | 0.0 | 8.33 Comm | 0.03469 | 0.03469 | 0.03469 | 0.0 | 2.93 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.05 Other | | 0.08405 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437250 -515.37016 -515.37016 545.89618 -96.430417 110.27521 1623.8438 -515.37016 0 437300 -515.37798 -515.37798 -57.052253 -70.673331 -64.702978 -35.780449 -515.37798 0 437400 -515.37821 -515.37821 -0.18784224 4.1193291 1.6841643 -6.3670201 -515.37821 0 437500 -515.37822 -515.37822 0.061390096 0.018272593 -0.0049757221 0.17087342 -515.37822 0 437600 -515.37822 -515.37822 -0.046713936 -0.0044543448 -0.41280968 0.27712222 -515.37822 0 437700 -515.37822 -515.37822 0.00031770628 0.0064781106 -0.011388329 0.0058633369 -515.37822 0 437800 -515.37822 -515.37822 8.3015175e-07 3.1168436e-06 -3.0078733e-06 2.3814849e-06 -515.37822 0 437880 -515.37822 -515.37822 6.861026e-07 5.7675936e-07 3.9545369e-07 1.0860948e-06 -515.37822 0 Loop time of 1.31841 on 1 procs for 630 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 = -515.370164542 -515.378218544 -515.378218544 Force two-norm initial, final = 1.35906 1.02396e-09 Force max component initial, final = 1.28547 8.59709e-10 Final line search alpha, max atom move = 1 8.59709e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 86.42 Neigh | 0.051594 | 0.051594 | 0.051594 | 0.0 | 3.91 Comm | 0.02417 | 0.02417 | 0.02417 | 0.0 | 1.83 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Other | | 0.1023 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 437880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437880 -515.28401 -515.28401 415.62865 -166.00065 34.562226 1378.3244 -515.28401 0 437900 -515.28915 -515.28915 -155.7453 146.39317 -492.86337 -120.76569 -515.28915 0 438000 -515.28981 -515.28981 -46.407396 -39.432671 -53.022519 -46.766999 -515.28981 0 438100 -515.28983 -515.28983 -0.69677315 -1.0365537 1.7115338 -2.7652995 -515.28983 0 438200 -515.28983 -515.28983 0.38262686 0.72764922 0.79495805 -0.37472669 -515.28983 0 438300 -515.28983 -515.28983 0.049899633 0.025116271 0.24184685 -0.11726422 -515.28983 0 438357 -515.28983 -515.28983 0.0088046783 0.010503461 0.0073741365 0.0085364375 -515.28983 0 Loop time of 1.21896 on 1 procs for 477 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 = -515.284006419 -515.289834902 -515.289834902 Force two-norm initial, final = 1.16016 1.58356e-05 Force max component initial, final = 1.09158 8.32187e-06 Final line search alpha, max atom move = 1 8.32187e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97026 | 0.97026 | 0.97026 | 0.0 | 79.60 Neigh | 0.12977 | 0.12977 | 0.12977 | 0.0 | 10.65 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 1.57 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.05 Other | | 0.09909 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 438357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438357 -515.20912 -515.20912 327.34902 -181.38534 -8.6259592 1172.0584 -515.20912 0 438400 -515.21314 -515.21314 72.72849 24.700291 135.98385 57.501334 -515.21314 0 438500 -515.21336 -515.21336 0.20804508 8.7701009 -0.33208578 -7.8138799 -515.21336 0 438600 -515.21336 -515.21336 -0.57495003 -1.2704412 -0.12780365 -0.32660525 -515.21336 0 438700 -515.21336 -515.21336 -0.057691597 -0.040121131 -0.049760347 -0.083193314 -515.21336 0 438800 -515.21336 -515.21336 0.0089428692 0.045589174 -0.028402579 0.0096420124 -515.21336 0 438900 -515.21336 -515.21336 0.00024821675 -0.00068252518 0.0019520728 -0.00052489737 -515.21336 0 439000 -515.21336 -515.21336 2.1509878e-06 8.0193895e-06 4.9289488e-06 -6.4953749e-06 -515.21336 0 439024 -515.21336 -515.21336 3.0537485e-06 -1.3118759e-06 2.970966e-06 7.5021555e-06 -515.21336 0 Loop time of 1.06044 on 1 procs for 667 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 = -515.209115155 -515.213361173 -515.213361173 Force two-norm initial, final = 0.990565 9.57093e-09 Force max component initial, final = 0.928528 5.94287e-09 Final line search alpha, max atom move = 1 5.94287e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87977 | 0.87977 | 0.87977 | 0.0 | 82.96 Neigh | 0.033492 | 0.033492 | 0.033492 | 0.0 | 3.16 Comm | 0.024013 | 0.024013 | 0.024013 | 0.0 | 2.26 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.07 Other | | 0.1223 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439024 -515.14763 -515.14763 285.0639 -116.12319 -6.0351447 977.35003 -515.14763 0 439100 -515.15054 -515.15054 7.1509605 -18.860379 31.346116 8.967145 -515.15054 0 439200 -515.1506 -515.1506 -2.216845 -1.7358113 -5.9505648 1.0358411 -515.1506 0 439300 -515.1506 -515.1506 -0.88762327 0.93232587 -1.5082886 -2.0869071 -515.1506 0 439400 -515.1506 -515.1506 -0.99487258 -1.6234814 -0.99030693 -0.37082939 -515.1506 0 439500 -515.1506 -515.1506 -0.01079681 -0.033409247 0.0013759217 -0.00035710532 -515.1506 0 439502 -515.1506 -515.1506 -0.0013720417 0.00095358242 -0.0013283884 -0.0037413191 -515.1506 0 Loop time of 1.04334 on 1 procs for 478 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 = -515.14763165 -515.150600472 -515.150600472 Force two-norm initial, final = 0.822307 6.58658e-06 Force max component initial, final = 0.774487 2.96459e-06 Final line search alpha, max atom move = 1 2.96459e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82118 | 0.82118 | 0.82118 | 0.0 | 78.71 Neigh | 0.11108 | 0.11108 | 0.11108 | 0.0 | 10.65 Comm | 0.042989 | 0.042989 | 0.042989 | 0.0 | 4.12 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.05 Other | | 0.06741 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 439502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439502 -515.10075 -515.10075 243.12365 -38.677476 -4.5690791 772.6175 -515.10075 0 439600 -515.10261 -515.10261 3.7829699 7.0256336 2.0648143 2.2584619 -515.10261 0 439700 -515.10262 -515.10262 1.1233331 1.5467182 0.44286979 1.3804112 -515.10262 0 439800 -515.10262 -515.10262 -1.5160822 -3.3260677 -0.71190872 -0.51027008 -515.10262 0 439900 -515.10262 -515.10262 -0.007822403 -0.0056469228 -0.0020201782 -0.015800108 -515.10262 0 439982 -515.10262 -515.10262 0.00066418558 -0.00030952705 -0.005709317 0.0080114008 -515.10262 0 Loop time of 0.949767 on 1 procs for 480 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 = -515.100750432 -515.102615534 -515.102615534 Force two-norm initial, final = 0.646419 8.28788e-06 Force max component initial, final = 0.612396 6.34987e-06 Final line search alpha, max atom move = 1 6.34987e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80466 | 0.80466 | 0.80466 | 0.0 | 84.72 Neigh | 0.042732 | 0.042732 | 0.042732 | 0.0 | 4.50 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 1.91 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.06 Other | | 0.08357 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 439982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439982 -515.06912 -515.06912 202.84167 50.725933 -4.4220117 562.22108 -515.06912 0 440000 -515.06998 -515.06998 -31.523424 5.5780053 -48.037821 -52.110455 -515.06998 0 440100 -515.07012 -515.07012 0.36947494 0.5433634 -0.64313927 1.2082007 -515.07012 0 440200 -515.07012 -515.07012 -1.0357305 -0.86468493 0.20638246 -2.4488892 -515.07012 0 440300 -515.07012 -515.07012 0.006832787 -0.038982671 0.051835627 0.0076454059 -515.07012 0 440373 -515.07012 -515.07012 0.0019025775 0.045868321 -0.062043682 0.021883093 -515.07012 0 Loop time of 0.416844 on 1 procs for 391 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.069123325 -515.070122109 -515.070122109 Force two-norm initial, final = 0.471425 6.3808e-05 Force max component initial, final = 0.445721 4.91966e-05 Final line search alpha, max atom move = 1 4.91966e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34611 | 0.34611 | 0.34611 | 0.0 | 83.03 Neigh | 0.024735 | 0.024735 | 0.024735 | 0.0 | 5.93 Comm | 0.011904 | 0.011904 | 0.011904 | 0.0 | 2.86 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.09 Other | | 0.03361 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 440373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440373 -515.05228 -515.05228 92.703442 -16.743998 -7.3311003 302.18542 -515.05228 0 440400 -515.05255 -515.05255 -9.3222548 -7.4538328 -12.19233 -8.3206016 -515.05255 0 440500 -515.05257 -515.05257 -0.10375016 0.0028371679 -0.19556723 -0.11852043 -515.05257 0 440600 -515.05257 -515.05257 0.0018351177 -0.00069623165 0.025990132 -0.019788547 -515.05257 0 440700 -515.05257 -515.05257 0.00018653438 0.00022827552 0.0001516576 0.00017967001 -515.05257 0 440703 -515.05257 -515.05257 -8.7212799e-05 -0.00018728126 5.4594412e-05 -0.00012895155 -515.05257 0 Loop time of 0.316953 on 1 procs for 330 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.052277701 -515.052572159 -515.052572159 Force two-norm initial, final = 0.253098 2.0882e-07 Force max component initial, final = 0.239608 1.48511e-07 Final line search alpha, max atom move = 1 1.48511e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27075 | 0.27075 | 0.27075 | 0.0 | 85.42 Neigh | 0.010912 | 0.010912 | 0.010912 | 0.0 | 3.44 Comm | 0.0089192 | 0.0089192 | 0.0089192 | 0.0 | 2.81 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.09 Other | | 0.026 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 440703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440703 -515.04772 -515.04772 17.2392 -9.8526864 -10.072422 71.642708 -515.04772 0 440800 -515.04774 -515.04774 -0.17786541 -0.69876695 0.091367606 0.073803122 -515.04774 0 440900 -515.04774 -515.04774 0.3242302 0.64560652 0.2217225 0.10536156 -515.04774 0 441000 -515.04774 -515.04774 0.07828904 0.043893237 0.15129102 0.039682863 -515.04774 0 441039 -515.04774 -515.04774 -0.055648446 -0.10620146 -0.0038537525 -0.056890129 -515.04774 0 Loop time of 0.462533 on 1 procs for 336 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 = -515.047723966 -515.047741999 -515.047741999 Force two-norm initial, final = 0.0612738 0.000111189 Force max component initial, final = 0.0568113 8.42174e-05 Final line search alpha, max atom move = 1 8.42174e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40741 | 0.40741 | 0.40741 | 0.0 | 88.08 Neigh | 0.0043738 | 0.0043738 | 0.0043738 | 0.0 | 0.95 Comm | 0.023702 | 0.023702 | 0.023702 | 0.0 | 5.12 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.07 Other | | 0.02668 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441039 -515.05551 -515.05551 -37.57661 40.178373 -12.152168 -140.75604 -515.05551 0 441100 -515.05557 -515.05557 -7.6078916 -17.361802 -1.4537896 -4.0080834 -515.05557 0 441200 -515.05557 -515.05557 -0.24546932 -1.6081387 0.33540652 0.53632426 -515.05557 0 441300 -515.05557 -515.05557 -0.13989316 -0.44169015 -0.035592967 0.057603633 -515.05557 0 441400 -515.05557 -515.05557 0.0043162515 -0.0045163485 -0.0019339931 0.019399096 -515.05557 0 441479 -515.05557 -515.05557 -0.023071236 -0.010550631 -0.032468069 -0.02619501 -515.05557 0 Loop time of 0.646333 on 1 procs for 440 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 = -515.055510377 -515.055572535 -515.055572535 Force two-norm initial, final = 0.121815 3.42374e-05 Force max component initial, final = 0.111619 2.57463e-05 Final line search alpha, max atom move = 1 2.57463e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55962 | 0.55962 | 0.55962 | 0.0 | 86.58 Neigh | 0.025269 | 0.025269 | 0.025269 | 0.0 | 3.91 Comm | 0.011874 | 0.011874 | 0.011874 | 0.0 | 1.84 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.07 Other | | 0.04906 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 441479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441479 -515.07604 -515.07604 -129.11387 1.569897 -14.791222 -374.12028 -515.07604 0 441500 -515.07645 -515.07645 -12.059853 5.9231284 -55.595859 13.493172 -515.07645 0 441600 -515.0765 -515.0765 2.2285356 0.81249969 1.2513089 4.6217981 -515.0765 0 441700 -515.0765 -515.0765 1.376673 0.96622285 2.3192614 0.84453475 -515.0765 0 441800 -515.0765 -515.0765 0.46562325 0.96141974 0.50143596 -0.065985967 -515.0765 0 441900 -515.0765 -515.0765 -0.24033247 -0.2981512 -0.1384476 -0.2843986 -515.0765 0 442000 -515.0765 -515.0765 -0.01379142 -0.005512811 -0.018975801 -0.016885647 -515.0765 0 442014 -515.0765 -515.0765 -0.0010037309 -0.0013429515 0.00027545105 -0.0019436923 -515.0765 0 Loop time of 0.552757 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.076041046 -515.076498534 -515.076498534 Force two-norm initial, final = 0.312247 3.82425e-06 Force max component initial, final = 0.296665 1.54129e-06 Final line search alpha, max atom move = 1 1.54129e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46872 | 0.46872 | 0.46872 | 0.0 | 84.80 Neigh | 0.022211 | 0.022211 | 0.022211 | 0.0 | 4.02 Comm | 0.015424 | 0.015424 | 0.015424 | 0.0 | 2.79 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.09 Other | | 0.04577 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 442014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442014 -515.11178 -515.11178 -208.55424 -15.238779 -15.298386 -595.12555 -515.11178 0 442100 -515.11295 -515.11295 6.3247161 13.191281 6.4495114 -0.66664444 -515.11295 0 442200 -515.11296 -515.11296 3.6191319 3.9204556 2.3817999 4.5551403 -515.11296 0 442300 -515.11296 -515.11296 1.8290425 2.6915847 1.7650084 1.0305345 -515.11296 0 442400 -515.11296 -515.11296 -1.2966114 -1.2944733 -2.8141798 0.21881885 -515.11296 0 442500 -515.11296 -515.11296 -0.50497877 -0.9790658 -0.5029844 -0.032886091 -515.11296 0 442600 -515.11296 -515.11296 -0.15546505 -0.13787941 -0.39943325 0.070917493 -515.11296 0 442700 -515.11296 -515.11296 -0.018723279 -0.036422529 -0.017456247 -0.0022910615 -515.11296 0 442800 -515.11296 -515.11296 4.2862584e-07 -2.1444525e-05 -1.9021768e-05 4.175217e-05 -515.11296 0 442879 -515.11296 -515.11296 1.0492536e-08 -4.4680729e-07 -4.724273e-07 9.507122e-07 -515.11296 0 Loop time of 0.954705 on 1 procs for 865 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 = -515.111775271 -515.112960292 -515.112960292 Force two-norm initial, final = 0.497083 1.2348e-09 Force max component initial, final = 0.471863 7.53804e-10 Final line search alpha, max atom move = 1 7.53804e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83291 | 0.83291 | 0.83291 | 0.0 | 87.24 Neigh | 0.0224 | 0.0224 | 0.0224 | 0.0 | 2.35 Comm | 0.026738 | 0.026738 | 0.026738 | 0.0 | 2.80 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.09 Other | | 0.07168 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 442879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442879 -515.1628 -515.1628 -240.00182 67.505545 -13.142506 -774.36851 -515.1628 0 442900 -515.16455 -515.16455 -117.82298 -166.99021 -151.31406 -35.164669 -515.16455 0 443000 -515.16484 -515.16484 8.7537719 5.1799322 9.5074793 11.573904 -515.16484 0 443100 -515.16485 -515.16485 2.3100771 6.9010227 -0.45268458 0.48189327 -515.16485 0 443200 -515.16485 -515.16485 0.24455075 -1.6899946 0.47688741 1.9467594 -515.16485 0 443300 -515.16485 -515.16485 0.064503269 0.39650121 0.77770618 -0.98069759 -515.16485 0 443400 -515.16485 -515.16485 -0.028090985 -0.011871489 -0.013773769 -0.058627696 -515.16485 0 443500 -515.16485 -515.16485 -0.010343044 -0.0038962597 -0.024263477 -0.0028693964 -515.16485 0 443600 -515.16485 -515.16485 -0.0024966902 -0.0033054356 0.0018366314 -0.0060212663 -515.16485 0 443700 -515.16485 -515.16485 -8.7395782e-07 -1.1269846e-06 -9.943966e-07 -5.004923e-07 -515.16485 0 443766 -515.16485 -515.16485 -8.497353e-08 -4.6084617e-08 -4.7983967e-08 -1.6085201e-07 -515.16485 0 Loop time of 1.19196 on 1 procs for 887 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 = -515.162795876 -515.164854921 -515.164854921 Force two-norm initial, final = 0.649367 1.57301e-10 Force max component initial, final = 0.613871 1.27518e-10 Final line search alpha, max atom move = 1 1.27518e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99337 | 0.99337 | 0.99337 | 0.0 | 83.34 Neigh | 0.061189 | 0.061189 | 0.061189 | 0.0 | 5.13 Comm | 0.040981 | 0.040981 | 0.040981 | 0.0 | 3.44 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.08 Other | | 0.09535 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443766 -515.22831 -515.22831 -270.02204 138.37443 -9.2652346 -939.17533 -515.22831 0 443800 -515.23118 -515.23118 39.996542 48.467342 27.631402 43.890881 -515.23118 0 443900 -515.23142 -515.23142 -3.042267 -9.3701657 5.8835646 -5.6402 -515.23142 0 444000 -515.23142 -515.23142 0.27820514 1.0039779 -0.69895901 0.52959657 -515.23142 0 444100 -515.23142 -515.23142 0.69413433 -0.31097268 0.4872869 1.9060888 -515.23142 0 444200 -515.23142 -515.23142 0.065248081 -0.13025088 0.27474746 0.051247665 -515.23142 0 444300 -515.23142 -515.23142 0.023772241 0.10006463 -0.034868974 0.006121068 -515.23142 0 444338 -515.23142 -515.23142 0.0030020534 -0.0035811015 0.0087851855 0.0038020761 -515.23142 0 Loop time of 1.2228 on 1 procs for 572 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 = -515.228311656 -515.231423206 -515.231423206 Force two-norm initial, final = 0.793211 1.31506e-05 Force max component initial, final = 0.744359 6.96114e-06 Final line search alpha, max atom move = 1 6.96114e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 83.93 Neigh | 0.065108 | 0.065108 | 0.065108 | 0.0 | 5.32 Comm | 0.034084 | 0.034084 | 0.034084 | 0.0 | 2.79 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.05 Other | | 0.09656 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 444338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444338 -515.30722 -515.30722 -298.94716 194.42721 -8.3221111 -1082.9466 -515.30722 0 444400 -515.31139 -515.31139 -13.503976 -8.3463434 -52.578124 20.412541 -515.31139 0 444500 -515.31146 -515.31146 -0.65019086 0.076772149 -0.3756418 -1.6517029 -515.31146 0 444600 -515.31146 -515.31146 -0.66524092 0.13989247 -1.0483788 -1.0872364 -515.31146 0 444700 -515.31146 -515.31146 -0.034645889 0.031059915 0.068181641 -0.20317922 -515.31146 0 444781 -515.31146 -515.31146 0.015545324 -0.038902251 0.046180893 0.039357331 -515.31146 0 Loop time of 0.85111 on 1 procs for 443 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 = -515.307218733 -515.311461918 -515.311461918 Force two-norm initial, final = 0.919819 7.50229e-05 Force max component initial, final = 0.858094 3.65826e-05 Final line search alpha, max atom move = 1 3.65826e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68057 | 0.68057 | 0.68057 | 0.0 | 79.96 Neigh | 0.075813 | 0.075813 | 0.075813 | 0.0 | 8.91 Comm | 0.029377 | 0.029377 | 0.029377 | 0.0 | 3.45 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.05 Other | | 0.06483 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 444781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444781 -515.39736 -515.39736 -397.59169 132.20277 -82.601454 -1242.3764 -515.39736 0 444800 -515.40215 -515.40215 267.805 164.34198 -90.883851 729.95688 -515.40215 0 444900 -515.40305 -515.40305 0.25083461 48.689014 -14.304764 -33.631746 -515.40305 0 445000 -515.4031 -515.4031 6.2513004 1.7038224 17.63769 -0.58761124 -515.4031 0 445100 -515.4031 -515.4031 0.96271018 2.0737841 2.8468647 -2.0325182 -515.4031 0 445200 -515.4031 -515.4031 1.4943072 1.9363254 -0.19292095 2.7395173 -515.4031 0 445300 -515.4031 -515.4031 0.88050168 1.5724154 1.2559729 -0.1868832 -515.4031 0 445400 -515.4031 -515.4031 0.32416419 0.082216753 0.76267576 0.12760006 -515.4031 0 445500 -515.4031 -515.4031 0.11930536 0.056659616 0.19171429 0.10954219 -515.4031 0 445600 -515.4031 -515.4031 9.2260692e-05 -0.00084287236 0.00081335081 0.00030630363 -515.4031 0 445700 -515.4031 -515.4031 1.5450519e-06 2.0710576e-06 2.9012807e-06 -3.3718258e-07 -515.4031 0 445800 -515.4031 -515.4031 6.8882975e-09 -1.9694674e-08 -3.07031e-08 7.1062667e-08 -515.4031 0 445811 -515.4031 -515.4031 -7.3635282e-10 -3.7952487e-09 1.9504344e-09 -3.6424419e-10 -515.4031 0 Loop time of 1.3434 on 1 procs for 1030 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 = -515.397363399 -515.403102411 -515.403102411 Force two-norm initial, final = 1.04862 7.65849e-12 Force max component initial, final = 0.984148 3.00506e-12 Final line search alpha, max atom move = 1 3.00506e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1407 | 1.1407 | 1.1407 | 0.0 | 84.91 Neigh | 0.069228 | 0.069228 | 0.069228 | 0.0 | 5.15 Comm | 0.041563 | 0.041563 | 0.041563 | 0.0 | 3.09 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.08 Other | | 0.09061 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445811 -515.49783 -515.49783 -469.28538 86.964453 -101.41074 -1393.4099 -515.49783 0 445900 -515.50463 -515.50463 19.70399 16.145384 18.582328 24.384259 -515.50463 0 446000 -515.50468 -515.50468 -4.5613013 -1.3327761 -4.0972663 -8.2538616 -515.50468 0 446100 -515.50469 -515.50469 -0.38455898 -0.71544429 -0.4855983 0.047365651 -515.50469 0 446200 -515.50469 -515.50469 0.6256552 -0.34558006 1.7483279 0.47421773 -515.50469 0 446300 -515.50469 -515.50469 0.2613939 0.23663676 0.16406789 0.38347706 -515.50469 0 446400 -515.50469 -515.50469 0.22012417 0.61069422 -0.064717084 0.11439538 -515.50469 0 446500 -515.50469 -515.50469 0.089317738 0.031828013 0.1080109 0.1281143 -515.50469 0 446600 -515.50469 -515.50469 -0.0030336964 -0.0015945191 -0.0048257582 -0.002680812 -515.50469 0 446700 -515.50469 -515.50469 -3.1691588e-06 -2.3000703e-06 -1.5268096e-06 -5.6805963e-06 -515.50469 0 446796 -515.50469 -515.50469 -1.6091728e-08 -2.5818718e-08 -2.1169741e-08 -1.2867245e-09 -515.50469 0 Loop time of 1.43939 on 1 procs for 985 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 = -515.497831787 -515.504686372 -515.504686372 Force two-norm initial, final = 1.16993 3.0682e-11 Force max component initial, final = 1.10341 2.0435e-11 Final line search alpha, max atom move = 1 2.0435e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2253 | 1.2253 | 1.2253 | 0.0 | 85.13 Neigh | 0.050318 | 0.050318 | 0.050318 | 0.0 | 3.50 Comm | 0.031757 | 0.031757 | 0.031757 | 0.0 | 2.21 Output | 0.012476 | 0.012476 | 0.012476 | 0.0 | 0.87 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.07 Other | | 0.1185 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 446796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446796 -515.6046 -515.6046 -567.64016 47.748247 -84.149458 -1666.5193 -515.6046 0 446800 -515.60961 -515.60961 -1242.7045 -1383.8242 -766.92527 -1577.3641 -515.60961 0 446900 -515.61311 -515.61311 -14.357182 -58.600373 84.262009 -68.733184 -515.61311 0 447000 -515.61318 -515.61318 13.424338 7.5879492 11.007357 21.677708 -515.61318 0 447100 -515.61318 -515.61318 -1.2515839 2.5467781 -1.9532932 -4.3482366 -515.61318 0 447200 -515.61319 -515.61319 1.6252802 -0.63028065 1.2365798 4.2695414 -515.61319 0 447300 -515.61319 -515.61319 -0.006427698 -0.0067041479 0.026242871 -0.038821817 -515.61319 0 447400 -515.61319 -515.61319 -0.050835285 -0.0060213283 -0.067397266 -0.079087261 -515.61319 0 447500 -515.61319 -515.61319 8.4148004e-05 -0.0066212126 -0.0018405279 0.0087141845 -515.61319 0 447517 -515.61319 -515.61319 -0.00010105946 -0.00098455581 -0.00050143828 0.0011828157 -515.61319 0 Loop time of 1.04849 on 1 procs for 721 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.604603293 -515.613185852 -515.613185852 Force two-norm initial, final = 1.38014 1.55603e-06 Force max component initial, final = 1.31917 9.36395e-07 Final line search alpha, max atom move = 1 9.36395e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82382 | 0.82382 | 0.82382 | 0.0 | 78.57 Neigh | 0.090582 | 0.090582 | 0.090582 | 0.0 | 8.64 Comm | 0.054055 | 0.054055 | 0.054055 | 0.0 | 5.16 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.07 Other | | 0.07914 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447517 -515.71295 -515.71295 -538.31422 46.202774 -54.388124 -1606.7573 -515.71295 0 447600 -515.72069 -515.72069 1.0813001 80.544634 -1.1440167 -76.156717 -515.72069 0 447700 -515.72078 -515.72078 -19.77301 -12.671991 -43.680606 -2.9664337 -515.72078 0 447800 -515.72079 -515.72079 -0.53134335 -0.97370315 -1.7174638 1.0971369 -515.72079 0 447900 -515.72079 -515.72079 -0.24343708 -0.30131441 -0.22138715 -0.20760968 -515.72079 0 448000 -515.72079 -515.72079 -0.0005095068 -0.0079970045 0.0061207322 0.00034775184 -515.72079 0 448100 -515.72079 -515.72079 -5.8645508e-07 -1.4102854e-06 -6.1996724e-07 2.7088745e-07 -515.72079 0 448200 -515.72079 -515.72079 -3.5622119e-07 -6.1061874e-07 -2.4794294e-07 -2.1010189e-07 -515.72079 0 448217 -515.72079 -515.72079 1.3364704e-08 -6.87758e-09 -3.1719195e-09 5.0143611e-08 -515.72079 0 Loop time of 0.947796 on 1 procs for 700 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 = -515.712947643 -515.720786873 -515.720786873 Force two-norm initial, final = 1.32956 6.57525e-11 Force max component initial, final = 1.27131 3.96805e-11 Final line search alpha, max atom move = 1 3.96805e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78738 | 0.78738 | 0.78738 | 0.0 | 83.08 Neigh | 0.04907 | 0.04907 | 0.04907 | 0.0 | 5.18 Comm | 0.023647 | 0.023647 | 0.023647 | 0.0 | 2.49 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.08 Other | | 0.0867 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 448217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448217 -515.80987 -515.80987 -451.96767 24.387525 -11.270258 -1369.0203 -515.80987 0 448300 -515.81547 -515.81547 4.2404079 29.717386 -21.916417 4.9202542 -515.81547 0 448400 -515.81557 -515.81557 -2.5714289 -3.9317364 -1.2029899 -2.5795604 -515.81557 0 448500 -515.81557 -515.81557 -1.1591538 0.2183467 -4.3773782 0.68157009 -515.81557 0 448600 -515.81557 -515.81557 -0.0077955431 0.076535322 -0.18357548 0.083653523 -515.81557 0 448700 -515.81557 -515.81557 -1.1724838e-05 -0.00010176232 5.1254239e-05 1.5333562e-05 -515.81557 0 448800 -515.81557 -515.81557 -3.038022e-06 -2.7655047e-06 -3.4465435e-06 -2.9020178e-06 -515.81557 0 448845 -515.81557 -515.81557 -7.7935084e-09 8.1106282e-09 3.2345397e-09 -3.4725693e-08 -515.81557 0 Loop time of 0.951954 on 1 procs for 628 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 = -515.809869343 -515.81557332 -515.81557332 Force two-norm initial, final = 1.1335 4.08111e-11 Force max component initial, final = 1.08278 2.74689e-11 Final line search alpha, max atom move = 1 2.74689e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81713 | 0.81713 | 0.81713 | 0.0 | 85.84 Neigh | 0.042301 | 0.042301 | 0.042301 | 0.0 | 4.44 Comm | 0.030929 | 0.030929 | 0.030929 | 0.0 | 3.25 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.07 Other | | 0.06075 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448845 -515.88207 -515.88207 -327.5249 -29.563919 45.13346 -998.14423 -515.88207 0 448900 -515.88494 -515.88494 5.2956475 22.173528 -23.711713 17.425127 -515.88494 0 449000 -515.88505 -515.88505 -7.7279342 -8.4358632 -8.7964867 -5.9514525 -515.88505 0 449100 -515.88505 -515.88505 0.06212014 0.54182985 -0.84176072 0.48629129 -515.88505 0 449200 -515.88505 -515.88505 -0.010805583 -0.010970691 -0.010752505 -0.010693552 -515.88505 0 449231 -515.88505 -515.88505 0.01160328 0.013707864 0.013584961 0.0075170171 -515.88505 0 Loop time of 0.784555 on 1 procs for 386 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 = -515.882065371 -515.885053323 -515.885053323 Force two-norm initial, final = 0.827731 1.67266e-05 Force max component initial, final = 0.789199 1.08351e-05 Final line search alpha, max atom move = 1 1.08351e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58411 | 0.58411 | 0.58411 | 0.0 | 74.45 Neigh | 0.092893 | 0.092893 | 0.092893 | 0.0 | 11.84 Comm | 0.013587 | 0.013587 | 0.013587 | 0.0 | 1.73 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.05 Other | | 0.09348 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 449231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449231 -515.91847 -515.91847 -169.43091 -104.82749 110.9315 -514.39675 -515.91847 0 449300 -515.91922 -515.91922 -9.7813621 -10.95567 -12.273249 -6.1151678 -515.91922 0 449400 -515.91923 -515.91923 -0.16484658 -0.13058118 -1.2668215 0.90286296 -515.91923 0 449500 -515.91923 -515.91923 0.27150934 1.3219273 -0.47445625 -0.032943053 -515.91923 0 449600 -515.91923 -515.91923 0.409427 1.5875174 0.34809738 -0.70733377 -515.91923 0 449678 -515.91923 -515.91923 0.021398701 0.023951318 -0.0087139787 0.048958763 -515.91923 0 Loop time of 0.508319 on 1 procs for 447 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.918472816 -515.919226796 -515.919226796 Force two-norm initial, final = 0.44192 5.13467e-05 Force max component initial, final = 0.406628 3.8704e-05 Final line search alpha, max atom move = 1 3.8704e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41514 | 0.41514 | 0.41514 | 0.0 | 81.67 Neigh | 0.036234 | 0.036234 | 0.036234 | 0.0 | 7.13 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 2.90 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.10 Other | | 0.04161 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449678 -515.9143 -515.9143 -30.532841 -228.69448 135.03276 2.0631958 -515.9143 0 449700 -515.91431 -515.91431 -0.095977036 -1.0393189 1.4613153 -0.70992752 -515.91431 0 449800 -515.91431 -515.91431 -0.0058916583 -0.0041532854 -0.0073633617 -0.0061583278 -515.91431 0 449900 -515.91431 -515.91431 -0.00050378188 -0.0010634823 -0.0002666277 -0.00018123567 -515.91431 0 450000 -515.91431 -515.91431 -1.2732397e-05 -7.1763353e-07 -3.5544734e-05 -1.9348251e-06 -515.91431 0 450016 -515.91431 -515.91431 -1.3900992e-05 -2.0581402e-05 -9.9925271e-06 -1.1129047e-05 -515.91431 0 Loop time of 0.51776 on 1 procs for 338 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 = -515.914297926 -515.914314108 -515.914314108 Force two-norm initial, final = 0.210144 2.46315e-08 Force max component initial, final = 0.180762 1.62692e-08 Final line search alpha, max atom move = 1 1.62692e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47074 | 0.47074 | 0.47074 | 0.0 | 90.92 Neigh | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.19 Comm | 0.010385 | 0.010385 | 0.010385 | 0.0 | 2.01 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.07 Other | | 0.0352 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 450016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450016 -515.87387 -515.87387 106.2318 -310.95532 137.63918 492.01153 -515.87387 0 450100 -515.87467 -515.87467 -13.732858 -20.657028 -11.580695 -8.9608507 -515.87467 0 450200 -515.87468 -515.87468 0.55995134 1.6028474 -0.60160884 0.67861545 -515.87468 0 450300 -515.87468 -515.87468 0.19724004 -0.039336926 0.56784942 0.063207629 -515.87468 0 450400 -515.87468 -515.87468 0.069868521 0.11045852 0.078846123 0.020300923 -515.87468 0 450500 -515.87468 -515.87468 -0.0046747818 -0.023004292 -0.011747862 0.020727808 -515.87468 0 450600 -515.87468 -515.87468 0.00015108274 0.00068632868 0.0009351782 -0.0011682587 -515.87468 0 450700 -515.87468 -515.87468 8.6873596e-06 7.4171066e-06 3.0315389e-06 1.5613433e-05 -515.87468 0 450737 -515.87468 -515.87468 -1.1189357e-06 3.2989598e-07 2.622399e-06 -6.309102e-06 -515.87468 0 Loop time of 0.796531 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873871644 -515.874681527 -515.874681527 Force two-norm initial, final = 0.491874 1.14641e-08 Force max component initial, final = 0.388884 4.98623e-09 Final line search alpha, max atom move = 1 4.98623e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6913 | 0.6913 | 0.6913 | 0.0 | 86.79 Neigh | 0.012072 | 0.012072 | 0.012072 | 0.0 | 1.52 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 2.73 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.10 Other | | 0.07044 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 450737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450737 -515.80669 -515.80669 248.8535 -328.80781 175.16303 900.20527 -515.80669 0 450800 -515.80913 -515.80913 -3.3300849 -2.3917595 -2.3006408 -5.2978545 -515.80913 0 450900 -515.80916 -515.80916 0.32906102 0.39326672 -0.1198847 0.71380105 -515.80916 0 451000 -515.80917 -515.80917 -0.061603705 -0.052791867 -0.098444348 -0.033574902 -515.80917 0 451100 -515.80917 -515.80917 0.040407698 0.02232233 0.03804842 0.060852343 -515.80917 0 451200 -515.80917 -515.80917 4.0414209e-06 0.0001821817 -0.00018401578 1.3958343e-05 -515.80917 0 451240 -515.80917 -515.80917 2.0484046e-08 -6.3258256e-10 8.0428927e-08 -1.8344205e-08 -515.80917 0 Loop time of 0.768329 on 1 procs for 503 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 = -515.806691021 -515.809165036 -515.809165036 Force two-norm initial, final = 0.806672 5.29402e-10 Force max component initial, final = 0.711572 9.82617e-11 Final line search alpha, max atom move = 1 9.82617e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60676 | 0.60676 | 0.60676 | 0.0 | 78.97 Neigh | 0.027517 | 0.027517 | 0.027517 | 0.0 | 3.58 Comm | 0.036649 | 0.036649 | 0.036649 | 0.0 | 4.77 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.016653 | 0.016653 | 0.016653 | 0.0 | 2.17 Other | | 0.08065 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 451240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451240 -515.72501 -515.72501 352.1142 -311.09035 200.32792 1167.105 -515.72501 0 451300 -515.72887 -515.72887 -10.197896 -10.583463 5.043932 -25.054158 -515.72887 0 451400 -515.72897 -515.72897 -7.6289674 -5.4700948 -7.6996699 -9.7171376 -515.72897 0 451500 -515.72898 -515.72898 -2.1641166 -2.1392911 -1.4802929 -2.8727658 -515.72898 0 451600 -515.72898 -515.72898 -0.023708909 -0.022585562 0.035286599 -0.083827764 -515.72898 0 451700 -515.72898 -515.72898 -0.0070744263 -0.0055413485 -0.0097531161 -0.0059288144 -515.72898 0 451776 -515.72898 -515.72898 -4.615916e-05 0.0001972694 -0.00040082664 6.5079756e-05 -515.72898 0 Loop time of 0.789149 on 1 procs for 536 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 = -515.725009964 -515.728979259 -515.728979259 Force two-norm initial, final = 1.01498 3.66683e-07 Force max component initial, final = 0.922696 3.16938e-07 Final line search alpha, max atom move = 1 3.16938e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65053 | 0.65053 | 0.65053 | 0.0 | 82.43 Neigh | 0.037545 | 0.037545 | 0.037545 | 0.0 | 4.76 Comm | 0.018414 | 0.018414 | 0.018414 | 0.0 | 2.33 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.07 Other | | 0.08202 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 451776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451776 -515.64021 -515.64021 412.1117 -258.04989 205.65399 1288.731 -515.64021 0 451800 -515.64439 -515.64439 -23.978103 34.931446 97.489175 -204.35493 -515.64439 0 451900 -515.64489 -515.64489 1.6339552 -2.8633525 4.9443214 2.8208966 -515.64489 0 452000 -515.64489 -515.64489 0.65713684 1.1585775 -0.02111492 0.83394792 -515.64489 0 452100 -515.64489 -515.64489 0.0052859469 0.21482032 0.73573244 -0.93469492 -515.64489 0 452200 -515.64489 -515.64489 0.076181784 0.093731588 0.033872295 0.10094147 -515.64489 0 452300 -515.64489 -515.64489 0.0050998121 -0.0014544496 0.0072280675 0.0095258184 -515.64489 0 452400 -515.64489 -515.64489 0.00010030174 0.00013695219 -4.8681967e-05 0.00021263498 -515.64489 0 452422 -515.64489 -515.64489 0.00042714227 0.00065047501 -0.00010652817 0.00073747998 -515.64489 0 Loop time of 1.04544 on 1 procs for 646 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 = -515.64020557 -515.644894581 -515.644894581 Force two-norm initial, final = 1.10279 7.84122e-07 Force max component initial, final = 1.01909 5.83116e-07 Final line search alpha, max atom move = 1 5.83116e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88402 | 0.88402 | 0.88402 | 0.0 | 84.56 Neigh | 0.065217 | 0.065217 | 0.065217 | 0.0 | 6.24 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 1.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.07 Other | | 0.07506 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 452422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452422 -515.56106 -515.56106 438.10583 -173.30689 197.50751 1290.1169 -515.56106 0 452500 -515.5656 -515.5656 -8.9237512 1.1451691 -4.4220291 -23.494394 -515.5656 0 452600 -515.56565 -515.56565 -0.23435996 0.28761605 -0.50468331 -0.48601262 -515.56565 0 452700 -515.56565 -515.56565 0.045168571 0.027756141 0.20970461 -0.10195504 -515.56565 0 452800 -515.56565 -515.56565 -0.00057871236 0.0023747311 -0.0041498923 3.9024165e-05 -515.56565 0 452900 -515.56565 -515.56565 4.776061e-06 4.7726122e-06 4.5687298e-06 4.9868411e-06 -515.56565 0 452966 -515.56565 -515.56565 3.403087e-08 -1.2787446e-07 1.7918819e-07 5.0778877e-08 -515.56565 0 Loop time of 0.707155 on 1 procs for 544 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 = -515.561055813 -515.56564769 -515.56564769 Force two-norm initial, final = 1.09078 9.4748e-10 Force max component initial, final = 1.02047 2.11563e-10 Final line search alpha, max atom move = 1 2.11563e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59214 | 0.59214 | 0.59214 | 0.0 | 83.74 Neigh | 0.044117 | 0.044117 | 0.044117 | 0.0 | 6.24 Comm | 0.017513 | 0.017513 | 0.017513 | 0.0 | 2.48 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.09 Other | | 0.05266 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 452966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452966 -515.49363 -515.49363 419.34059 -106.55321 173.39299 1191.182 -515.49363 0 453000 -515.49719 -515.49719 12.410886 84.389604 7.940834 -55.09778 -515.49719 0 453100 -515.49745 -515.49745 -7.8848961 -5.0911389 0.39664367 -18.960193 -515.49745 0 453200 -515.49745 -515.49745 -1.7478432 1.1242712 -3.9707878 -2.397013 -515.49745 0 453300 -515.49745 -515.49745 -1.0519969 -0.10774895 -1.3667969 -1.681445 -515.49745 0 453400 -515.49745 -515.49745 0.091886482 0.15746457 0.056514463 0.061680412 -515.49745 0 453500 -515.49745 -515.49745 0.0011192777 0.00095017079 -0.0002722123 0.0026798745 -515.49745 0 453600 -515.49745 -515.49745 0.00034251797 0.00024082126 0.00050769881 0.00027903385 -515.49745 0 453700 -515.49745 -515.49745 -6.9333167e-07 3.9679346e-05 -2.9846043e-05 -1.1913299e-05 -515.49745 0 453794 -515.49745 -515.49745 -4.3168061e-08 -8.487258e-08 -1.8163612e-08 -2.646799e-08 -515.49745 0 Loop time of 1.06014 on 1 procs for 828 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.493627236 -515.497448178 -515.497448178 Force two-norm initial, final = 0.99971 7.41221e-11 Force max component initial, final = 0.942498 6.71778e-11 Final line search alpha, max atom move = 1 6.71778e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91945 | 0.91945 | 0.91945 | 0.0 | 86.73 Neigh | 0.0342 | 0.0342 | 0.0342 | 0.0 | 3.23 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 2.47 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.08 Other | | 0.07923 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 453794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453794 -515.43929 -515.43929 336.90169 -124.66025 127.48294 1007.8824 -515.43929 0 453800 -515.44103 -515.44103 1.4002351 32.891133 4.9182321 -33.60866 -515.44103 0 453900 -515.44195 -515.44195 -5.4656426 -16.436783 6.5118508 -6.4719954 -515.44195 0 454000 -515.44196 -515.44196 0.0068105194 -0.5610993 0.35400391 0.22752695 -515.44196 0 454100 -515.44196 -515.44196 0.16806128 -0.049712625 0.29030147 0.263595 -515.44196 0 454200 -515.44196 -515.44196 0.083837763 0.16385424 0.064748009 0.022911044 -515.44196 0 454300 -515.44196 -515.44196 0.0071905387 0.0081407763 0.010602429 0.0028284105 -515.44196 0 454398 -515.44196 -515.44196 0.00025363216 0.00029603479 0.00024941197 0.00021544971 -515.44196 0 Loop time of 0.741429 on 1 procs for 604 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 = -515.439289969 -515.441959256 -515.441959256 Force two-norm initial, final = 0.844413 4.46864e-07 Force max component initial, final = 0.797698 2.34371e-07 Final line search alpha, max atom move = 1 2.34371e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58768 | 0.58768 | 0.58768 | 0.0 | 79.26 Neigh | 0.043688 | 0.043688 | 0.043688 | 0.0 | 5.89 Comm | 0.018848 | 0.018848 | 0.018848 | 0.0 | 2.54 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.08 Other | | 0.09047 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454398 -515.39919 -515.39919 301.44644 -24.730819 101.98751 827.08262 -515.39919 0 454400 -515.39931 -515.39931 19.185083 90.491748 74.102256 -107.03876 -515.39931 0 454500 -515.40093 -515.40093 -0.9608144 -0.87896556 -0.42747477 -1.5760029 -515.40093 0 454600 -515.40093 -515.40093 0.31615997 -0.16792717 0.068386564 1.0480205 -515.40093 0 454700 -515.40093 -515.40093 0.47144689 0.44530116 -0.021318273 0.99035778 -515.40093 0 454800 -515.40093 -515.40093 -0.28995181 -0.22159532 -1.343414 0.69515384 -515.40093 0 454900 -515.40093 -515.40093 -0.0049394774 -0.0042167732 -0.0073143722 -0.0032872868 -515.40093 0 455000 -515.40093 -515.40093 -3.2154211e-05 -4.1185408e-05 -1.3912415e-05 -4.1364809e-05 -515.40093 0 455100 -515.40093 -515.40093 -1.777977e-06 -1.7523375e-06 -1.7424653e-06 -1.8391281e-06 -515.40093 0 455121 -515.40093 -515.40093 1.2249631e-07 -5.7149019e-08 1.7497213e-07 2.4966582e-07 -515.40093 0 Loop time of 1.05211 on 1 procs for 723 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 = -515.399189777 -515.400932998 -515.400932998 Force two-norm initial, final = 0.685883 4.4502e-10 Force max component initial, final = 0.654762 1.97644e-10 Final line search alpha, max atom move = 1 1.97644e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87263 | 0.87263 | 0.87263 | 0.0 | 82.94 Neigh | 0.030829 | 0.030829 | 0.030829 | 0.0 | 2.93 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 1.98 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.1269 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455121 -515.37495 -515.37495 241.88135 50.345582 71.85664 603.44183 -515.37495 0 455200 -515.37585 -515.37585 5.1841537 3.4974838 9.8917253 2.1632521 -515.37585 0 455300 -515.37586 -515.37586 0.25074388 0.86693378 -1.0960949 0.98139277 -515.37586 0 455400 -515.37586 -515.37586 0.038695489 0.04522427 0.017428735 0.053433462 -515.37586 0 455500 -515.37586 -515.37586 0.0025909963 0.015384946 0.027068763 -0.03468072 -515.37586 0 455600 -515.37586 -515.37586 1.1856593e-05 7.7985651e-06 1.6040267e-05 1.1730946e-05 -515.37586 0 455700 -515.37586 -515.37586 -1.1460082e-07 -7.7560144e-08 -1.4841077e-07 -1.1783153e-07 -515.37586 0 455736 -515.37586 -515.37586 -1.2778978e-08 -7.6703134e-09 -1.6632501e-08 -1.4034121e-08 -515.37586 0 Loop time of 0.822424 on 1 procs for 615 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 = -515.374946173 -515.375855555 -515.375855555 Force two-norm initial, final = 0.499554 1.94602e-11 Force max component initial, final = 0.477822 1.31726e-11 Final line search alpha, max atom move = 1 1.31726e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69791 | 0.69791 | 0.69791 | 0.0 | 84.86 Neigh | 0.022295 | 0.022295 | 0.022295 | 0.0 | 2.71 Comm | 0.03439 | 0.03439 | 0.03439 | 0.0 | 4.18 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.07 Other | | 0.06716 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 455736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455736 -515.36447 -515.36447 51.741764 -44.35191 12.983719 186.59348 -515.36447 0 455800 -515.36458 -515.36458 -2.9692147 -2.0418671 -7.8192056 0.95342853 -515.36458 0 455900 -515.36458 -515.36458 -0.74494523 -0.093269535 -1.9286543 -0.21291191 -515.36458 0 456000 -515.36458 -515.36458 -0.10880287 -0.13690932 -0.19971084 0.010211542 -515.36458 0 456100 -515.36458 -515.36458 0.0039795809 0.0066853039 0.0057828766 -0.00052943783 -515.36458 0 456142 -515.36458 -515.36458 -5.1482749e-05 -3.6944133e-06 1.8612317e-05 -0.00016936615 -515.36458 0 Loop time of 0.4584 on 1 procs for 406 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 = -515.364468826 -515.364579711 -515.364579711 Force two-norm initial, final = 0.159847 2.49924e-07 Force max component initial, final = 0.147776 1.3413e-07 Final line search alpha, max atom move = 1 1.3413e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3942 | 0.3942 | 0.3942 | 0.0 | 86.00 Neigh | 0.012876 | 0.012876 | 0.012876 | 0.0 | 2.81 Comm | 0.011293 | 0.011293 | 0.011293 | 0.0 | 2.46 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.08 Other | | 0.03957 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 456142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456142 -515.36599 -515.36599 -14.669345 16.253639 -15.986672 -44.275001 -515.36599 0 456200 -515.36599 -515.36599 -0.39456157 -3.2526044 -0.45837869 2.5272983 -515.36599 0 456300 -515.36599 -515.36599 0.80325809 0.94796227 1.0252473 0.43656469 -515.36599 0 456400 -515.36599 -515.36599 -0.2062278 -0.33695877 -0.3525347 0.070810084 -515.36599 0 456500 -515.36599 -515.36599 -0.30685938 -0.4784745 -0.1485269 -0.29357676 -515.36599 0 456600 -515.36599 -515.36599 -0.0023904605 -0.0023267577 -0.002623755 -0.0022208688 -515.36599 0 456700 -515.36599 -515.36599 -3.5356554e-07 5.9262422e-07 -1.2938797e-06 -3.5944117e-07 -515.36599 0 456800 -515.36599 -515.36599 -4.8946047e-08 4.9072285e-08 -1.6763117e-07 -2.8279258e-08 -515.36599 0 456853 -515.36599 -515.36599 -4.8114435e-09 8.6011647e-10 1.6794657e-08 -3.2089105e-08 -515.36599 0 Loop time of 0.71792 on 1 procs for 711 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 = -515.365986285 -515.365991098 -515.365991098 Force two-norm initial, final = 0.040478 3.63265e-11 Force max component initial, final = 0.0350659 2.54147e-11 Final line search alpha, max atom move = 1 2.54147e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63518 | 0.63518 | 0.63518 | 0.0 | 88.48 Neigh | 0.0045919 | 0.0045919 | 0.0045919 | 0.0 | 0.64 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 2.56 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.09 Other | | 0.05899 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 456853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456853 -515.37989 -515.37989 -72.889226 69.260808 -39.293832 -248.63465 -515.37989 0 456900 -515.38008 -515.38008 -6.194626 -11.155458 8.8871881 -16.315608 -515.38008 0 457000 -515.38009 -515.38009 -1.3446662 -0.95722609 -2.7298319 -0.34694053 -515.38009 0 457100 -515.38009 -515.38009 -0.79454196 -0.95147721 -0.072965665 -1.359183 -515.38009 0 457200 -515.38009 -515.38009 -0.43627621 -0.85635577 -0.24421698 -0.20825587 -515.38009 0 457300 -515.38009 -515.38009 0.0067467789 0.0093510124 0.0017143781 0.0091749462 -515.38009 0 457400 -515.38009 -515.38009 -4.9714007e-06 2.3159892e-05 -4.7919616e-05 9.8455213e-06 -515.38009 0 457466 -515.38009 -515.38009 -4.9974568e-06 -2.0163897e-05 -2.5838863e-05 3.101039e-05 -515.38009 0 Loop time of 1.19376 on 1 procs for 613 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 = -515.379891306 -515.380093444 -515.380093444 Force two-norm initial, final = 0.216619 3.5927e-08 Force max component initial, final = 0.196917 2.45605e-08 Final line search alpha, max atom move = 1 2.45605e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9554 | 0.9554 | 0.9554 | 0.0 | 80.03 Neigh | 0.031761 | 0.031761 | 0.031761 | 0.0 | 2.66 Comm | 0.041525 | 0.041525 | 0.041525 | 0.0 | 3.48 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.016298 | 0.016298 | 0.016298 | 0.0 | 1.37 Other | | 0.1487 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 457466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457466 -515.40766 -515.40766 -197.00323 -35.591996 -66.709414 -488.70828 -515.40766 0 457500 -515.4084 -515.4084 -7.2590269 -11.393269 -3.1417079 -7.242104 -515.4084 0 457600 -515.40846 -515.40846 0.23949949 0.81369383 0.62446264 -0.71965798 -515.40846 0 457700 -515.40846 -515.40846 -0.16798731 -0.61352112 -0.11739691 0.2269561 -515.40846 0 457800 -515.40846 -515.40846 0.24248504 0.23934067 0.14168802 0.34642642 -515.40846 0 457802 -515.40846 -515.40846 -0.095256977 -0.092195073 -0.092732077 -0.10084378 -515.40846 0 Loop time of 0.383967 on 1 procs for 336 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 = -515.407655587 -515.408461137 -515.408461137 Force two-norm initial, final = 0.41248 0.000137853 Force max component initial, final = 0.38703 7.98623e-05 Final line search alpha, max atom move = 1 7.98623e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31966 | 0.31966 | 0.31966 | 0.0 | 83.25 Neigh | 0.023259 | 0.023259 | 0.023259 | 0.0 | 6.06 Comm | 0.010723 | 0.010723 | 0.010723 | 0.0 | 2.79 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.08 Other | | 0.02992 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 457802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457802 -515.45002 -515.45002 -225.75725 63.64049 -86.2474 -654.66484 -515.45002 0 457900 -515.45151 -515.45151 -4.0321274 -3.4924176 -8.2744655 -0.32949932 -515.45151 0 458000 -515.45151 -515.45151 -0.031814705 0.013320107 -0.020718549 -0.088045673 -515.45151 0 458100 -515.45151 -515.45151 0.058606507 0.098996399 0.04467105 0.032152072 -515.45151 0 458150 -515.45151 -515.45151 0.0024950877 0.0044401189 -0.0077713076 0.010816452 -515.45151 0 Loop time of 0.511319 on 1 procs for 348 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 = -515.450019049 -515.451510957 -515.451510957 Force two-norm initial, final = 0.55412 1.21971e-05 Force max component initial, final = 0.518378 8.56493e-06 Final line search alpha, max atom move = 1 8.56493e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41696 | 0.41696 | 0.41696 | 0.0 | 81.55 Neigh | 0.018545 | 0.018545 | 0.018545 | 0.0 | 3.63 Comm | 0.023941 | 0.023941 | 0.023941 | 0.0 | 4.68 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.07 Other | | 0.05143 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 458150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458150 -515.50517 -515.50517 -249.8392 150.63474 -104.60459 -795.54774 -515.50517 0 458200 -515.50731 -515.50731 0.73762048 -14.84215 -9.3439642 26.398976 -515.50731 0 458300 -515.50744 -515.50744 2.451857 -3.2174918 3.8426225 6.7304404 -515.50744 0 458400 -515.50745 -515.50745 1.7249137 1.8369485 1.23686 2.1009325 -515.50745 0 458500 -515.50745 -515.50745 -0.14410843 -0.075409323 -0.089784673 -0.2671313 -515.50745 0 458600 -515.50745 -515.50745 -0.00012547382 -0.0016247468 4.0885367e-05 0.0012074399 -515.50745 0 458700 -515.50745 -515.50745 -1.6745392e-06 8.7069552e-06 2.0603953e-07 -1.3936612e-05 -515.50745 0 458794 -515.50745 -515.50745 3.7025538e-09 3.1891076e-09 -5.4374229e-10 8.4622962e-09 -515.50745 0 Loop time of 0.790342 on 1 procs for 644 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 = -515.505174373 -515.50744617 -515.50744617 Force two-norm initial, final = 0.682025 1.92954e-11 Force max component initial, final = 0.629816 6.69977e-12 Final line search alpha, max atom move = 1 6.69977e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63936 | 0.63936 | 0.63936 | 0.0 | 80.90 Neigh | 0.034729 | 0.034729 | 0.034729 | 0.0 | 4.39 Comm | 0.020169 | 0.020169 | 0.020169 | 0.0 | 2.55 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.08 Other | | 0.09532 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 458794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458794 -515.57164 -515.57164 -329.52612 97.280404 -146.61502 -939.24374 -515.57164 0 458800 -515.57387 -515.57387 4.9123853 -5.5526838 -29.765392 50.055232 -515.57387 0 458900 -515.57489 -515.57489 -1.593948 -4.2585758 1.5819696 -2.1052377 -515.57489 0 459000 -515.5749 -515.5749 -0.37663803 -1.5679625 2.090987 -1.6529386 -515.5749 0 459100 -515.5749 -515.5749 0.40201726 0.57960932 -0.9306023 1.5570448 -515.5749 0 459200 -515.5749 -515.5749 0.023571451 0.030703501 -0.019707582 0.059718434 -515.5749 0 459205 -515.5749 -515.5749 -0.022117516 0.0077566083 -0.098412358 0.024303201 -515.5749 0 Loop time of 0.46896 on 1 procs for 411 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.571635848 -515.574896256 -515.574896256 Force two-norm initial, final = 0.799981 8.20069e-05 Force max component initial, final = 0.743422 7.78755e-05 Final line search alpha, max atom move = 1 7.78755e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39107 | 0.39107 | 0.39107 | 0.0 | 83.39 Neigh | 0.023282 | 0.023282 | 0.023282 | 0.0 | 4.96 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 2.93 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.10 Other | | 0.04031 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459205 -515.64755 -515.64755 -318.85217 181.82863 -156.53117 -981.85397 -515.64755 0 459300 -515.6512 -515.6512 -66.5155 -45.257579 -123.7737 -30.515225 -515.6512 0 459400 -515.65124 -515.65124 -1.6851221 -4.4815562 -1.875009 1.301199 -515.65124 0 459500 -515.65124 -515.65124 2.0944145 2.2640486 1.7715763 2.2476185 -515.65124 0 459600 -515.65124 -515.65124 0.065210846 0.61949186 -1.364909 0.94104965 -515.65124 0 459700 -515.65124 -515.65124 0.011047643 0.0037283166 0.02089493 0.008519681 -515.65124 0 459800 -515.65124 -515.65124 0.00073782353 0.00039574227 0.0016829542 0.00013477413 -515.65124 0 459900 -515.65124 -515.65124 9.3031114e-06 1.3246308e-05 6.3525457e-06 8.3104807e-06 -515.65124 0 459904 -515.65124 -515.65124 2.2867891e-06 -6.3718412e-06 1.6992822e-05 -3.7606136e-06 -515.65124 0 Loop time of 0.936634 on 1 procs for 699 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 = -515.647552746 -515.651244446 -515.651244446 Force two-norm initial, final = 0.846916 1.70534e-08 Force max component initial, final = 0.77694 1.34435e-08 Final line search alpha, max atom move = 1 1.34435e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80389 | 0.80389 | 0.80389 | 0.0 | 85.83 Neigh | 0.042424 | 0.042424 | 0.042424 | 0.0 | 4.53 Comm | 0.022312 | 0.022312 | 0.022312 | 0.0 | 2.38 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.08 Other | | 0.06712 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 459904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459904 -515.72628 -515.72628 -278.40948 259.71022 -156.52879 -938.40986 -515.72628 0 460000 -515.72979 -515.72979 -9.2353456 -16.216578 -3.3813927 -8.1080666 -515.72979 0 460100 -515.72984 -515.72984 -0.59990017 -2.9743609 -0.75999967 1.93466 -515.72984 0 460200 -515.72984 -515.72984 1.1485114 0.79719312 2.5816195 0.066721444 -515.72984 0 460300 -515.72984 -515.72984 0.3560398 0.48130617 0.35007227 0.23674095 -515.72984 0 460400 -515.72984 -515.72984 0.011330704 -0.0054041235 0.018528242 0.020867992 -515.72984 0 460500 -515.72984 -515.72984 0.00054923833 0.002583959 0.0028812763 -0.0038175203 -515.72984 0 460600 -515.72984 -515.72984 0.00011452746 0.0010235846 -4.4688749e-05 -0.00063531343 -515.72984 0 460700 -515.72984 -515.72984 -2.1566281e-08 -3.1073161e-08 -2.4744517e-08 -8.8811643e-09 -515.72984 0 460761 -515.72984 -515.72984 4.0109429e-09 -1.2118768e-08 4.0522934e-09 2.0099304e-08 -515.72984 0 Loop time of 1.28909 on 1 procs for 857 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 = -515.726283495 -515.729841555 -515.729841555 Force two-norm initial, final = 0.827146 2.2536e-11 Force max component initial, final = 0.742368 1.59019e-11 Final line search alpha, max atom move = 1 1.59019e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 82.83 Neigh | 0.067053 | 0.067053 | 0.067053 | 0.0 | 5.20 Comm | 0.025831 | 0.025831 | 0.025831 | 0.0 | 2.00 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.07 Other | | 0.1274 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 460761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460761 -515.8004 -515.8004 -289.94862 264.45059 -151.88579 -982.41066 -515.8004 0 460800 -515.80359 -515.80359 -37.384997 -50.462069 -29.853092 -31.839829 -515.80359 0 460900 -515.80385 -515.80385 -3.4983759 -1.6592521 -2.8241907 -6.0116849 -515.80385 0 461000 -515.80386 -515.80386 1.0353404 -0.56045447 0.73439544 2.9320801 -515.80386 0 461100 -515.80386 -515.80386 0.075877645 -0.17318961 0.1962761 0.20454645 -515.80386 0 461200 -515.80386 -515.80386 0.00072034967 -0.00082266843 0.0073229164 -0.004339199 -515.80386 0 461300 -515.80386 -515.80386 4.8965604e-06 2.050581e-06 1.596199e-05 -3.3228896e-06 -515.80386 0 461400 -515.80386 -515.80386 9.430471e-07 -4.7263084e-06 5.3979008e-06 2.1575489e-06 -515.80386 0 461500 -515.80386 -515.80386 1.1538123e-06 1.1855438e-06 1.0366589e-06 1.2392341e-06 -515.80386 0 461550 -515.80386 -515.80386 -4.2027841e-09 1.8601585e-08 -1.5589168e-09 -2.965102e-08 -515.80386 0 Loop time of 1.40279 on 1 procs for 789 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 = -515.800399053 -515.803857909 -515.803857909 Force two-norm initial, final = 0.852874 2.83471e-11 Force max component initial, final = 0.77699 2.34539e-11 Final line search alpha, max atom move = 1 2.34539e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.198 | 1.198 | 1.198 | 0.0 | 85.40 Neigh | 0.034545 | 0.034545 | 0.034545 | 0.0 | 2.46 Comm | 0.025937 | 0.025937 | 0.025937 | 0.0 | 1.85 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.06 Other | | 0.1434 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 461550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461550 -515.8616 -515.8616 -211.87296 282.24799 -140.96337 -776.90351 -515.8616 0 461600 -515.86344 -515.86344 28.417687 2.0231002 65.963343 17.266617 -515.86344 0 461700 -515.86356 -515.86356 -3.8813879 -2.1565912 4.103866 -13.591438 -515.86356 0 461800 -515.86356 -515.86356 -1.4488925 -2.4467988 -1.2317111 -0.6681678 -515.86356 0 461900 -515.86356 -515.86356 -0.010224427 0.0041679222 -0.044142141 0.0093009378 -515.86356 0 462000 -515.86356 -515.86356 6.6545107e-05 7.0368015e-05 3.4704716e-05 9.456259e-05 -515.86356 0 462100 -515.86356 -515.86356 3.2016122e-07 -2.4517535e-06 2.3538605e-06 1.0583766e-06 -515.86356 0 462142 -515.86356 -515.86356 -2.0061067e-07 4.0548648e-08 -4.9057009e-07 -1.5181057e-07 -515.86356 0 Loop time of 1.24953 on 1 procs for 592 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 = -515.861597194 -515.863564026 -515.863564026 Force two-norm initial, final = 0.691663 4.33099e-10 Force max component initial, final = 0.614299 3.87862e-10 Final line search alpha, max atom move = 1 3.87862e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 83.86 Neigh | 0.087304 | 0.087304 | 0.087304 | 0.0 | 6.99 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 1.56 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.05 Other | | 0.09409 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 462142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462142 -515.89656 -515.89656 -121.89011 246.58622 -126.71114 -485.54542 -515.89656 0 462200 -515.89717 -515.89717 -7.5441309 2.8860618 12.674653 -38.193108 -515.89717 0 462300 -515.8972 -515.8972 -0.087140893 -2.8969307 -0.65930139 3.2948094 -515.8972 0 462400 -515.8972 -515.8972 1.5894685 0.545217 1.500841 2.7223473 -515.8972 0 462500 -515.8972 -515.8972 -0.45416371 -0.44787709 -0.58501017 -0.32960388 -515.8972 0 462600 -515.8972 -515.8972 0.25078449 0.44004935 0.31590358 -0.0035994505 -515.8972 0 462700 -515.8972 -515.8972 0.003214666 0.015408298 0.0075536968 -0.013317997 -515.8972 0 462800 -515.8972 -515.8972 -0.00030100832 0.00040616951 0.001060228 -0.0023694224 -515.8972 0 462897 -515.8972 -515.8972 -2.4652334e-06 -2.393447e-06 -2.5708671e-06 -2.4313861e-06 -515.8972 0 Loop time of 1.39138 on 1 procs for 755 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 = -515.896564329 -515.897197137 -515.897197137 Force two-norm initial, final = 0.454281 5.41739e-09 Force max component initial, final = 0.383861 2.03243e-09 Final line search alpha, max atom move = 1 2.03243e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2017 | 1.2017 | 1.2017 | 0.0 | 86.36 Neigh | 0.023331 | 0.023331 | 0.023331 | 0.0 | 1.68 Comm | 0.022901 | 0.022901 | 0.022901 | 0.0 | 1.65 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.013407 | 0.013407 | 0.013407 | 0.0 | 0.96 Other | | 0.1299 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 462897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462897 -515.89588 -515.89588 5.2735463 147.38104 -131.12371 -0.43669887 -515.89588 0 462900 -515.89589 -515.89589 -31.813523 -105.78739 32.749608 -22.402782 -515.89589 0 462968 -515.8959 -515.8959 -0.0033985496 -0.0020461437 -0.0066366942 -0.0015128111 -515.8959 0 Loop time of 0.154849 on 1 procs for 71 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 = -515.89588059 -515.895897881 -515.895897881 Force two-norm initial, final = 0.157178 7.51106e-06 Force max component initial, final = 0.116506 5.24672e-06 Final line search alpha, max atom move = 1 5.24672e-06 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12955 | 0.12955 | 0.12955 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017856 | 0.017856 | 0.017856 | 0.0 | 11.53 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.06 Other | | 0.007323 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 462968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462968 -515.85549 -515.85549 168.3288 53.144006 -88.498237 540.34062 -515.85549 0 463000 -515.85645 -515.85645 -18.671446 -15.584494 -23.630732 -16.799111 -515.85645 0 463100 -515.85652 -515.85652 -0.66050242 4.0862344 -5.082955 -0.98478664 -515.85652 0 463200 -515.85652 -515.85652 -0.7903985 -1.2332017 -0.91623675 -0.22175706 -515.85652 0 463300 -515.85652 -515.85652 -0.063216206 -0.28819904 -0.14856626 0.24711669 -515.85652 0 463400 -515.85652 -515.85652 0.00022837529 -0.0046978928 0.025776488 -0.02039347 -515.85652 0 463500 -515.85652 -515.85652 0.00075705966 0.0016970563 0.00029824998 0.00027587276 -515.85652 0 463600 -515.85652 -515.85652 9.9172711e-06 -3.017022e-06 3.2311066e-05 4.5776962e-07 -515.85652 0 463700 -515.85652 -515.85652 -2.0121688e-07 5.1066476e-09 -3.6841731e-07 -2.4033996e-07 -515.85652 0 463768 -515.85652 -515.85652 -3.7156806e-09 -2.1091439e-09 -1.9500914e-09 -7.0878065e-09 -515.85652 0 Loop time of 0.926232 on 1 procs for 800 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 = -515.855489114 -515.856519365 -515.856519365 Force two-norm initial, final = 0.462582 1.32608e-11 Force max component initial, final = 0.427145 5.60263e-12 Final line search alpha, max atom move = 1 5.60263e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75973 | 0.75973 | 0.75973 | 0.0 | 82.02 Neigh | 0.03143 | 0.03143 | 0.03143 | 0.0 | 3.39 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 3.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.09 Other | | 0.09723 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463768 -515.78069 -515.78069 331.93885 -25.118542 -24.503878 1045.439 -515.78069 0 463800 -515.78386 -515.78386 29.979123 28.930411 47.699732 13.307225 -515.78386 0 463900 -515.78413 -515.78413 0.054540486 0.14466404 0.1861445 -0.16718708 -515.78413 0 464000 -515.78414 -515.78414 -1.6578145 -0.26767607 -2.1612896 -2.5444778 -515.78414 0 464100 -515.78414 -515.78414 0.043098622 0.99850709 -0.21555279 -0.65365843 -515.78414 0 464200 -515.78414 -515.78414 0.00013700383 -0.011241654 0.0064723046 0.0051803607 -515.78414 0 464300 -515.78414 -515.78414 -0.00021458379 -0.00025576402 0.00021569839 -0.00060368572 -515.78414 0 464400 -515.78414 -515.78414 -2.5959624e-06 -3.7561539e-05 2.8423447e-05 1.3502052e-06 -515.78414 0 464466 -515.78414 -515.78414 -1.3999398e-07 1.3649471e-06 -1.8486747e-06 6.3745657e-08 -515.78414 0 Loop time of 1.01034 on 1 procs for 698 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 = -515.780685746 -515.784135477 -515.784135477 Force two-norm initial, final = 0.875182 2.47542e-09 Force max component initial, final = 0.826522 1.46188e-09 Final line search alpha, max atom move = 1 1.46188e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84495 | 0.84495 | 0.84495 | 0.0 | 83.63 Neigh | 0.034014 | 0.034014 | 0.034014 | 0.0 | 3.37 Comm | 0.022245 | 0.022245 | 0.022245 | 0.0 | 2.20 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.07 Other | | 0.1083 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 67 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 : 464466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464466 -515.68286 -515.68286 435.65098 -95.941652 23.181491 1379.7131 -515.68286 0 464500 -515.68865 -515.68865 -1.0902014 -14.707248 -7.5636219 19.000266 -515.68865 0 464600 -515.68893 -515.68893 1.898238 0.48118903 4.4704869 0.74303811 -515.68893 0 464700 -515.68893 -515.68893 -0.087507688 -0.14299012 -1.3771129 1.25758 -515.68893 0 464800 -515.68893 -515.68893 -0.07815196 0.11571077 -0.38848232 0.038315668 -515.68893 0 464900 -515.68893 -515.68893 0.0024853664 0.04254625 -0.023829539 -0.011260612 -515.68893 0 465000 -515.68893 -515.68893 1.2357714e-05 9.9435605e-05 -3.0374779e-05 -3.1987683e-05 -515.68893 0 465100 -515.68893 -515.68893 7.7199176e-07 1.8037935e-06 2.3374912e-06 -1.8253094e-06 -515.68893 0 465196 -515.68893 -515.68893 -2.8021623e-10 7.3701479e-09 -9.7282468e-09 1.5174502e-09 -515.68893 0 Loop time of 0.859434 on 1 procs for 730 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 = -515.68285873 -515.688933373 -515.688933373 Force two-norm initial, final = 1.15743 1.75171e-11 Force max component initial, final = 1.09103 7.69497e-12 Final line search alpha, max atom move = 1 7.69497e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71557 | 0.71557 | 0.71557 | 0.0 | 83.26 Neigh | 0.04214 | 0.04214 | 0.04214 | 0.0 | 4.90 Comm | 0.03164 | 0.03164 | 0.03164 | 0.0 | 3.68 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.09 Other | | 0.06916 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 465196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465196 -515.5748 -515.5748 501.24642 -133.73447 61.139486 1576.3342 -515.5748 0 465200 -515.5788 -515.5788 -1689.634 -2111.6865 -2586.7877 -370.4277 -515.5788 0 465300 -515.58262 -515.58262 1.6450565 3.8594412 1.9743686 -0.89864017 -515.58262 0 465400 -515.58263 -515.58263 -3.307359 -3.2824811 -3.2834978 -3.3560981 -515.58263 0 465500 -515.58263 -515.58263 -0.22128758 -0.49637239 0.10372944 -0.27121979 -515.58263 0 465600 -515.58263 -515.58263 -0.00019457765 -0.031841709 0.046386582 -0.015128606 -515.58263 0 465700 -515.58263 -515.58263 9.6635686e-06 -6.2180015e-05 -9.2572475e-06 0.00010042797 -515.58263 0 465793 -515.58263 -515.58263 3.9143817e-07 -1.6515168e-05 1.3027996e-05 4.6614872e-06 -515.58263 0 Loop time of 1.13901 on 1 procs for 597 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 = -515.574798927 -515.582634863 -515.582634863 Force two-norm initial, final = 1.32382 1.71076e-08 Force max component initial, final = 1.2469 1.30706e-08 Final line search alpha, max atom move = 1 1.30706e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91988 | 0.91988 | 0.91988 | 0.0 | 80.76 Neigh | 0.063451 | 0.063451 | 0.063451 | 0.0 | 5.57 Comm | 0.020206 | 0.020206 | 0.020206 | 0.0 | 1.77 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.06 Other | | 0.1347 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465793 -515.46731 -515.46731 535.76496 -132.99197 89.81219 1650.4747 -515.46731 0 465800 -515.47311 -515.47311 167.03973 -276.64938 72.718649 705.04993 -515.47311 0 465900 -515.47574 -515.47574 -3.1116921 -2.4625727 -0.96609054 -5.906413 -515.47574 0 466000 -515.47574 -515.47574 -2.4413585 -2.3890515 -3.3659336 -1.5690904 -515.47574 0 466100 -515.47574 -515.47574 0.57136744 1.040627 -0.14356577 0.81704107 -515.47574 0 466200 -515.47574 -515.47574 -0.014235266 -0.03733832 0.052048534 -0.057416014 -515.47574 0 466300 -515.47574 -515.47574 -0.014062111 -0.042619185 0.050719897 -0.050287044 -515.47574 0 466400 -515.47574 -515.47574 -0.0013791797 -0.0014221524 -0.0016731986 -0.0010421882 -515.47574 0 466500 -515.47574 -515.47574 5.0566268e-06 3.952824e-06 5.9212836e-06 5.2957726e-06 -515.47574 0 466600 -515.47574 -515.47574 1.4310721e-07 1.0159909e-07 1.9742046e-07 1.3030209e-07 -515.47574 0 466617 -515.47574 -515.47574 8.7240033e-10 1.2656042e-09 1.7197639e-11 1.3343991e-09 -515.47574 0 Loop time of 0.958216 on 1 procs for 824 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.467308068 -515.475743083 -515.475743083 Force two-norm initial, final = 1.38462 6.39611e-12 Force max component initial, final = 1.30602 1.50764e-12 Final line search alpha, max atom move = 1 1.50764e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76936 | 0.76936 | 0.76936 | 0.0 | 80.29 Neigh | 0.094516 | 0.094516 | 0.094516 | 0.0 | 9.86 Comm | 0.024362 | 0.024362 | 0.024362 | 0.0 | 2.54 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.08 Other | | 0.06902 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 466617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466617 -515.43389 -515.43389 238.48246 62.355333 -55.777041 708.86908 -515.43389 0 466700 -515.43533 -515.43533 -0.88803965 9.0625456 -0.45557055 -11.271094 -515.43533 0 466800 -515.43534 -515.43534 -1.5920319 -2.5715975 -2.5296313 0.32513325 -515.43534 0 466900 -515.43534 -515.43534 -1.2601511 0.80689449 -2.1057829 -2.4815648 -515.43534 0 467000 -515.43534 -515.43534 0.062473986 0.26612865 -0.007635892 -0.071070795 -515.43534 0 467100 -515.43534 -515.43534 0.022848644 0.021381164 0.013356955 0.033807812 -515.43534 0 467200 -515.43534 -515.43534 0.00024906881 0.00033320239 -0.0021339486 0.0025479526 -515.43534 0 467234 -515.43534 -515.43534 0.00036285137 8.0151584e-05 0.0006522541 0.00035614842 -515.43534 0 Loop time of 1.31968 on 1 procs for 617 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 = -515.433889831 -515.435342375 -515.435342375 Force two-norm initial, final = 0.590093 6.44672e-07 Force max component initial, final = 0.56116 5.16459e-07 Final line search alpha, max atom move = 1 5.16459e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1326 | 1.1326 | 1.1326 | 0.0 | 85.82 Neigh | 0.033103 | 0.033103 | 0.033103 | 0.0 | 2.51 Comm | 0.032261 | 0.032261 | 0.032261 | 0.0 | 2.44 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.05 Other | | 0.1209 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 467234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467234 -515.32801 -515.32801 532.63891 -73.160257 80.671778 1590.4052 -515.32801 0 467300 -515.33557 -515.33557 -10.964478 72.549684 -64.955948 -40.487169 -515.33557 0 467400 -515.33573 -515.33573 0.35041345 -4.1277373 3.7414106 1.437567 -515.33573 0 467500 -515.33574 -515.33574 0.51553278 -0.30384643 -1.256544 3.1069888 -515.33574 0 467600 -515.33574 -515.33574 -0.24368298 -0.15511222 -0.26218488 -0.31375184 -515.33574 0 467700 -515.33574 -515.33574 -0.27001806 -0.48380743 -0.42088616 0.094639414 -515.33574 0 467800 -515.33574 -515.33574 -0.035647415 0.029892346 -0.054951058 -0.081883535 -515.33574 0 467860 -515.33574 -515.33574 -0.030963245 -0.044278401 -0.044139308 -0.0044720267 -515.33574 0 Loop time of 0.64344 on 1 procs for 626 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.328007322 -515.335736475 -515.335736475 Force two-norm initial, final = 1.33315 5.86271e-05 Force max component initial, final = 1.25925 3.50759e-05 Final line search alpha, max atom move = 1 3.50759e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53012 | 0.53012 | 0.53012 | 0.0 | 82.39 Neigh | 0.043895 | 0.043895 | 0.043895 | 0.0 | 6.82 Comm | 0.018706 | 0.018706 | 0.018706 | 0.0 | 2.91 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.09 Other | | 0.05002 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 467860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467860 -515.24094 -515.24094 422.81109 -168.43939 45.467416 1391.4052 -515.24094 0 467900 -515.24663 -515.24663 -8.6189582 -13.185684 -12.009908 -0.66128312 -515.24663 0 468000 -515.24687 -515.24687 2.9671816 3.3482534 3.7666066 1.7866847 -515.24687 0 468100 -515.24688 -515.24688 1.1210302 -1.9362268 1.7592259 3.5400914 -515.24688 0 468200 -515.24688 -515.24688 0.49603772 0.62368599 1.037303 -0.17287582 -515.24688 0 468300 -515.24688 -515.24688 -0.005503728 -0.0051547669 -0.00075450477 -0.010601912 -515.24688 0 468400 -515.24688 -515.24688 -0.00016923815 -0.00017133541 -0.00029171617 -4.4662854e-05 -515.24688 0 468500 -515.24688 -515.24688 -0.00031873712 -0.00037245881 -0.00048416779 -9.9584772e-05 -515.24688 0 468600 -515.24688 -515.24688 3.1607108e-06 2.8201447e-06 2.8132956e-06 3.8486922e-06 -515.24688 0 468667 -515.24688 -515.24688 -7.2042817e-09 -4.2324286e-09 2.0898549e-09 -1.9470271e-08 -515.24688 0 Loop time of 1.3616 on 1 procs for 807 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 = -515.240939325 -515.246878153 -515.246878153 Force two-norm initial, final = 1.1722 3.09197e-11 Force max component initial, final = 1.10213 1.5421e-11 Final line search alpha, max atom move = 1 1.5421e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2036 | 1.2036 | 1.2036 | 0.0 | 88.39 Neigh | 0.036821 | 0.036821 | 0.036821 | 0.0 | 2.70 Comm | 0.037204 | 0.037204 | 0.037204 | 0.0 | 2.73 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.06 Other | | 0.08301 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 468667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468667 -515.16559 -515.16559 350.95178 -151.58961 7.7983242 1196.6466 -515.16559 0 468700 -515.16975 -515.16975 52.319203 14.242643 78.872987 63.84198 -515.16975 0 468800 -515.16999 -515.16999 -0.25638186 -1.3107299 3.8000481 -3.2584638 -515.16999 0 468900 -515.17 -515.17 2.802647 3.3420451 1.1700522 3.8958436 -515.17 0 469000 -515.17 -515.17 0.69946802 1.069139 0.53099308 0.49827203 -515.17 0 469100 -515.17 -515.17 -0.80861175 -0.93947583 -0.38425448 -1.1021049 -515.17 0 469200 -515.17 -515.17 -0.18890711 -0.18486689 0.041045187 -0.42289962 -515.17 0 469300 -515.17 -515.17 -0.036184032 -0.034764818 -0.02133534 -0.052451939 -515.17 0 469400 -515.17 -515.17 -0.063533701 -0.068782718 -0.048468034 -0.073350351 -515.17 0 469500 -515.17 -515.17 -0.00043189049 -0.00080676334 -0.00019357874 -0.00029532938 -515.17 0 469598 -515.17 -515.17 -5.2128165e-07 -9.9739971e-06 7.2382905e-07 7.6863231e-06 -515.17 0 Loop time of 1.86334 on 1 procs for 931 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 = -515.165589021 -515.169997726 -515.169997726 Force two-norm initial, final = 1.00767 1.04396e-08 Force max component initial, final = 0.948172 7.90585e-09 Final line search alpha, max atom move = 1 7.90585e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5434 | 1.5434 | 1.5434 | 0.0 | 82.83 Neigh | 0.077879 | 0.077879 | 0.077879 | 0.0 | 4.18 Comm | 0.085715 | 0.085715 | 0.085715 | 0.0 | 4.60 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.05 Other | | 0.1553 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 469598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469598 -515.10422 -515.10422 282.36851 -110.86472 -22.691612 980.66187 -515.10422 0 469600 -515.10441 -515.10441 70.052747 173.80738 160.97368 -124.62282 -515.10441 0 469700 -515.10719 -515.10719 -3.4065538 -3.4614602 -2.4347899 -4.3234113 -515.10719 0 469800 -515.10719 -515.10719 1.4564151 1.699918 0.1505103 2.5188171 -515.10719 0 469900 -515.10719 -515.10719 0.38948907 1.1824488 0.45648437 -0.47046598 -515.10719 0 470000 -515.10719 -515.10719 -0.010455878 -0.10822914 -0.11611101 0.19297251 -515.10719 0 470042 -515.10719 -515.10719 -0.019445563 0.008732144 -0.10157579 0.034506953 -515.10719 0 Loop time of 0.890614 on 1 procs for 444 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 = -515.104215485 -515.107189256 -515.107189256 Force two-norm initial, final = 0.824456 0.000152927 Force max component initial, final = 0.77726 8.05278e-05 Final line search alpha, max atom move = 1 8.05278e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71133 | 0.71133 | 0.71133 | 0.0 | 79.87 Neigh | 0.073119 | 0.073119 | 0.073119 | 0.0 | 8.21 Comm | 0.045341 | 0.045341 | 0.045341 | 0.0 | 5.09 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.05 Other | | 0.06029 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 470042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470042 -515.05758 -515.05758 240.12572 -33.945804 -17.41678 771.73975 -515.05758 0 470100 -515.05941 -515.05941 11.114112 -3.4123087 7.1554595 29.599185 -515.05941 0 470200 -515.05944 -515.05944 -0.89701757 1.9813237 -2.5029793 -2.1693971 -515.05944 0 470300 -515.05944 -515.05944 0.02976972 -0.8773211 0.26287988 0.70375037 -515.05944 0 470400 -515.05944 -515.05944 0.13590582 0.096464112 0.1723205 0.13893285 -515.05944 0 470500 -515.05944 -515.05944 0.0047424769 -0.00051590232 0.0141945 0.00054883328 -515.05944 0 470516 -515.05944 -515.05944 0.0058579745 -0.013797001 0.017019001 0.014351923 -515.05944 0 Loop time of 0.941321 on 1 procs for 474 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 = -515.057584252 -515.059436373 -515.059436373 Force two-norm initial, final = 0.645406 2.08872e-05 Force max component initial, final = 0.611819 1.34953e-05 Final line search alpha, max atom move = 1 1.34953e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79188 | 0.79188 | 0.79188 | 0.0 | 84.12 Neigh | 0.050141 | 0.050141 | 0.050141 | 0.0 | 5.33 Comm | 0.028644 | 0.028644 | 0.028644 | 0.0 | 3.04 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.07013 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470516 -515.02633 -515.02633 200.42458 55.06923 -13.293228 559.49773 -515.02633 0 470600 -515.0273 -515.0273 13.41795 18.011922 0.28017744 21.96175 -515.0273 0 470700 -515.02731 -515.02731 1.4063562 2.9793016 1.396016 -0.15624906 -515.02731 0 470800 -515.02731 -515.02731 0.035526493 0.04175986 -0.011261035 0.076080653 -515.02731 0 470872 -515.02731 -515.02731 -0.00017233393 0.0025430458 -0.0032928397 0.00023279214 -515.02731 0 Loop time of 0.649147 on 1 procs for 356 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 = -515.026328609 -515.027314462 -515.027314462 Force two-norm initial, final = 0.469384 6.32072e-06 Force max component initial, final = 0.443649 2.61152e-06 Final line search alpha, max atom move = 1 2.61152e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51845 | 0.51845 | 0.51845 | 0.0 | 79.87 Neigh | 0.045533 | 0.045533 | 0.045533 | 0.0 | 7.01 Comm | 0.02819 | 0.02819 | 0.02819 | 0.0 | 4.34 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.06 Other | | 0.05656 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 470872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470872 -515.00981 -515.00981 87.638871 -21.372223 -12.102704 296.39154 -515.00981 0 470900 -515.01006 -515.01006 -9.8759754 -1.5502325 -17.170331 -10.907363 -515.01006 0 471000 -515.01009 -515.01009 1.3993956 3.1052329 -0.049291516 1.1422454 -515.01009 0 471100 -515.01009 -515.01009 0.36612262 0.53235013 0.058596722 0.50742101 -515.01009 0 471200 -515.01009 -515.01009 0.29849677 0.1207266 0.29188317 0.48288052 -515.01009 0 471300 -515.01009 -515.01009 0.46588833 0.79712257 0.8722714 -0.27172896 -515.01009 0 471400 -515.01009 -515.01009 -0.00024684096 -0.00069812733 0.0011438874 -0.0011862829 -515.01009 0 471467 -515.01009 -515.01009 9.4934347e-05 5.1617967e-05 0.00020399131 2.9193765e-05 -515.01009 0 Loop time of 0.892765 on 1 procs for 595 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 = -515.009806379 -515.010088532 -515.010088532 Force two-norm initial, final = 0.248494 3.2422e-07 Force max component initial, final = 0.23506 1.61794e-07 Final line search alpha, max atom move = 1 1.61794e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77277 | 0.77277 | 0.77277 | 0.0 | 86.56 Neigh | 0.024378 | 0.024378 | 0.024378 | 0.0 | 2.73 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 2.52 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.07 Other | | 0.07232 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 471467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471467 -515.00554 -515.00554 16.249968 -8.4368438 -11.120825 68.307573 -515.00554 0 471500 -515.00555 -515.00555 -2.3368835 -3.0822945 -2.3536609 -1.574695 -515.00555 0 471600 -515.00555 -515.00555 -0.0023153107 -0.080590789 -0.43332107 0.50696592 -515.00555 0 471700 -515.00555 -515.00555 -0.00036798592 0.0008305008 -0.00063357281 -0.0013008857 -515.00555 0 471755 -515.00555 -515.00555 0.00020403795 3.2570057e-05 3.838734e-05 0.00054115645 -515.00555 0 Loop time of 0.544445 on 1 procs for 288 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 = -515.005536421 -515.005552614 -515.005552614 Force two-norm initial, final = 0.0584291 1.68097e-06 Force max component initial, final = 0.0541771 4.53956e-07 Final line search alpha, max atom move = 1 4.53956e-07 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4907 | 0.4907 | 0.4907 | 0.0 | 90.13 Neigh | 0.0037191 | 0.0037191 | 0.0037191 | 0.0 | 0.68 Comm | 0.0087805 | 0.0087805 | 0.0087805 | 0.0 | 1.61 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.06 Other | | 0.04087 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 471755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471755 -515.0136 -515.0136 -37.224787 41.036721 -9.6088459 -143.10224 -515.0136 0 471800 -515.01366 -515.01366 -5.4237063 2.6976653 -11.489092 -7.4796925 -515.01366 0 471900 -515.01366 -515.01366 -0.59874268 -0.47827112 1.4924044 -2.8103613 -515.01366 0 472000 -515.01366 -515.01366 -1.2344664 -2.4521999 -0.62767369 -0.62352566 -515.01366 0 472100 -515.01366 -515.01366 -0.057400805 -1.1773334 -0.085415109 1.0905461 -515.01366 0 472200 -515.01366 -515.01366 0.0048489286 0.0038750099 -0.0017876435 0.012459419 -515.01366 0 472213 -515.01366 -515.01366 -0.042761839 -0.083611543 -0.018674957 -0.025999017 -515.01366 0 Loop time of 0.721671 on 1 procs for 458 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 = -515.013596517 -515.013661413 -515.013661413 Force two-norm initial, final = 0.123797 7.15105e-05 Force max component initial, final = 0.113501 6.63128e-05 Final line search alpha, max atom move = 1 6.63128e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65389 | 0.65389 | 0.65389 | 0.0 | 90.61 Neigh | 0.010532 | 0.010532 | 0.010532 | 0.0 | 1.46 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 1.88 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.06 Other | | 0.04311 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 472213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472213 -515.03441 -515.03441 -128.02593 0.78676547 -8.4020793 -376.46247 -515.03441 0 472300 -515.03487 -515.03487 0.034390911 2.8849636 0.7390696 -3.5208605 -515.03487 0 472400 -515.03488 -515.03488 -0.23805184 -0.30339608 -0.072386026 -0.33837341 -515.03488 0 472500 -515.03488 -515.03488 -0.00026843097 -0.003108454 0.00074104617 0.0015621149 -515.03488 0 472600 -515.03488 -515.03488 6.0804111e-05 -0.0002301329 0.00034115394 7.1391286e-05 -515.03488 0 472700 -515.03488 -515.03488 1.9689361e-06 1.899257e-06 1.8057322e-06 2.2018191e-06 -515.03488 0 472726 -515.03488 -515.03488 -5.0108171e-09 -2.6978226e-09 -2.8161928e-09 -9.518436e-09 -515.03488 0 Loop time of 0.600599 on 1 procs for 513 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.034411609 -515.034876284 -515.034876284 Force two-norm initial, final = 0.314069 9.87876e-12 Force max component initial, final = 0.298579 7.54928e-12 Final line search alpha, max atom move = 1 7.54928e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50963 | 0.50963 | 0.50963 | 0.0 | 84.85 Neigh | 0.022046 | 0.022046 | 0.022046 | 0.0 | 3.67 Comm | 0.016556 | 0.016556 | 0.016556 | 0.0 | 2.76 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.10 Other | | 0.05167 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472726 -515.07049 -515.07049 -205.92886 -15.405901 -5.0266172 -597.35407 -515.07049 0 472800 -515.07167 -515.07167 2.868192 -4.2914796 2.7309101 10.165146 -515.07167 0 472900 -515.07169 -515.07169 -2.6344946 -10.636282 3.4254554 -0.69265725 -515.07169 0 473000 -515.07169 -515.07169 -0.16849011 -0.19532827 0.069512994 -0.37965505 -515.07169 0 473100 -515.07169 -515.07169 -0.029596176 0.10958436 -0.26184524 0.063472352 -515.07169 0 473200 -515.07169 -515.07169 -0.0014574277 -0.002088651 -0.00089366158 -0.0013899706 -515.07169 0 473300 -515.07169 -515.07169 -9.0882511e-05 -2.451554e-05 0.00025532926 -0.00050346125 -515.07169 0 473400 -515.07169 -515.07169 -8.8517343e-06 -1.7221973e-05 2.7136561e-05 -3.6469791e-05 -515.07169 0 473500 -515.07169 -515.07169 1.7091966e-07 -7.0200387e-07 1.2545492e-06 -3.9786377e-08 -515.07169 0 473562 -515.07169 -515.07169 3.7635314e-08 1.6643925e-08 6.7235094e-08 2.9026923e-08 -515.07169 0 Loop time of 1.09096 on 1 procs for 836 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 = -515.070492155 -515.071689158 -515.071689158 Force two-norm initial, final = 0.498799 6.21348e-11 Force max component initial, final = 0.47372 5.33093e-11 Final line search alpha, max atom move = 1 5.33093e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93303 | 0.93303 | 0.93303 | 0.0 | 85.52 Neigh | 0.038551 | 0.038551 | 0.038551 | 0.0 | 3.53 Comm | 0.026676 | 0.026676 | 0.026676 | 0.0 | 2.45 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.08 Other | | 0.09164 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 473562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473562 -515.122 -515.122 -236.95243 66.530874 0.63225857 -778.02043 -515.122 0 473600 -515.12397 -515.12397 -8.4954349 4.3302774 -94.094962 64.278379 -515.12397 0 473700 -515.12407 -515.12407 -12.073452 -17.834851 -7.4636131 -10.921892 -515.12407 0 473800 -515.12408 -515.12408 -3.4277919 -4.0209436 -4.2628276 -1.9996046 -515.12408 0 473900 -515.12408 -515.12408 -1.8522066 -1.0289018 -2.9864467 -1.5412713 -515.12408 0 474000 -515.12408 -515.12408 -0.018797997 -0.37181031 0.2089451 0.10647122 -515.12408 0 474100 -515.12408 -515.12408 0.056332096 0.083986887 0.24717924 -0.16216984 -515.12408 0 474200 -515.12408 -515.12408 0.28555074 0.38571168 0.33859034 0.13235019 -515.12408 0 474236 -515.12408 -515.12408 0.019396971 0.0033470613 0.0032078126 0.05163604 -515.12408 0 Loop time of 0.996922 on 1 procs for 674 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 = -515.12199844 -515.124079949 -515.124079949 Force two-norm initial, final = 0.652197 5.10181e-05 Force max component initial, final = 0.616882 4.09429e-05 Final line search alpha, max atom move = 1 4.09429e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86163 | 0.86163 | 0.86163 | 0.0 | 86.43 Neigh | 0.047778 | 0.047778 | 0.047778 | 0.0 | 4.79 Comm | 0.022639 | 0.022639 | 0.022639 | 0.0 | 2.27 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.07 Other | | 0.064 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 474236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474236 -515.18828 -515.18828 -272.17723 132.06567 0.71356478 -949.31092 -515.18828 0 474300 -515.19135 -515.19135 -25.517303 -18.568839 -21.863785 -36.119284 -515.19135 0 474400 -515.19144 -515.19144 0.53287181 0.15156478 1.0671936 0.37985708 -515.19144 0 474500 -515.19144 -515.19144 0.0084252952 -0.011583159 -0.29345485 0.33031389 -515.19144 0 474600 -515.19144 -515.19144 -0.24723156 -0.27162899 -0.23145035 -0.23861532 -515.19144 0 474700 -515.19144 -515.19144 -0.1346797 -0.14123306 -0.077542813 -0.18526323 -515.19144 0 474800 -515.19144 -515.19144 -0.0091862174 -0.010810666 -0.008005602 -0.0087423843 -515.19144 0 474900 -515.19144 -515.19144 -0.029600837 -0.0051285928 -0.039705068 -0.04396885 -515.19144 0 475000 -515.19144 -515.19144 -0.0023908836 -0.0017527634 -0.0019582636 -0.0034616237 -515.19144 0 475100 -515.19144 -515.19144 -9.1204928e-08 -1.8894448e-05 -1.0259129e-05 2.8879962e-05 -515.19144 0 475159 -515.19144 -515.19144 -7.2741164e-08 -1.7656542e-07 2.0935671e-06 -2.1352252e-06 -515.19144 0 Loop time of 1.31264 on 1 procs for 923 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 = -515.188278355 -515.191442133 -515.191442133 Force two-norm initial, final = 0.800763 2.39409e-09 Force max component initial, final = 0.752533 1.69273e-09 Final line search alpha, max atom move = 1 1.69273e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1323 | 1.1323 | 1.1323 | 0.0 | 86.26 Neigh | 0.027171 | 0.027171 | 0.027171 | 0.0 | 2.07 Comm | 0.027005 | 0.027005 | 0.027005 | 0.0 | 2.06 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.07 Other | | 0.1251 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475159 -515.26788 -515.26788 -347.40628 144.97589 -57.977258 -1129.2175 -515.26788 0 475200 -515.27215 -515.27215 -82.893852 -1.1809629 -156.58238 -90.918216 -515.27215 0 475300 -515.27246 -515.27246 -2.2642553 0.9146465 -3.8913722 -3.8160401 -515.27246 0 475400 -515.27246 -515.27246 -0.23324905 -0.31006731 -0.29203262 -0.097647215 -515.27246 0 475500 -515.27246 -515.27246 0.03901374 0.0580433 0.023403202 0.035594716 -515.27246 0 475600 -515.27246 -515.27246 0.00056415186 -0.0010617408 0.0041894824 -0.001435286 -515.27246 0 475700 -515.27246 -515.27246 1.3720905e-05 4.5009839e-05 1.1427812e-05 -1.5274936e-05 -515.27246 0 475759 -515.27246 -515.27246 -6.4423319e-06 -1.4816374e-05 3.1681775e-06 -7.6787996e-06 -515.27246 0 Loop time of 0.942189 on 1 procs for 600 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 = -515.267882911 -515.272460367 -515.272460367 Force two-norm initial, final = 0.953125 1.40544e-08 Force max component initial, final = 0.894922 1.17375e-08 Final line search alpha, max atom move = 1 1.17375e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73637 | 0.73637 | 0.73637 | 0.0 | 78.16 Neigh | 0.094885 | 0.094885 | 0.094885 | 0.0 | 10.07 Comm | 0.027175 | 0.027175 | 0.027175 | 0.0 | 2.88 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.06 Other | | 0.08307 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 475759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475759 -515.35908 -515.35908 -386.44745 163.70203 -63.527461 -1259.5169 -515.35908 0 475800 -515.36457 -515.36457 -95.952822 -157.17204 -156.82061 26.134176 -515.36457 0 475900 -515.36495 -515.36495 -2.54394 -3.6234905 -0.17190471 -3.8364249 -515.36495 0 476000 -515.36496 -515.36496 3.4182113 2.9580751 -1.5357472 8.8323061 -515.36496 0 476100 -515.36496 -515.36496 -0.99921301 -1.5314765 -1.0898193 -0.37634331 -515.36496 0 476200 -515.36496 -515.36496 0.10563535 0.17652923 0.06126792 0.079108902 -515.36496 0 476257 -515.36496 -515.36496 -0.035765526 -0.02229635 -0.0082252942 -0.076774933 -515.36496 0 Loop time of 0.891133 on 1 procs for 498 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 = -515.359081484 -515.364961053 -515.364961053 Force two-norm initial, final = 1.06443 6.40613e-05 Force max component initial, final = 0.997879 6.08314e-05 Final line search alpha, max atom move = 1 6.08314e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7919 | 0.7919 | 0.7919 | 0.0 | 88.86 Neigh | 0.039027 | 0.039027 | 0.039027 | 0.0 | 4.38 Comm | 0.016198 | 0.016198 | 0.016198 | 0.0 | 1.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.06 Other | | 0.04339 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 476257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476257 -515.46077 -515.46077 -499.97714 59.176859 -88.341401 -1470.7669 -515.46077 0 476300 -515.46773 -515.46773 -11.667624 -76.742063 69.026572 -27.287381 -515.46773 0 476400 -515.46813 -515.46813 -6.0453718 -6.7436012 13.626652 -25.019166 -515.46813 0 476500 -515.46814 -515.46814 4.6931543 6.3244385 1.9541263 5.8008981 -515.46814 0 476600 -515.46814 -515.46814 -2.7465115 -2.5371867 -1.1938868 -4.5084612 -515.46814 0 476700 -515.46814 -515.46814 0.4153556 0.6254142 0.1143237 0.5063289 -515.46814 0 476800 -515.46814 -515.46814 0.48433432 0.2795334 0.75816049 0.41530906 -515.46814 0 476900 -515.46814 -515.46814 0.20650498 -0.023946073 0.46066509 0.18279593 -515.46814 0 477000 -515.46814 -515.46814 -0.14170101 -0.15030171 -0.38488632 0.11008499 -515.46814 0 477100 -515.46814 -515.46814 -0.0010378905 -0.0012844862 -0.0021350419 0.00030585651 -515.46814 0 477181 -515.46814 -515.46814 0.00049518959 0.00012855348 -0.00034514144 0.0017021567 -515.46814 0 Loop time of 1.75228 on 1 procs for 924 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 = -515.460766311 -515.468143606 -515.468143606 Force two-norm initial, final = 1.23031 1.39473e-06 Force max component initial, final = 1.16484 1.3482e-06 Final line search alpha, max atom move = 1 1.3482e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 83.28 Neigh | 0.097228 | 0.097228 | 0.097228 | 0.0 | 5.55 Comm | 0.050573 | 0.050573 | 0.050573 | 0.0 | 2.89 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.06 Other | | 0.1439 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 152 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 : 477181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477181 -515.57074 -515.57074 -604.41168 19.932849 -67.579167 -1765.5887 -515.57074 0 477200 -515.57889 -515.57889 103.561 -371.46513 312.66709 369.48106 -515.57889 0 477300 -515.58026 -515.58026 -33.045824 -4.2005427 -66.027349 -28.909581 -515.58026 0 477400 -515.58027 -515.58027 -1.2291688 -0.23597849 -4.988657 1.537129 -515.58027 0 477500 -515.58027 -515.58027 1.8592583 3.0163674 2.7124899 -0.15108242 -515.58027 0 477600 -515.58027 -515.58027 -0.011520864 0.03330959 -0.070683992 0.0028118107 -515.58027 0 477700 -515.58027 -515.58027 -0.00039024211 -0.0012867201 0.0018603777 -0.0017443839 -515.58027 0 477720 -515.58027 -515.58027 -5.4024281e-05 0.0001391941 -0.00017125521 -0.00013001174 -515.58027 0 Loop time of 0.891383 on 1 procs for 539 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 = -515.570739157 -515.580267242 -515.580267242 Force two-norm initial, final = 1.45971 2.49055e-07 Force max component initial, final = 1.39778 1.35518e-07 Final line search alpha, max atom move = 1 1.35518e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66121 | 0.66121 | 0.66121 | 0.0 | 74.18 Neigh | 0.13008 | 0.13008 | 0.13008 | 0.0 | 14.59 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.18 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.07 Other | | 0.07998 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 477720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477720 -515.68549 -515.68549 -574.58717 25.469995 -34.573527 -1714.658 -515.68549 0 477800 -515.69432 -515.69432 1.8556636 -33.148739 -19.486221 58.201951 -515.69432 0 477900 -515.69445 -515.69445 -1.3309379 0.25624972 -1.4442063 -2.8048571 -515.69445 0 478000 -515.69446 -515.69446 1.8941859 2.7447452 3.4666323 -0.52881974 -515.69446 0 478100 -515.69446 -515.69446 -0.056438839 0.037276127 -0.35215891 0.14556627 -515.69446 0 478176 -515.69446 -515.69446 -0.0034091021 -0.0021550394 -0.0070261119 -0.0010461549 -515.69446 0 Loop time of 1.03706 on 1 procs for 456 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 = -515.685491746 -515.694458049 -515.694458049 Force two-norm initial, final = 1.41816 1.07217e-05 Force max component initial, final = 1.35682 5.55751e-06 Final line search alpha, max atom move = 1 5.55751e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81277 | 0.81277 | 0.81277 | 0.0 | 78.37 Neigh | 0.088692 | 0.088692 | 0.088692 | 0.0 | 8.55 Comm | 0.044064 | 0.044064 | 0.044064 | 0.0 | 4.25 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.05 Other | | 0.09094 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478176 -515.79228 -515.79228 -499.75383 3.9308365 11.226309 -1514.4186 -515.79228 0 478200 -515.7987 -515.7987 -87.451319 -160.31784 96.336328 -198.37244 -515.7987 0 478300 -515.79927 -515.79927 32.389652 27.585476 33.15971 36.423772 -515.79927 0 478400 -515.79931 -515.79931 -1.5376844 -1.363522 -3.0683809 -0.18115048 -515.79931 0 478500 -515.79932 -515.79932 -1.4825889 -1.069243 -1.1778968 -2.2006269 -515.79932 0 478600 -515.79932 -515.79932 -0.17527737 -0.10911335 -0.13354745 -0.2831713 -515.79932 0 478700 -515.79932 -515.79932 -0.23940928 -0.27477234 -0.49344052 0.04998502 -515.79932 0 478765 -515.79932 -515.79932 0.15722163 0.15274498 0.14339998 0.17551992 -515.79932 0 Loop time of 0.850683 on 1 procs for 589 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 = -515.792275429 -515.799315747 -515.799315747 Force two-norm initial, final = 1.25412 0.000221047 Force max component initial, final = 1.19787 0.000138853 Final line search alpha, max atom move = 1 0.000138853 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63085 | 0.63085 | 0.63085 | 0.0 | 74.16 Neigh | 0.14436 | 0.14436 | 0.14436 | 0.0 | 16.97 Comm | 0.021759 | 0.021759 | 0.021759 | 0.0 | 2.56 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.08 Other | | 0.05292 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 180 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 : 478765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478765 -515.87792 -515.87792 -386.5722 -49.85235 70.814567 -1180.6788 -515.87792 0 478800 -515.88191 -515.88191 5.758477 -37.470541 46.809003 7.9369692 -515.88191 0 478900 -515.88216 -515.88216 7.9937488 7.2462018 21.233166 -4.4981211 -515.88216 0 479000 -515.88217 -515.88217 0.36283391 0.37880128 0.36914668 0.34055376 -515.88217 0 479100 -515.88218 -515.88218 0.45157979 0.45959016 0.81165654 0.083492661 -515.88218 0 479200 -515.88218 -515.88218 -0.00039311359 -0.011726163 0.0044329755 0.0061138472 -515.88218 0 479300 -515.88218 -515.88218 -0.0018051856 -0.012000187 0.0014288683 0.0051557614 -515.88218 0 479400 -515.88218 -515.88218 -0.00033320623 -0.00024794582 0.0003382696 -0.0010899425 -515.88218 0 479500 -515.88218 -515.88218 1.2791325e-07 -1.0301332e-05 -1.0207034e-05 2.0892106e-05 -515.88218 0 479527 -515.88218 -515.88218 2.0049957e-07 -7.638641e-06 9.2326203e-06 -9.9248054e-07 -515.88218 0 Loop time of 0.906018 on 1 procs for 762 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 = -515.877919129 -515.882175371 -515.882175371 Force two-norm initial, final = 0.980995 9.55059e-09 Force max component initial, final = 0.933559 7.29804e-09 Final line search alpha, max atom move = 1 7.29804e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72436 | 0.72436 | 0.72436 | 0.0 | 79.95 Neigh | 0.095033 | 0.095033 | 0.095033 | 0.0 | 10.49 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 2.54 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.07 Other | | 0.06279 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479527 -515.93042 -515.93042 -263.67761 -136.2134 85.984481 -740.80391 -515.93042 0 479600 -515.93203 -515.93203 -9.9305366 -50.722535 39.01678 -18.085855 -515.93203 0 479700 -515.93206 -515.93206 -0.6467307 -0.73689783 -0.32424297 -0.87905128 -515.93206 0 479800 -515.93206 -515.93206 -0.029240132 0.036438659 -0.075669255 -0.0484898 -515.93206 0 479900 -515.93206 -515.93206 0.0023118157 -0.00014053941 -0.00099812068 0.0080741071 -515.93206 0 480000 -515.93206 -515.93206 5.5712073e-07 7.3230575e-07 8.3394752e-07 1.0510893e-07 -515.93206 0 480025 -515.93206 -515.93206 2.9337088e-09 -4.3874312e-07 -6.1603023e-07 1.0635745e-06 -515.93206 0 Loop time of 0.549691 on 1 procs for 498 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 = -515.930419295 -515.932064818 -515.932064818 Force two-norm initial, final = 0.626913 1.04004e-09 Force max component initial, final = 0.5856 8.40803e-10 Final line search alpha, max atom move = 1 8.40803e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45851 | 0.45851 | 0.45851 | 0.0 | 83.41 Neigh | 0.032865 | 0.032865 | 0.032865 | 0.0 | 5.98 Comm | 0.015185 | 0.015185 | 0.015185 | 0.0 | 2.76 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.09 Other | | 0.04254 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480025 -515.94391 -515.94391 -141.29956 -283.32187 101.67145 -242.24826 -515.94391 0 480100 -515.94408 -515.94408 -8.9761586 -8.3022798 -1.2118644 -17.414332 -515.94408 0 480200 -515.94408 -515.94408 -0.27838258 -0.18481743 -0.27101972 -0.37931058 -515.94408 0 480300 -515.94408 -515.94408 0.15085321 0.11709857 0.18039454 0.15506652 -515.94408 0 480361 -515.94408 -515.94408 0.017124319 0.016669504 0.019930418 0.014773035 -515.94408 0 Loop time of 0.608672 on 1 procs for 336 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 = -515.943910346 -515.944079044 -515.944079044 Force two-norm initial, final = 0.310506 2.59538e-05 Force max component initial, final = 0.223925 1.57496e-05 Final line search alpha, max atom move = 1 1.57496e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52164 | 0.52164 | 0.52164 | 0.0 | 85.70 Neigh | 0.021724 | 0.021724 | 0.021724 | 0.0 | 3.57 Comm | 0.010087 | 0.010087 | 0.010087 | 0.0 | 1.66 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.05 Other | | 0.05484 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 480361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480361 -515.91916 -515.91916 43.425073 -333.09134 175.98671 287.37984 -515.91916 0 480400 -515.91946 -515.91946 -3.3971986 1.2386788 -4.6585396 -6.771735 -515.91946 0 480500 -515.91947 -515.91947 0.21562849 0.35125025 2.2456855 -1.9500503 -515.91947 0 480600 -515.91947 -515.91947 0.029153866 0.10414885 0.40693658 -0.42362383 -515.91947 0 480700 -515.91947 -515.91947 0.099353855 0.14638102 0.17092003 -0.01923948 -515.91947 0 480800 -515.91947 -515.91947 -0.021480853 -0.011850163 -0.023738296 -0.028854099 -515.91947 0 480900 -515.91947 -515.91947 1.7009501e-05 -4.5223742e-05 6.9005678e-05 2.7246568e-05 -515.91947 0 481000 -515.91947 -515.91947 -4.2234402e-08 -6.3120293e-07 2.768522e-07 2.2764753e-07 -515.91947 0 481026 -515.91947 -515.91947 -7.9055214e-09 1.1050075e-08 -2.5861248e-08 -8.9053916e-09 -515.91947 0 Loop time of 1.18903 on 1 procs for 665 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 = -515.91915673 -515.919466902 -515.919466902 Force two-norm initial, final = 0.383265 4.12897e-11 Force max component initial, final = 0.263238 2.04364e-11 Final line search alpha, max atom move = 1 2.04364e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 87.00 Neigh | 0.009428 | 0.009428 | 0.009428 | 0.0 | 0.79 Comm | 0.019297 | 0.019297 | 0.019297 | 0.0 | 1.62 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.06 Other | | 0.1251 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 481026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481026 -515.86382 -515.86382 200.6627 -355.6126 226.65645 730.94424 -515.86382 0 481100 -515.86546 -515.86546 5.2509001 11.625892 -5.9475381 10.074346 -515.86546 0 481200 -515.86549 -515.86549 0.33050484 2.0195241 2.3468092 -3.3748188 -515.86549 0 481300 -515.86549 -515.86549 0.023031433 -0.37809763 0.54455954 -0.097367613 -515.86549 0 481370 -515.86549 -515.86549 0.00022812329 0.023558939 -0.011371663 -0.011502906 -515.86549 0 Loop time of 0.743371 on 1 procs for 344 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 = -515.863819222 -515.865487577 -515.865487577 Force two-norm initial, final = 0.695213 2.29543e-05 Force max component initial, final = 0.577676 1.86253e-05 Final line search alpha, max atom move = 1 1.86253e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6278 | 0.6278 | 0.6278 | 0.0 | 84.45 Neigh | 0.029572 | 0.029572 | 0.029572 | 0.0 | 3.98 Comm | 0.011256 | 0.011256 | 0.011256 | 0.0 | 1.51 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.05 Other | | 0.07432 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481370 -515.78991 -515.78991 315.6419 -341.25627 251.02858 1037.1534 -515.78991 0 481400 -515.79287 -515.79287 -27.567559 -44.656652 -23.314171 -14.731854 -515.79287 0 481500 -515.79308 -515.79308 9.2544022 8.9199649 6.5839675 12.259274 -515.79308 0 481600 -515.79308 -515.79308 -1.2276035 -0.49937685 -1.8327231 -1.3507105 -515.79308 0 481700 -515.79308 -515.79308 -0.33188818 -0.22243648 -0.33890076 -0.43432731 -515.79308 0 481800 -515.79308 -515.79308 0.00073344431 0.00051398164 0.000797881 0.0008884703 -515.79308 0 481869 -515.79308 -515.79308 -1.8184099e-05 -3.5987177e-05 2.4050305e-06 -2.0970152e-05 -515.79308 0 Loop time of 0.923215 on 1 procs for 499 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 = -515.789907061 -515.793083213 -515.793083213 Force two-norm initial, final = 0.926672 3.34134e-08 Force max component initial, final = 0.819783 2.84565e-08 Final line search alpha, max atom move = 1 2.84565e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71914 | 0.71914 | 0.71914 | 0.0 | 77.90 Neigh | 0.11455 | 0.11455 | 0.11455 | 0.0 | 12.41 Comm | 0.016605 | 0.016605 | 0.016605 | 0.0 | 1.80 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.06 Other | | 0.0723 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481869 -515.70942 -515.70942 386.41339 -289.51988 252.7951 1195.9649 -515.70942 0 481900 -515.71323 -515.71323 4.0643062 46.391631 -32.401877 -1.7968349 -515.71323 0 482000 -515.71348 -515.71348 15.25439 2.2352672 41.299569 2.2283335 -515.71348 0 482100 -515.71349 -515.71349 -0.65400985 -1.2622448 -0.37143322 -0.32835149 -515.71349 0 482200 -515.71349 -515.71349 -0.22212516 -0.060048879 -0.16969083 -0.43663578 -515.71349 0 482300 -515.71349 -515.71349 0.034665938 0.1690753 -0.063677153 -0.0014003346 -515.71349 0 482400 -515.71349 -515.71349 0.021205699 0.023620213 0.077400871 -0.037403987 -515.71349 0 482500 -515.71349 -515.71349 0.04065996 0.0055869741 0.069370916 0.04702199 -515.71349 0 482600 -515.71349 -515.71349 0.00014628419 -0.00016258985 -0.00016031088 0.00076175329 -515.71349 0 482611 -515.71349 -515.71349 -0.00045553958 -0.00031372282 -0.00040613535 -0.00064676058 -515.71349 0 Loop time of 1.17859 on 1 procs for 742 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 = -515.709416378 -515.713490724 -515.713490724 Force two-norm initial, final = 1.04017 8.37283e-07 Force max component initial, final = 0.945502 5.11261e-07 Final line search alpha, max atom move = 1 5.11261e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 87.08 Neigh | 0.040334 | 0.040334 | 0.040334 | 0.0 | 3.42 Comm | 0.036954 | 0.036954 | 0.036954 | 0.0 | 3.14 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.06 Other | | 0.07412 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 482611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482611 -515.63202 -515.63202 420.11629 -204.78776 238.53163 1226.605 -515.63202 0 482700 -515.63617 -515.63617 -1.4387534 -23.289248 47.478106 -28.505119 -515.63617 0 482800 -515.6362 -515.6362 3.1038643 1.1106595 4.450192 3.7507414 -515.6362 0 482900 -515.6362 -515.6362 -0.74468627 1.3504621 -2.8218405 -0.76268043 -515.6362 0 483000 -515.6362 -515.6362 -0.030794887 -0.02987825 -0.019796031 -0.04271038 -515.6362 0 483077 -515.6362 -515.6362 -0.00075460553 0.0021682834 -0.0044831329 5.1032834e-05 -515.6362 0 Loop time of 0.649573 on 1 procs for 466 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 = -515.632021176 -515.636199008 -515.636199008 Force two-norm initial, final = 1.0485 4.64713e-06 Force max component initial, final = 0.96997 3.546e-06 Final line search alpha, max atom move = 1 3.546e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53465 | 0.53465 | 0.53465 | 0.0 | 82.31 Neigh | 0.029687 | 0.029687 | 0.029687 | 0.0 | 4.57 Comm | 0.033844 | 0.033844 | 0.033844 | 0.0 | 5.21 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.07 Other | | 0.05086 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 483077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483077 -515.56469 -515.56469 428.83974 -91.116748 215.50671 1162.1292 -515.56469 0 483100 -515.56807 -515.56807 4.869398 52.492628 -129.21683 91.332399 -515.56807 0 483200 -515.56836 -515.56836 -23.211128 -22.166639 -4.095018 -43.371725 -515.56836 0 483300 -515.56837 -515.56837 -1.4276552 1.9029035 -2.6350879 -3.5507812 -515.56837 0 483400 -515.56837 -515.56837 -0.22661007 0.26696747 -1.1341688 0.18737116 -515.56837 0 483500 -515.56837 -515.56837 0.0074376808 0.036575606 -0.018882826 0.0046202617 -515.56837 0 483600 -515.56837 -515.56837 0.00024807882 0.00019793419 0.00022104168 0.00032526058 -515.56837 0 483665 -515.56837 -515.56837 -4.7284417e-05 -4.739761e-05 -4.4107208e-05 -5.0348435e-05 -515.56837 0 Loop time of 0.875255 on 1 procs for 588 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 = -515.564693594 -515.568366324 -515.568366324 Force two-norm initial, final = 0.980809 6.49721e-08 Force max component initial, final = 0.919242 3.98238e-08 Final line search alpha, max atom move = 1 3.98238e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70768 | 0.70768 | 0.70768 | 0.0 | 80.85 Neigh | 0.03048 | 0.03048 | 0.03048 | 0.0 | 3.48 Comm | 0.046812 | 0.046812 | 0.046812 | 0.0 | 5.35 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.07 Other | | 0.08953 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483665 -515.51054 -515.51054 331.35883 -141.55849 155.81336 979.82163 -515.51054 0 483700 -515.51292 -515.51292 25.543796 35.592779 -1.9864771 43.025087 -515.51292 0 483800 -515.51307 -515.51307 3.5654408 9.7004219 2.5170595 -1.521159 -515.51307 0 483900 -515.51307 -515.51307 -4.3418465 -9.4183716 -3.9493381 0.34217038 -515.51307 0 484000 -515.51307 -515.51307 -0.36464532 0.20245483 -0.7983033 -0.49808748 -515.51307 0 484100 -515.51307 -515.51307 -0.015379982 0.019488375 -0.060316571 -0.0053117517 -515.51307 0 484168 -515.51307 -515.51307 -0.0041278988 0.012241599 -0.019947344 -0.0046779507 -515.51307 0 Loop time of 0.692482 on 1 procs for 503 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 = -515.510537715 -515.51307382 -515.51307382 Force two-norm initial, final = 0.826824 1.89424e-05 Force max component initial, final = 0.775262 1.57864e-05 Final line search alpha, max atom move = 1 1.57864e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5451 | 0.5451 | 0.5451 | 0.0 | 78.72 Neigh | 0.083191 | 0.083191 | 0.083191 | 0.0 | 12.01 Comm | 0.01591 | 0.01591 | 0.01591 | 0.0 | 2.30 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.07 Other | | 0.04766 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 484168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484168 -515.46999 -515.46999 297.9666 -37.487002 122.81673 808.57005 -515.46999 0 484200 -515.47155 -515.47155 17.09877 69.447185 -22.352584 4.2017105 -515.47155 0 484300 -515.47166 -515.47166 0.30435674 1.2936991 -0.56381492 0.18318599 -515.47166 0 484400 -515.47166 -515.47166 -0.79343294 -1.2447662 0.63894112 -1.7744738 -515.47166 0 484500 -515.47166 -515.47166 -0.029678157 0.067569165 -0.070340192 -0.086263442 -515.47166 0 484600 -515.47166 -515.47166 -0.0035456535 -0.0028309883 -0.0039927117 -0.0038132606 -515.47166 0 484631 -515.47166 -515.47166 2.0402179e-05 -9.6572725e-05 -1.588675e-05 0.00017366601 -515.47166 0 Loop time of 0.575925 on 1 procs for 463 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 = -515.469994404 -515.471658654 -515.471658654 Force two-norm initial, final = 0.673674 1.87502e-07 Force max component initial, final = 0.639912 1.37438e-07 Final line search alpha, max atom move = 1 1.37438e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46845 | 0.46845 | 0.46845 | 0.0 | 81.34 Neigh | 0.031516 | 0.031516 | 0.031516 | 0.0 | 5.47 Comm | 0.015936 | 0.015936 | 0.015936 | 0.0 | 2.77 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.10 Other | | 0.05933 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 484631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484631 -515.44501 -515.44501 242.93472 40.144687 87.38473 601.27473 -515.44501 0 484700 -515.44587 -515.44587 -9.4062531 -37.427299 25.437356 -16.228816 -515.44587 0 484800 -515.44589 -515.44589 -0.8192565 -1.8747761 -0.087297462 -0.49569594 -515.44589 0 484900 -515.44589 -515.44589 -0.64750558 0.48641016 -0.50067011 -1.9282568 -515.44589 0 485000 -515.44589 -515.44589 -0.0020940805 -0.093840409 0.63174231 -0.54418414 -515.44589 0 485100 -515.44589 -515.44589 -0.0083397698 -0.0090717048 -0.007232943 -0.0087146617 -515.44589 0 485200 -515.44589 -515.44589 -0.00071694838 -0.00052852406 -2.6314095e-05 -0.001596007 -515.44589 0 485261 -515.44589 -515.44589 2.8085131e-05 -0.00014086796 -2.4267365e-05 0.00024939072 -515.44589 0 Loop time of 0.883945 on 1 procs for 630 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 = -515.445012161 -515.445887632 -515.445887632 Force two-norm initial, final = 0.498573 2.28134e-07 Force max component initial, final = 0.475956 1.97411e-07 Final line search alpha, max atom move = 1 1.97411e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74534 | 0.74534 | 0.74534 | 0.0 | 84.32 Neigh | 0.025362 | 0.025362 | 0.025362 | 0.0 | 2.87 Comm | 0.021636 | 0.021636 | 0.021636 | 0.0 | 2.45 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.07 Other | | 0.09083 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 485261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485261 -515.43412 -515.43412 110.87807 -34.382511 42.102079 324.91463 -515.43412 0 485300 -515.43432 -515.43432 -10.028929 -29.753487 13.275905 -13.609206 -515.43432 0 485400 -515.43434 -515.43434 4.7834665 4.2837859 9.8444842 0.22212943 -515.43434 0 485500 -515.43434 -515.43434 0.52561454 1.4632312 -0.34109714 0.45470953 -515.43434 0 485600 -515.43434 -515.43434 0.2391296 0.49382731 0.077761063 0.14580044 -515.43434 0 485700 -515.43434 -515.43434 0.013310765 0.037512958 -0.042389705 0.044809043 -515.43434 0 485800 -515.43434 -515.43434 0.00031675187 0.00022098297 0.00047882029 0.00025045234 -515.43434 0 485814 -515.43434 -515.43434 0.00041895159 0.00028446217 0.00070308113 0.00026931146 -515.43434 0 Loop time of 0.821515 on 1 procs for 553 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 = -515.434116595 -515.434344006 -515.434344006 Force two-norm initial, final = 0.267173 6.39432e-07 Force max component initial, final = 0.25724 5.5669e-07 Final line search alpha, max atom move = 1 5.5669e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68003 | 0.68003 | 0.68003 | 0.0 | 82.78 Neigh | 0.026808 | 0.026808 | 0.026808 | 0.0 | 3.26 Comm | 0.028827 | 0.028827 | 0.028827 | 0.0 | 3.51 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.10 Other | | 0.08484 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 485814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485814 -515.43595 -515.43595 -9.7227054 19.603954 -15.442023 -33.330047 -515.43595 0 485900 -515.43596 -515.43596 -0.93331288 0.28554404 -2.1666505 -0.91883215 -515.43596 0 486000 -515.43596 -515.43596 -0.12060776 -0.41270906 0.11182406 -0.060938286 -515.43596 0 486100 -515.43596 -515.43596 -0.032745486 0.050048404 -0.10507138 -0.043213478 -515.43596 0 486135 -515.43596 -515.43596 0.018792526 -0.0054114528 0.061920126 -0.00013109656 -515.43596 0 Loop time of 0.52246 on 1 procs for 321 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 = -515.435952901 -515.435956822 -515.435956822 Force two-norm initial, final = 0.0342243 5.4084e-05 Force max component initial, final = 0.0263902 4.90273e-05 Final line search alpha, max atom move = 1 4.90273e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45588 | 0.45588 | 0.45588 | 0.0 | 87.26 Neigh | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 0.39 Comm | 0.0095727 | 0.0095727 | 0.0095727 | 0.0 | 1.83 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.07 Other | | 0.05456 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 486135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486135 -515.45 -515.45 -77.147203 69.469487 -48.20871 -252.70239 -515.45 0 486200 -515.45021 -515.45021 -3.0847926 -2.9917082 -2.9876965 -3.274973 -515.45021 0 486300 -515.45021 -515.45021 -0.62500509 -0.60316413 -0.2344465 -1.0374046 -515.45021 0 486400 -515.45021 -515.45021 -0.16324905 -0.067005152 -0.092301107 -0.33044088 -515.45021 0 486500 -515.45021 -515.45021 0.033009072 -0.0016868839 0.031284794 0.069429304 -515.45021 0 486600 -515.45021 -515.45021 -0.0005829695 0.0055668067 -0.0044277508 -0.0028879644 -515.45021 0 486700 -515.45021 -515.45021 -5.2730198e-07 -1.7067476e-06 -2.0089154e-06 2.1337571e-06 -515.45021 0 486800 -515.45021 -515.45021 5.9000431e-09 7.9048183e-08 -4.3551682e-08 -1.7796372e-08 -515.45021 0 486830 -515.45021 -515.45021 9.3725575e-09 2.8376836e-08 3.7974797e-09 -4.0566429e-09 -515.45021 0 Loop time of 1.33267 on 1 procs for 695 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 = -515.450000723 -515.450209722 -515.450209722 Force two-norm initial, final = 0.22102 2.95149e-11 Force max component initial, final = 0.200084 2.24661e-11 Final line search alpha, max atom move = 1 2.24661e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1246 | 1.1246 | 1.1246 | 0.0 | 84.38 Neigh | 0.03075 | 0.03075 | 0.03075 | 0.0 | 2.31 Comm | 0.05189 | 0.05189 | 0.05189 | 0.0 | 3.89 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.1246 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 486830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486830 -515.47783 -515.47783 -198.529 -26.02223 -82.938767 -486.62601 -515.47783 0 486900 -515.47862 -515.47862 -0.38020342 -4.1066719 -1.2910203 4.2570819 -515.47862 0 487000 -515.47863 -515.47863 0.77174923 0.88772731 1.0136521 0.41386826 -515.47863 0 487100 -515.47863 -515.47863 0.42087078 0.31310005 0.7977301 0.15178219 -515.47863 0 487200 -515.47863 -515.47863 1.0982079 1.7777604 0.24777016 1.2690933 -515.47863 0 487300 -515.47863 -515.47863 0.1782403 0.39652512 -0.045490972 0.18368675 -515.47863 0 487400 -515.47863 -515.47863 0.0065889909 0.012639632 0.015804758 -0.0086774172 -515.47863 0 487467 -515.47863 -515.47863 -0.0024245915 -0.0034531301 -0.0029611276 -0.0008595167 -515.47863 0 Loop time of 0.823998 on 1 procs for 637 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 = -515.477829813 -515.478632284 -515.478632284 Force two-norm initial, final = 0.412287 4.73334e-06 Force max component initial, final = 0.385275 2.73354e-06 Final line search alpha, max atom move = 1 2.73354e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70892 | 0.70892 | 0.70892 | 0.0 | 86.03 Neigh | 0.021642 | 0.021642 | 0.021642 | 0.0 | 2.63 Comm | 0.031789 | 0.031789 | 0.031789 | 0.0 | 3.86 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.08 Other | | 0.06085 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 487467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487467 -515.51989 -515.51989 -226.3747 76.46879 -108.9757 -646.61718 -515.51989 0 487500 -515.52125 -515.52125 -50.27584 -50.461115 6.9059344 -107.27234 -515.52125 0 487600 -515.52135 -515.52135 0.32106056 1.5587816 -3.4988654 2.9032656 -515.52135 0 487700 -515.52136 -515.52136 -1.1381107 -1.6661607 -1.4888295 -0.25934194 -515.52136 0 487800 -515.52136 -515.52136 -0.19920883 -0.0054474441 -0.48638243 -0.10579661 -515.52136 0 487900 -515.52136 -515.52136 -0.37213314 -0.31476018 -0.80265089 0.0010116487 -515.52136 0 487967 -515.52136 -515.52136 0.0012889817 0.0054129555 -0.0011127979 -0.0004332125 -515.52136 0 Loop time of 0.866456 on 1 procs for 500 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 = -515.519891425 -515.521355833 -515.521355833 Force two-norm initial, final = 0.551265 7.44949e-06 Force max component initial, final = 0.511867 4.284e-06 Final line search alpha, max atom move = 1 4.284e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69733 | 0.69733 | 0.69733 | 0.0 | 80.48 Neigh | 0.03237 | 0.03237 | 0.03237 | 0.0 | 3.74 Comm | 0.068516 | 0.068516 | 0.068516 | 0.0 | 7.91 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.07 Other | | 0.06755 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 487967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487967 -515.57412 -515.57412 -264.06774 135.30833 -139.67505 -787.83649 -515.57412 0 488000 -515.57609 -515.57609 -239.77357 -215.53796 -215.4248 -288.35795 -515.57609 0 488100 -515.57637 -515.57637 -1.2255331 2.8466915 7.0867302 -13.610021 -515.57637 0 488200 -515.57637 -515.57637 1.3547934 1.6373698 1.6645015 0.76250893 -515.57637 0 488300 -515.57637 -515.57637 -0.92054079 -0.85390656 1.5986088 -3.5063246 -515.57637 0 488400 -515.57637 -515.57637 0.0074338437 0.11041066 0.021749523 -0.10985865 -515.57637 0 488463 -515.57637 -515.57637 1.9599604e-05 0.0021304188 0.00078115183 -0.0028527718 -515.57637 0 Loop time of 0.588732 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574122255 -515.576372585 -515.576372585 Force two-norm initial, final = 0.677946 3.2191e-06 Force max component initial, final = 0.623545 2.25797e-06 Final line search alpha, max atom move = 1 2.25797e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47818 | 0.47818 | 0.47818 | 0.0 | 81.22 Neigh | 0.041283 | 0.041283 | 0.041283 | 0.0 | 7.01 Comm | 0.017713 | 0.017713 | 0.017713 | 0.0 | 3.01 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.09 Other | | 0.05089 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488463 -515.6396 -515.6396 -326.64693 111.18764 -181.97436 -909.15407 -515.6396 0 488500 -515.64256 -515.64256 -5.9918194 -26.823598 12.997982 -4.1498428 -515.64256 0 488600 -515.64267 -515.64267 -10.094926 -13.410349 -17.153942 0.27951187 -515.64267 0 488700 -515.64268 -515.64268 -0.5067619 1.8043577 -1.2119207 -2.1127227 -515.64268 0 488800 -515.64268 -515.64268 -0.51754563 -1.3528286 0.7732254 -0.97303368 -515.64268 0 488900 -515.64268 -515.64268 0.028875716 0.056257141 0.080000149 -0.049630143 -515.64268 0 489000 -515.64268 -515.64268 0.055268217 0.079152824 0.06518278 0.021469048 -515.64268 0 489100 -515.64268 -515.64268 0.0024130959 -0.0033216388 0.0036187982 0.0069421284 -515.64268 0 489158 -515.64268 -515.64268 0.02393644 0.013332751 0.050752279 0.007724289 -515.64268 0 Loop time of 0.926188 on 1 procs for 695 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 = -515.639601629 -515.642677204 -515.642677204 Force two-norm initial, final = 0.781534 4.30465e-05 Force max component initial, final = 0.719408 4.01509e-05 Final line search alpha, max atom move = 1 4.01509e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79286 | 0.79286 | 0.79286 | 0.0 | 85.60 Neigh | 0.032141 | 0.032141 | 0.032141 | 0.0 | 3.47 Comm | 0.036624 | 0.036624 | 0.036624 | 0.0 | 3.95 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.08 Other | | 0.06371 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 489158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489158 -515.71251 -515.71251 -302.54581 212.16621 -194.80333 -925.00031 -515.71251 0 489200 -515.71562 -515.71562 78.118299 114.31569 -14.355838 134.39504 -515.71562 0 489300 -515.71582 -515.71582 2.8672275 6.3767847 4.9185511 -2.6936534 -515.71582 0 489400 -515.71582 -515.71582 0.2390035 0.9876052 0.44957691 -0.72017162 -515.71582 0 489500 -515.71582 -515.71582 0.27649493 0.51095276 -0.28772374 0.60625576 -515.71582 0 489600 -515.71582 -515.71582 -0.00090513709 -0.010628679 0.017565355 -0.0096520868 -515.71582 0 489602 -515.71582 -515.71582 -0.013195438 -0.011961315 -0.014978761 -0.012646239 -515.71582 0 Loop time of 0.694429 on 1 procs for 444 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 = -515.712508217 -515.715822357 -515.715822357 Force two-norm initial, final = 0.811119 1.85368e-05 Force max component initial, final = 0.731759 1.18474e-05 Final line search alpha, max atom move = 1 1.18474e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55726 | 0.55726 | 0.55726 | 0.0 | 80.25 Neigh | 0.072601 | 0.072601 | 0.072601 | 0.0 | 10.45 Comm | 0.01612 | 0.01612 | 0.01612 | 0.0 | 2.32 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.07 Other | | 0.04782 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 489602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489602 -515.7854 -515.7854 -253.65071 289.54096 -199.81706 -850.67603 -515.7854 0 489700 -515.78843 -515.78843 9.4273554 -8.8682697 12.042316 25.10802 -515.78843 0 489800 -515.78844 -515.78844 -0.66462513 -1.6254343 0.08239858 -0.45083964 -515.78844 0 489900 -515.78844 -515.78844 -0.026992729 -0.037987604 -0.028219556 -0.014771026 -515.78844 0 Loop time of 0.342541 on 1 procs for 298 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785402451 -515.788437779 -515.788437779 Force two-norm initial, final = 0.770942 5.82076e-05 Force max component initial, final = 0.672799 3.00325e-05 Final line search alpha, max atom move = 1 3.00325e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26787 | 0.26787 | 0.26787 | 0.0 | 78.20 Neigh | 0.035825 | 0.035825 | 0.035825 | 0.0 | 10.46 Comm | 0.010852 | 0.010852 | 0.010852 | 0.0 | 3.17 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.08 Other | | 0.02765 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489900 -515.85047 -515.85047 -252.56087 294.41699 -199.35407 -852.74553 -515.85047 0 490000 -515.85301 -515.85301 -19.796995 35.730308 -71.872194 -23.2491 -515.85301 0 490100 -515.85309 -515.85309 0.099565919 1.655775 1.128885 -2.4859623 -515.85309 0 490200 -515.85309 -515.85309 0.0038870882 -0.066106078 0.063245819 0.014521524 -515.85309 0 490300 -515.85309 -515.85309 -0.10716613 -0.08290446 -0.095862414 -0.14273153 -515.85309 0 490400 -515.85309 -515.85309 0.0029612864 0.0032631989 0.0027442304 0.00287643 -515.85309 0 490500 -515.85309 -515.85309 -4.8947643e-05 -5.1393132e-05 -5.6784229e-05 -3.8665567e-05 -515.85309 0 490542 -515.85309 -515.85309 7.6133972e-07 1.2427246e-07 1.7824246e-06 3.7732207e-07 -515.85309 0 Loop time of 0.863072 on 1 procs for 642 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 = -515.850469666 -515.853089131 -515.853089131 Force two-norm initial, final = 0.764092 1.90676e-09 Force max component initial, final = 0.674287 1.40922e-09 Final line search alpha, max atom move = 1 1.40922e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72628 | 0.72628 | 0.72628 | 0.0 | 84.15 Neigh | 0.053936 | 0.053936 | 0.053936 | 0.0 | 6.25 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 2.54 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.09 Other | | 0.0601 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 490542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490542 -515.89826 -515.89826 -152.07667 311.54541 -177.60077 -590.17465 -515.89826 0 490600 -515.89939 -515.89939 -7.591095 -8.0572928 -4.417534 -10.298458 -515.89939 0 490700 -515.89942 -515.89942 -0.65860166 -0.34731141 -0.93647654 -0.69201704 -515.89942 0 490800 -515.89942 -515.89942 -0.29053705 0.12505446 0.52243005 -1.5190957 -515.89942 0 490900 -515.89942 -515.89942 -0.18910439 -0.54087276 -0.12845153 0.10201114 -515.89942 0 491000 -515.89942 -515.89942 -0.11608709 0.097977952 -0.27953755 -0.16670166 -515.89942 0 491050 -515.89942 -515.89942 -0.00042032284 -0.0041057218 0.0018242213 0.001020532 -515.89942 0 Loop time of 0.677102 on 1 procs for 508 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 = -515.898261184 -515.899419445 -515.899419445 Force two-norm initial, final = 0.566369 7.51598e-06 Force max component initial, final = 0.466566 3.24481e-06 Final line search alpha, max atom move = 1 3.24481e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53062 | 0.53062 | 0.53062 | 0.0 | 78.37 Neigh | 0.077054 | 0.077054 | 0.077054 | 0.0 | 11.38 Comm | 0.017208 | 0.017208 | 0.017208 | 0.0 | 2.54 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.08 Other | | 0.05156 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 491050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491050 -515.91615 -515.91615 -42.391549 268.94463 -135.63234 -260.48694 -515.91615 0 491100 -515.91631 -515.91631 -0.60313342 2.9415956 7.1462875 -11.897283 -515.91631 0 491200 -515.91631 -515.91631 -0.40914545 -0.52299828 1.4093087 -2.1137468 -515.91631 0 491300 -515.91631 -515.91631 -0.10263126 0.1682006 -0.23892334 -0.23717104 -515.91631 0 491400 -515.91631 -515.91631 -0.031905986 -0.036981087 0.12639886 -0.18513573 -515.91631 0 491500 -515.91631 -515.91631 3.176121e-06 0.00015132384 -0.00011354455 -2.8250926e-05 -515.91631 0 491600 -515.91631 -515.91631 -5.200682e-06 3.0571303e-06 -9.8554413e-06 -8.8037351e-06 -515.91631 0 491700 -515.91631 -515.91631 -6.0872867e-09 6.7826987e-09 -1.7683618e-08 -7.3609407e-09 -515.91631 0 491703 -515.91631 -515.91631 -1.9591958e-08 1.0523348e-08 -7.8956763e-09 -6.1403546e-08 -515.91631 0 Loop time of 0.922237 on 1 procs for 653 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 = -515.916150915 -515.916314538 -515.916314538 Force two-norm initial, final = 0.318134 4.99491e-11 Force max component initial, final = 0.212591 4.85405e-11 Final line search alpha, max atom move = 1 4.85405e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80744 | 0.80744 | 0.80744 | 0.0 | 87.55 Neigh | 0.02057 | 0.02057 | 0.02057 | 0.0 | 2.23 Comm | 0.028999 | 0.028999 | 0.028999 | 0.0 | 3.14 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.08 Other | | 0.06437 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 491703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491703 -515.897 -515.897 135.89278 216.07378 -81.657221 273.26179 -515.897 0 491800 -515.89734 -515.89734 -2.3284358 -2.7228609 -1.6011982 -2.6612483 -515.89734 0 491900 -515.89734 -515.89734 -1.2572071 -1.6154053 -1.1456712 -1.0105449 -515.89734 0 492000 -515.89734 -515.89734 0.18795851 0.25639944 0.025738944 0.28173713 -515.89734 0 492100 -515.89734 -515.89734 -0.00059283969 0.0024555032 0.0041689451 -0.0084029674 -515.89734 0 492200 -515.89734 -515.89734 0.00015190349 0.00015954907 0.00010581489 0.0001903465 -515.89734 0 492300 -515.89734 -515.89734 -8.1887123e-07 -2.4329872e-06 -2.7491465e-07 2.5128814e-07 -515.89734 0 492400 -515.89734 -515.89734 -5.7913098e-08 -1.4384957e-07 -8.8474646e-08 5.8584926e-08 -515.89734 0 492436 -515.89734 -515.89734 -4.4185209e-08 -4.5352491e-08 -5.0441834e-08 -3.6761303e-08 -515.89734 0 Loop time of 0.783419 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897004052 -515.89733707 -515.89733707 Force two-norm initial, final = 0.297298 6.47429e-11 Force max component initial, final = 0.215997 3.98768e-11 Final line search alpha, max atom move = 1 3.98768e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67353 | 0.67353 | 0.67353 | 0.0 | 85.97 Neigh | 0.015508 | 0.015508 | 0.015508 | 0.0 | 1.98 Comm | 0.022395 | 0.022395 | 0.022395 | 0.0 | 2.86 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.10 Other | | 0.07107 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 492436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492436 -515.83997 -515.83997 262.13085 74.932595 -77.909725 789.36969 -515.83997 0 492500 -515.84203 -515.84203 12.880924 2.6926228 1.2443956 34.705752 -515.84203 0 492600 -515.84207 -515.84207 -4.6205185 -3.4912192 -2.3494974 -8.020839 -515.84207 0 492700 -515.84207 -515.84207 1.1000567 -0.93351698 3.0596159 1.1740713 -515.84207 0 492800 -515.84207 -515.84207 -0.0048202863 -0.047285727 -0.038332071 0.071156939 -515.84207 0 492900 -515.84207 -515.84207 0.00044327998 9.7808097e-05 0.00064647258 0.00058555926 -515.84207 0 493000 -515.84207 -515.84207 -3.4160258e-07 -8.8799421e-06 5.0683785e-05 -4.282865e-05 -515.84207 0 493031 -515.84207 -515.84207 -2.6258163e-06 -7.0335254e-06 -4.67779e-06 3.8338665e-06 -515.84207 0 Loop time of 0.832366 on 1 procs for 595 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 = -515.839967951 -515.842066231 -515.842066231 Force two-norm initial, final = 0.6684 7.61006e-09 Force max component initial, final = 0.624002 5.56125e-09 Final line search alpha, max atom move = 1 5.56125e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71568 | 0.71568 | 0.71568 | 0.0 | 85.98 Neigh | 0.026087 | 0.026087 | 0.026087 | 0.0 | 3.13 Comm | 0.019701 | 0.019701 | 0.019701 | 0.0 | 2.37 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.08 Other | | 0.0701 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 493031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493031 -515.75209 -515.75209 374.62302 -16.032347 -58.830756 1198.7322 -515.75209 0 493100 -515.75684 -515.75684 -11.837271 -16.379361 -54.142243 35.009792 -515.75684 0 493200 -515.75692 -515.75692 -1.1283983 -2.3160348 -1.7331882 0.66402816 -515.75692 0 493300 -515.75692 -515.75692 -2.885969 -2.909378 -4.4255967 -1.3229324 -515.75692 0 493400 -515.75692 -515.75692 0.19609348 0.51886619 -1.7547291 1.8241434 -515.75692 0 493500 -515.75692 -515.75692 -0.038684481 -0.0979235 -0.074324146 0.056194202 -515.75692 0 493600 -515.75692 -515.75692 -0.036900414 -0.019772766 -0.0065255386 -0.084402937 -515.75692 0 493700 -515.75692 -515.75692 0.0022763593 0.011452635 0.00015805745 -0.0047816148 -515.75692 0 493729 -515.75692 -515.75692 0.0036179689 0.0074839659 0.00094228896 0.0024276519 -515.75692 0 Loop time of 1.33422 on 1 procs for 698 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 = -515.752088903 -515.756918413 -515.756918413 Force two-norm initial, final = 1.00722 6.45437e-06 Force max component initial, final = 0.947767 5.91938e-06 Final line search alpha, max atom move = 1 5.91938e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1382 | 1.1382 | 1.1382 | 0.0 | 85.31 Neigh | 0.033171 | 0.033171 | 0.033171 | 0.0 | 2.49 Comm | 0.02812 | 0.02812 | 0.02812 | 0.0 | 2.11 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.06 Other | | 0.1338 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 493729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493729 -515.64568 -515.64568 463.08061 -85.298965 -8.8295293 1483.3703 -515.64568 0 493800 -515.65292 -515.65292 48.907273 -23.96831 63.01417 107.67596 -515.65292 0 493900 -515.65296 -515.65296 -0.94540927 -1.0442971 -1.1154236 -0.67650719 -515.65296 0 494000 -515.65296 -515.65296 0.32211937 -0.33844631 1.299421 0.0053834437 -515.65296 0 494100 -515.65296 -515.65296 0.016053336 0.079695312 -0.0727257 0.041190396 -515.65296 0 494200 -515.65296 -515.65296 0.0022431422 -0.00031050401 -0.00098518194 0.0080251125 -515.65296 0 494288 -515.65296 -515.65296 6.2930484e-05 6.9516337e-05 6.1230461e-05 5.8044655e-05 -515.65296 0 Loop time of 0.660386 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.645680575 -515.652957772 -515.652957772 Force two-norm initial, final = 1.2466 1.22918e-07 Force max component initial, final = 1.17312 5.50046e-08 Final line search alpha, max atom move = 1 5.50046e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5361 | 0.5361 | 0.5361 | 0.0 | 81.18 Neigh | 0.045043 | 0.045043 | 0.045043 | 0.0 | 6.82 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 3.12 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.10 Other | | 0.05788 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494288 -515.5331 -515.5331 519.83224 -118.41372 33.711697 1644.1987 -515.5331 0 494300 -515.54017 -515.54017 91.189004 655.38002 38.054459 -419.86746 -515.54017 0 494400 -515.54177 -515.54177 39.624349 38.304774 83.66268 -3.0944073 -515.54177 0 494500 -515.5418 -515.5418 3.0330247 1.8128975 3.6968497 3.5893269 -515.5418 0 494600 -515.54181 -515.54181 -0.71011592 -1.9047913 -0.65105979 0.42550335 -515.54181 0 494700 -515.54181 -515.54181 -0.34525586 -0.40052319 -0.36775796 -0.26748642 -515.54181 0 494800 -515.54181 -515.54181 0.0001716541 -0.0016643763 0.00031424201 0.0018650966 -515.54181 0 494900 -515.54181 -515.54181 1.567117e-06 1.1324349e-05 1.3665204e-05 -2.0288202e-05 -515.54181 0 494977 -515.54181 -515.54181 -1.3921382e-07 -1.8590356e-09 -8.1465814e-07 3.9887572e-07 -515.54181 0 Loop time of 0.931732 on 1 procs for 689 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 = -515.533095434 -515.541806277 -515.541806277 Force two-norm initial, final = 1.38121 7.28055e-10 Force max component initial, final = 1.30076 6.44732e-10 Final line search alpha, max atom move = 1 6.44732e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75714 | 0.75714 | 0.75714 | 0.0 | 81.26 Neigh | 0.059989 | 0.059989 | 0.059989 | 0.0 | 6.44 Comm | 0.025167 | 0.025167 | 0.025167 | 0.0 | 2.70 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.08 Other | | 0.0885 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 494977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494977 -515.42423 -515.42423 552.87397 -111.44797 69.328458 1700.7414 -515.42423 0 495000 -515.43226 -515.43226 -61.449842 -9.4357195 14.26684 -189.18065 -515.43226 0 495100 -515.43327 -515.43327 -2.0971094 -16.349702 -9.3307167 19.389091 -515.43327 0 495200 -515.43328 -515.43328 2.139293 4.6423971 4.1392765 -2.3637946 -515.43328 0 495300 -515.43328 -515.43328 0.49194258 0.56978238 -1.4247083 2.3307537 -515.43328 0 495400 -515.43328 -515.43328 0.010832225 0.03800838 -0.030478669 0.024966965 -515.43328 0 495500 -515.43328 -515.43328 0.00099532272 0.0040301891 -0.0011438596 9.9638612e-05 -515.43328 0 495597 -515.43328 -515.43328 -0.0001129706 -0.00010704427 -0.00019230604 -3.9561489e-05 -515.43328 0 Loop time of 0.939172 on 1 procs for 620 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.424225473 -515.433283183 -515.433283183 Force two-norm initial, final = 1.42535 1.77761e-07 Force max component initial, final = 1.34603 1.5226e-07 Final line search alpha, max atom move = 1 1.5226e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78777 | 0.78777 | 0.78777 | 0.0 | 83.88 Neigh | 0.048455 | 0.048455 | 0.048455 | 0.0 | 5.16 Comm | 0.021301 | 0.021301 | 0.021301 | 0.0 | 2.27 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.08 Other | | 0.08082 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 495597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495597 -515.39631 -515.39631 176.59184 58.993495 -66.081874 536.8639 -515.39631 0 495600 -515.39655 -515.39655 307.8658 -77.587783 143.89835 857.28685 -515.39655 0 495700 -515.39725 -515.39725 -3.5611452 1.8551775 -4.9837156 -7.5548974 -515.39725 0 495800 -515.39726 -515.39726 1.3241849 1.6766092 0.34413663 1.9518087 -515.39726 0 495900 -515.39726 -515.39726 -0.30597501 -0.11310252 0.49440276 -1.2992253 -515.39726 0 496000 -515.39726 -515.39726 -0.019976511 -0.032162452 -0.039072559 0.011305478 -515.39726 0 496100 -515.39726 -515.39726 -0.026645355 0.062988037 -0.039927069 -0.10299703 -515.39726 0 496200 -515.39726 -515.39726 -0.040883732 -0.018036797 -0.042460543 -0.062153858 -515.39726 0 496295 -515.39726 -515.39726 0.0014727256 0.0016325803 0.0033626682 -0.00057707173 -515.39726 0 Loop time of 0.90402 on 1 procs for 698 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 = -515.396310896 -515.397255936 -515.397255936 Force two-norm initial, final = 0.454937 3.50389e-06 Force max component initial, final = 0.425082 2.66298e-06 Final line search alpha, max atom move = 1 2.66298e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78691 | 0.78691 | 0.78691 | 0.0 | 87.05 Neigh | 0.020872 | 0.020872 | 0.020872 | 0.0 | 2.31 Comm | 0.02305 | 0.02305 | 0.02305 | 0.0 | 2.55 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.08 Other | | 0.07232 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496295 -515.28941 -515.28941 517.60249 -98.880662 50.906091 1600.782 -515.28941 0 496300 -515.29472 -515.29472 -710.47764 -664.88368 -699.2611 -767.28815 -515.29472 0 496400 -515.2972 -515.2972 1.6834174 5.0797908 -0.20038841 0.17084992 -515.2972 0 496500 -515.29722 -515.29722 1.074122 0.78483749 1.778804 0.65872458 -515.29722 0 496600 -515.29722 -515.29722 -0.26672314 0.44742411 -0.2629314 -0.98466213 -515.29722 0 496700 -515.29722 -515.29722 -0.76219365 -0.19023746 -1.8681642 -0.22817932 -515.29722 0 496800 -515.29722 -515.29722 -0.50155337 -0.67713807 0.71870951 -1.5462316 -515.29722 0 496900 -515.29722 -515.29722 -0.32101318 -0.51161191 0.13117282 -0.58260045 -515.29722 0 497000 -515.29722 -515.29722 -0.47100719 -0.61535946 -0.42793571 -0.36972639 -515.29722 0 497100 -515.29722 -515.29722 -0.008923991 -0.02344122 -0.0060807642 0.0027500114 -515.29722 0 497200 -515.29722 -515.29722 -0.00012563596 -0.00032327579 0.00085404534 -0.00090767744 -515.29722 0 497300 -515.29722 -515.29722 -2.4721843e-05 -9.073064e-05 -8.5786658e-06 2.5143777e-05 -515.29722 0 497400 -515.29722 -515.29722 -7.0997401e-07 8.4947012e-07 -6.6454301e-07 -2.3148492e-06 -515.29722 0 497450 -515.29722 -515.29722 1.2320702e-09 -3.4131133e-08 -4.5454829e-08 8.3282173e-08 -515.29722 0 Loop time of 1.76482 on 1 procs for 1155 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 = -515.289411301 -515.297222064 -515.297222064 Force two-norm initial, final = 1.34244 8.02243e-11 Force max component initial, final = 1.26765 6.59458e-11 Final line search alpha, max atom move = 1 6.59458e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5683 | 1.5683 | 1.5683 | 0.0 | 88.86 Neigh | 0.036038 | 0.036038 | 0.036038 | 0.0 | 2.04 Comm | 0.035246 | 0.035246 | 0.035246 | 0.0 | 2.00 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.07 Other | | 0.1238 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 497450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497450 -515.20206 -515.20206 431.54439 -156.8558 33.305114 1418.1838 -515.20206 0 497500 -515.208 -515.208 -16.428544 -22.611471 -16.891877 -9.7822826 -515.208 0 497600 -515.20816 -515.20816 -0.32851416 6.8936687 1.5441745 -9.4233857 -515.20816 0 497700 -515.20816 -515.20816 1.2131149 2.0308411 1.2643781 0.34412541 -515.20816 0 497800 -515.20816 -515.20816 -0.51170796 0.24258499 -0.47689781 -1.3008111 -515.20816 0 497900 -515.20816 -515.20816 -0.25774529 -0.97401382 0.34115913 -0.14038117 -515.20816 0 498000 -515.20816 -515.20816 -0.0034415335 0.0046403018 0.0016154267 -0.016580329 -515.20816 0 498100 -515.20816 -515.20816 -0.0021350612 -0.0018029243 -0.0039400372 -0.00066222225 -515.20816 0 498200 -515.20816 -515.20816 -7.7488623e-08 -1.4257529e-05 1.0885696e-05 3.1393671e-06 -515.20816 0 498274 -515.20816 -515.20816 -8.4350683e-10 -3.0782952e-09 -2.8548905e-09 3.4026653e-09 -515.20816 0 Loop time of 1.10416 on 1 procs for 824 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 = -515.202059366 -515.208160737 -515.208160737 Force two-norm initial, final = 1.1926 1.16483e-11 Force max component initial, final = 1.12349 3.05563e-12 Final line search alpha, max atom move = 1 3.05563e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94474 | 0.94474 | 0.94474 | 0.0 | 85.56 Neigh | 0.026568 | 0.026568 | 0.026568 | 0.0 | 2.41 Comm | 0.025412 | 0.025412 | 0.025412 | 0.0 | 2.30 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.08 Other | | 0.1064 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 498274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498274 -515.12709 -515.12709 383.57842 -116.82636 38.108849 1229.4528 -515.12709 0 498300 -515.13119 -515.13119 -12.421178 -73.22935 96.16631 -60.200495 -515.13119 0 498400 -515.13166 -515.13166 -4.3522479 -7.9595963 -1.6621531 -3.4349942 -515.13166 0 498500 -515.13167 -515.13167 -4.4424464 -4.3554072 -4.2923256 -4.6796064 -515.13167 0 498600 -515.13167 -515.13167 -2.0911887 -3.1936504 -3.7160244 0.63610884 -515.13167 0 498700 -515.13167 -515.13167 0.67080646 1.3178675 0.39564186 0.29891004 -515.13167 0 498800 -515.13167 -515.13167 0.13040555 0.32769652 0.0063520114 0.057168126 -515.13167 0 498900 -515.13167 -515.13167 0.11186396 0.025919929 0.25023105 0.059440889 -515.13167 0 498945 -515.13167 -515.13167 -0.063794427 -0.0025909432 -0.11617124 -0.072621093 -515.13167 0 Loop time of 1.25323 on 1 procs for 671 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 = -515.127085895 -515.131669425 -515.131669425 Force two-norm initial, final = 1.03193 0.000111855 Force max component initial, final = 0.974309 9.20896e-05 Final line search alpha, max atom move = 1 9.20896e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0377 | 1.0377 | 1.0377 | 0.0 | 82.81 Neigh | 0.070811 | 0.070811 | 0.070811 | 0.0 | 5.65 Comm | 0.034139 | 0.034139 | 0.034139 | 0.0 | 2.72 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.06 Other | | 0.1096 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498945 -515.06593 -515.06593 307.07656 -83.236105 2.6713603 1001.7944 -515.06593 0 499000 -515.06892 -515.06892 22.209678 -37.939273 51.041662 53.526645 -515.06892 0 499100 -515.06901 -515.06901 0.080553499 7.4824321 9.9010924 -17.141864 -515.06901 0 499200 -515.06901 -515.06901 -0.99077992 -1.3048049 -0.57812283 -1.0894121 -515.06901 0 499300 -515.06901 -515.06901 0.061672489 0.11965321 0.083391836 -0.018027585 -515.06901 0 499400 -515.06901 -515.06901 -0.077266409 -0.11488444 -0.031292291 -0.085622492 -515.06901 0 499424 -515.06901 -515.06901 0.00022154094 0.0016161601 0.0020328809 -0.0029844181 -515.06901 0 Loop time of 0.566305 on 1 procs for 479 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.065928305 -515.069011879 -515.069011879 Force two-norm initial, final = 0.839405 1.19592e-05 Force max component initial, final = 0.79414 3.1272e-06 Final line search alpha, max atom move = 1 3.1272e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44739 | 0.44739 | 0.44739 | 0.0 | 79.00 Neigh | 0.053811 | 0.053811 | 0.053811 | 0.0 | 9.50 Comm | 0.017764 | 0.017764 | 0.017764 | 0.0 | 3.14 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.09 Other | | 0.04674 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 499424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499424 -515.01965 -515.01965 236.28898 -30.482607 -29.263333 768.61287 -515.01965 0 499500 -515.02146 -515.02146 4.6452021 28.694402 -5.0075721 -9.7512239 -515.02146 0 499600 -515.02149 -515.02149 -0.087578085 -0.20738582 0.065461971 -0.1208104 -515.02149 0 499700 -515.02149 -515.02149 -0.019291255 -0.013030495 -0.026202351 -0.018640921 -515.02149 0 499800 -515.02149 -515.02149 -0.029027714 -0.0090609313 -0.043085606 -0.034936604 -515.02149 0 499829 -515.02149 -515.02149 0.00010190829 0.00069146408 -0.00069411556 0.00030837635 -515.02149 0 Loop time of 0.599016 on 1 procs for 405 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 = -515.019651186 -515.021486165 -515.021486165 Force two-norm initial, final = 0.64276 4.48605e-06 Force max component initial, final = 0.609451 1.05467e-06 Final line search alpha, max atom move = 1 1.05467e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49971 | 0.49971 | 0.49971 | 0.0 | 83.42 Neigh | 0.031294 | 0.031294 | 0.031294 | 0.0 | 5.22 Comm | 0.013611 | 0.013611 | 0.013611 | 0.0 | 2.27 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.07 Other | | 0.05389 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 499829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499829 -514.98875 -514.98875 197.6236 58.616046 -21.553994 555.80874 -514.98875 0 499900 -514.9897 -514.9897 -4.7667152 -15.59771 18.449252 -17.151688 -514.9897 0 500000 -514.98972 -514.98972 -1.0232739 1.0085794 -1.8158535 -2.2625477 -514.98972 0 500100 -514.98972 -514.98972 0.0010916504 0.0065603451 -0.0058097981 0.0025244042 -514.98972 0 500200 -514.98972 -514.98972 -0.00030482525 -0.00048257145 8.5515516e-06 -0.00044045585 -514.98972 0 500300 -514.98972 -514.98972 4.9427811e-07 4.7956886e-07 5.0912512e-07 4.9414037e-07 -514.98972 0 500363 -514.98972 -514.98972 -2.6295535e-08 8.6826001e-08 -1.0708107e-07 -5.863154e-08 -514.98972 0 Loop time of 0.815468 on 1 procs for 534 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.988745876 -514.989716642 -514.989716642 Force two-norm initial, final = 0.466625 1.20286e-10 Force max component initial, final = 0.440804 8.49405e-11 Final line search alpha, max atom move = 1 8.49405e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65658 | 0.65658 | 0.65658 | 0.0 | 80.52 Neigh | 0.021358 | 0.021358 | 0.021358 | 0.0 | 2.62 Comm | 0.037691 | 0.037691 | 0.037691 | 0.0 | 4.62 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.07 Other | | 0.09913 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500363 -514.97252 -514.97252 82.16319 -26.604895 -16.658523 289.75299 -514.97252 0 500400 -514.97278 -514.97278 -1.3671798 -12.51031 5.5634001 2.8453702 -514.97278 0 500500 -514.97279 -514.97279 -0.57502563 0.75473136 -3.1990006 0.71919239 -514.97279 0 500600 -514.97279 -514.97279 0.60188573 0.35344156 0.3968181 1.0553975 -514.97279 0 500700 -514.97279 -514.97279 -0.037521868 0.34128498 -0.40723866 -0.046611925 -514.97279 0 500800 -514.97279 -514.97279 -0.070242794 -0.053776999 -0.067904123 -0.089047261 -514.97279 0 500880 -514.97279 -514.97279 -0.0074820032 -0.020401958 0.022772919 -0.024816971 -514.97279 0 Loop time of 0.719521 on 1 procs for 517 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 = -514.972523287 -514.972792593 -514.972792593 Force two-norm initial, final = 0.243376 3.16986e-05 Force max component initial, final = 0.229837 1.96849e-05 Final line search alpha, max atom move = 1 1.96849e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59158 | 0.59158 | 0.59158 | 0.0 | 82.22 Neigh | 0.036439 | 0.036439 | 0.036439 | 0.0 | 5.06 Comm | 0.017042 | 0.017042 | 0.017042 | 0.0 | 2.37 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.08 Other | | 0.07375 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500880 -514.96853 -514.96853 15.234232 -7.1902112 -11.964976 64.857882 -514.96853 0 500900 -514.96854 -514.96854 0.28272826 -0.17821496 2.4588583 -1.4324586 -514.96854 0 501000 -514.96854 -514.96854 -0.28012176 -0.4909634 -0.41116269 0.061760824 -514.96854 0 501100 -514.96854 -514.96854 -0.031666719 -0.082452523 0.057820248 -0.070367881 -514.96854 0 501200 -514.96854 -514.96854 -0.023629968 -0.018069686 -0.020666278 -0.032153941 -514.96854 0 501300 -514.96854 -514.96854 0.00039939818 0.0028682317 -0.0020797126 0.00040967548 -514.96854 0 501400 -514.96854 -514.96854 5.8879614e-06 2.6321604e-05 2.4021059e-05 -3.2678779e-05 -514.96854 0 501423 -514.96854 -514.96854 -4.0006128e-07 -1.6916733e-05 -4.255082e-07 1.6142058e-05 -514.96854 0 Loop time of 0.705534 on 1 procs for 543 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 = -514.968527972 -514.968542407 -514.968542407 Force two-norm initial, final = 0.0555276 1.8618e-08 Force max component initial, final = 0.0514502 1.34199e-08 Final line search alpha, max atom move = 1 1.34199e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59882 | 0.59882 | 0.59882 | 0.0 | 84.87 Neigh | 0.0054679 | 0.0054679 | 0.0054679 | 0.0 | 0.78 Comm | 0.016078 | 0.016078 | 0.016078 | 0.0 | 2.28 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.08 Other | | 0.08445 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 501423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501423 -514.97687 -514.97687 -36.830655 42.006967 -7.0392514 -145.45968 -514.97687 0 501500 -514.97693 -514.97693 -1.1851129 -1.3978919 -2.0739505 -0.08349634 -514.97693 0 501600 -514.97693 -514.97693 0.16974927 0.26977979 -0.2352711 0.47473913 -514.97693 0 501700 -514.97693 -514.97693 0.063741088 0.054208201 -0.051203734 0.1882188 -514.97693 0 501800 -514.97693 -514.97693 0.020718015 0.072109168 -0.014385855 0.0044307323 -514.97693 0 501900 -514.97693 -514.97693 1.0049173e-05 0.00020733072 0.00012631623 -0.00030349943 -514.97693 0 502000 -514.97693 -514.97693 6.191519e-07 7.15139e-07 2.799998e-07 8.6231691e-07 -514.97693 0 502028 -514.97693 -514.97693 9.7857943e-08 3.6522398e-08 1.7309482e-07 8.3956609e-08 -514.97693 0 Loop time of 1.07345 on 1 procs for 605 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 = -514.976865517 -514.976933188 -514.976933188 Force two-norm initial, final = 0.125842 1.75938e-10 Force max component initial, final = 0.115391 1.3731e-10 Final line search alpha, max atom move = 1 1.3731e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86993 | 0.86993 | 0.86993 | 0.0 | 81.04 Neigh | 0.0065038 | 0.0065038 | 0.0065038 | 0.0 | 0.61 Comm | 0.043523 | 0.043523 | 0.043523 | 0.0 | 4.05 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.08 Other | | 0.1525 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 502028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502028 -514.99798 -514.99798 -126.6702 0.63274987 -2.2537521 -378.38961 -514.99798 0 502100 -514.99844 -514.99844 -2.5773467 -2.7804508 -5.2836738 0.3320844 -514.99844 0 502200 -514.99845 -514.99845 -0.28561379 -0.29370608 -0.13624823 -0.42688705 -514.99845 0 502300 -514.99845 -514.99845 -0.1780336 -0.27081667 -0.17315567 -0.090128457 -514.99845 0 502400 -514.99845 -514.99845 -0.035567182 -0.02528736 -0.05951072 -0.021903465 -514.99845 0 502500 -514.99845 -514.99845 -8.8492269e-05 -9.3060783e-05 -1.4780465e-05 -0.00015763556 -514.99845 0 502576 -514.99845 -514.99845 -2.2700429e-05 -1.7948208e-06 -3.839839e-05 -2.7908075e-05 -514.99845 0 Loop time of 0.672977 on 1 procs for 548 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 = -514.997979403 -514.998450947 -514.998450947 Force two-norm initial, final = 0.315634 3.82662e-08 Force max component initial, final = 0.300161 3.04563e-08 Final line search alpha, max atom move = 1 3.04563e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55801 | 0.55801 | 0.55801 | 0.0 | 82.92 Neigh | 0.038996 | 0.038996 | 0.038996 | 0.0 | 5.79 Comm | 0.027953 | 0.027953 | 0.027953 | 0.0 | 4.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.04737 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502576 -515.03443 -515.03443 -202.85052 -14.757853 4.8034708 -598.59716 -515.03443 0 502600 -515.03552 -515.03552 26.830797 -12.280324 45.367791 47.404925 -515.03552 0 502700 -515.03563 -515.03563 7.4894779 8.3570317 4.0451983 10.066204 -515.03563 0 502800 -515.03563 -515.03563 -1.7469805 -3.8722632 -0.87651135 -0.49216687 -515.03563 0 502900 -515.03563 -515.03563 -1.1887416 -0.62043852 -1.5363689 -1.4094174 -515.03563 0 503000 -515.03563 -515.03563 0.38821047 0.34783677 0.38586928 0.43092534 -515.03563 0 503100 -515.03563 -515.03563 -0.00095209223 -0.014227629 0.009451232 0.0019201203 -515.03563 0 503200 -515.03563 -515.03563 0.00019104941 0.0014529994 -0.00096404357 8.4192361e-05 -515.03563 0 503300 -515.03563 -515.03563 4.9291499e-06 5.1513573e-06 5.34311e-06 4.2929826e-06 -515.03563 0 503400 -515.03563 -515.03563 -9.1141066e-09 -1.961272e-08 8.7082877e-09 -1.6437888e-08 -515.03563 0 503417 -515.03563 -515.03563 -3.3847974e-09 -6.4249637e-09 -3.1401586e-10 -3.4154125e-09 -515.03563 0 Loop time of 0.951555 on 1 procs for 841 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 = -515.034425346 -515.03563114 -515.03563114 Force two-norm initial, final = 0.499818 9.53021e-12 Force max component initial, final = 0.474789 5.09519e-12 Final line search alpha, max atom move = 1 5.09519e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78545 | 0.78545 | 0.78545 | 0.0 | 82.54 Neigh | 0.052603 | 0.052603 | 0.052603 | 0.0 | 5.53 Comm | 0.02445 | 0.02445 | 0.02445 | 0.0 | 2.57 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.08 Other | | 0.08806 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503417 -515.08642 -515.08642 -239.50119 61.442018 4.1962459 -784.14184 -515.08642 0 503500 -515.08849 -515.08849 19.895318 40.527997 12.991421 6.1665355 -515.08849 0 503600 -515.08852 -515.08852 -0.77970266 -0.61409204 -4.6476652 2.9226493 -515.08852 0 503700 -515.08852 -515.08852 0.97506014 0.018792194 2.284351 0.62203721 -515.08852 0 503800 -515.08852 -515.08852 0.058758918 0.21900139 -0.11237035 0.069645715 -515.08852 0 503900 -515.08852 -515.08852 0.009565173 0.0090279887 -0.00021422018 0.01988175 -515.08852 0 503998 -515.08852 -515.08852 0.00038146879 0.001251535 -0.0016886047 0.0015814761 -515.08852 0 Loop time of 0.654958 on 1 procs for 581 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 = -515.086416102 -515.088522904 -515.088522904 Force two-norm initial, final = 0.656939 2.09469e-06 Force max component initial, final = 0.621846 1.33881e-06 Final line search alpha, max atom move = 1 1.33881e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51965 | 0.51965 | 0.51965 | 0.0 | 79.34 Neigh | 0.028958 | 0.028958 | 0.028958 | 0.0 | 4.42 Comm | 0.029881 | 0.029881 | 0.029881 | 0.0 | 4.56 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.08 Other | | 0.07583 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503998 -515.15284 -515.15284 -318.81327 87.624869 -56.014376 -988.05031 -515.15284 0 504000 -515.15303 -515.15303 -154.20861 -258.22238 -236.75671 32.353264 -515.15303 0 504100 -515.15623 -515.15623 -7.9007814 -8.5919629 -21.242142 6.1317612 -515.15623 0 504200 -515.15625 -515.15625 -0.49685736 -1.2485887 1.8113824 -2.0533658 -515.15625 0 504300 -515.15625 -515.15625 -0.018969745 -0.082735626 -0.051894764 0.077721154 -515.15625 0 504400 -515.15625 -515.15625 -0.15848919 -0.098541349 -0.2626433 -0.1142829 -515.15625 0 504500 -515.15625 -515.15625 -0.0058721938 -0.0066563251 -0.0080205429 -0.0029397135 -515.15625 0 504600 -515.15625 -515.15625 -3.3942347e-05 -2.858315e-05 -3.0687778e-05 -4.2556111e-05 -515.15625 0 504700 -515.15625 -515.15625 -3.5248705e-06 -8.2649001e-06 -4.69543e-06 2.3857186e-06 -515.15625 0 504800 -515.15625 -515.15625 -7.1023352e-08 5.3699402e-08 -2.1155352e-08 -2.4561411e-07 -515.15625 0 504818 -515.15625 -515.15625 -1.8202615e-08 -2.2910618e-08 -1.841772e-08 -1.3279507e-08 -515.15625 0 Loop time of 1.686 on 1 procs for 820 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 = -515.152836205 -515.156246501 -515.156246501 Force two-norm initial, final = 0.830044 3.55213e-11 Force max component initial, final = 0.78338 1.81586e-11 Final line search alpha, max atom move = 1 1.81586e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3319 | 1.3319 | 1.3319 | 0.0 | 79.00 Neigh | 0.1679 | 0.1679 | 0.1679 | 0.0 | 9.96 Comm | 0.024054 | 0.024054 | 0.024054 | 0.0 | 1.43 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.05 Other | | 0.1612 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 504818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504818 -515.23282 -515.23282 -356.55857 133.09981 -54.534703 -1148.2408 -515.23282 0 504900 -515.23744 -515.23744 24.276791 -29.553549 78.467875 23.916047 -515.23744 0 505000 -515.23754 -515.23754 0.69920523 4.1010868 -3.4298479 1.4263768 -515.23754 0 505100 -515.23754 -515.23754 -0.078409959 1.6003613 -1.8979881 0.062396972 -515.23754 0 505200 -515.23754 -515.23754 -0.16631058 -0.36011088 -0.053585283 -0.085235564 -515.23754 0 505300 -515.23754 -515.23754 0.062661012 0.28214506 0.060746513 -0.15490854 -515.23754 0 505400 -515.23754 -515.23754 0.015405183 0.030902219 0.07156769 -0.056254361 -515.23754 0 505500 -515.23754 -515.23754 0.00057338118 0.00049858166 0.00056081422 0.00066074767 -515.23754 0 505546 -515.23754 -515.23754 -1.6735245e-06 -0.0002516196 0.00040620158 -0.00015960255 -515.23754 0 Loop time of 1.54814 on 1 procs for 728 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 = -515.232819224 -515.237537846 -515.237537846 Force two-norm initial, final = 0.967456 5.09764e-07 Force max component initial, final = 0.910131 3.21874e-07 Final line search alpha, max atom move = 1 3.21874e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3099 | 1.3099 | 1.3099 | 0.0 | 84.61 Neigh | 0.08935 | 0.08935 | 0.08935 | 0.0 | 5.77 Comm | 0.037796 | 0.037796 | 0.037796 | 0.0 | 2.44 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.05 Other | | 0.1102 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 505546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505546 -515.32488 -515.32488 -399.14373 160.11803 -48.169885 -1309.3793 -515.32488 0 505600 -515.33073 -515.33073 11.684798 8.2420989 16.895366 9.9169301 -515.33073 0 505700 -515.33092 -515.33092 33.528873 25.595047 41.110005 33.881566 -515.33092 0 505800 -515.33092 -515.33092 -1.6476806 0.41471626 -2.6862114 -2.6715466 -515.33092 0 505900 -515.33092 -515.33092 -0.19770534 -0.23784751 -0.18713813 -0.16813037 -515.33092 0 506000 -515.33092 -515.33092 -3.747029e-05 0.00036997283 5.8503367e-05 -0.00054088707 -515.33092 0 506091 -515.33092 -515.33092 2.4816423e-06 2.6078495e-05 -1.940024e-06 -1.6693545e-05 -515.33092 0 Loop time of 1.25994 on 1 procs for 545 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.324879816 -515.330920234 -515.330920234 Force two-norm initial, final = 1.10279 5.63381e-08 Force max component initial, final = 1.03752 2.06545e-08 Final line search alpha, max atom move = 1 2.06545e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93915 | 0.93915 | 0.93915 | 0.0 | 74.54 Neigh | 0.1166 | 0.1166 | 0.1166 | 0.0 | 9.25 Comm | 0.062321 | 0.062321 | 0.062321 | 0.0 | 4.95 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.05 Other | | 0.1412 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 506091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506091 -515.42736 -515.42736 -520.0646 48.060758 -73.782372 -1534.4722 -515.42736 0 506100 -515.43377 -515.43377 398.24996 493.8255 254.0961 446.82828 -515.43377 0 506200 -515.43517 -515.43517 10.106863 22.104359 -5.4790251 13.695257 -515.43517 0 506300 -515.43519 -515.43519 2.9755021 0.74490895 4.6510891 3.5305083 -515.43519 0 506400 -515.43519 -515.43519 -1.358625 -3.5600086 -2.9713371 2.4554708 -515.43519 0 506500 -515.43519 -515.43519 -0.010442951 -0.023656211 -0.10105394 0.093381302 -515.43519 0 506600 -515.43519 -515.43519 -0.038979334 -0.050689476 -0.032807573 -0.033440954 -515.43519 0 506700 -515.43519 -515.43519 -0.00031051098 -0.0022371704 -0.0008275711 0.0021332085 -515.43519 0 506800 -515.43519 -515.43519 1.6802155e-06 -3.4135706e-05 -5.8308131e-05 9.7484483e-05 -515.43519 0 506900 -515.43519 -515.43519 -4.1767448e-08 -5.5295779e-08 -5.3188938e-08 -1.6817628e-08 -515.43519 0 506943 -515.43519 -515.43519 -3.4108658e-09 1.8063481e-09 3.6282912e-09 -1.5667237e-08 -515.43519 0 Loop time of 1.40529 on 1 procs for 852 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 = -515.427359144 -515.435187709 -515.435187709 Force two-norm initial, final = 1.28042 1.41372e-11 Force max component initial, final = 1.21546 1.2411e-11 Final line search alpha, max atom move = 1 1.2411e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.15 | 1.15 | 1.15 | 0.0 | 81.84 Neigh | 0.088594 | 0.088594 | 0.088594 | 0.0 | 6.30 Comm | 0.040264 | 0.040264 | 0.040264 | 0.0 | 2.87 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.07 Other | | 0.1253 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 506943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506943 -515.53975 -515.53975 -637.99202 -6.2029244 -54.263883 -1853.5092 -515.53975 0 507000 -515.54966 -515.54966 -3.1291145 67.261252 -77.095269 0.44667349 -515.54966 0 507100 -515.55012 -515.55012 -15.326456 -20.327995 1.3441761 -26.995549 -515.55012 0 507200 -515.55015 -515.55015 -9.7456819 -12.129688 -7.2018899 -9.9054682 -515.55015 0 507300 -515.55015 -515.55015 -4.9274421 -5.2910374 -8.4500912 -1.0411978 -515.55015 0 507400 -515.55016 -515.55016 0.46413618 0.70625677 0.062068959 0.62408281 -515.55016 0 507500 -515.55016 -515.55016 0.15450567 0.25862214 0.56044047 -0.35554561 -515.55016 0 507560 -515.55016 -515.55016 0.013360209 -0.0064492613 0.032436786 0.014093103 -515.55016 0 Loop time of 1.23751 on 1 procs for 617 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 = -515.53975193 -515.550155256 -515.550155256 Force two-norm initial, final = 1.53071 6.27434e-05 Force max component initial, final = 1.46757 2.56703e-05 Final line search alpha, max atom move = 1 2.56703e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 83.73 Neigh | 0.068547 | 0.068547 | 0.068547 | 0.0 | 5.54 Comm | 0.035836 | 0.035836 | 0.035836 | 0.0 | 2.90 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.014842 | 0.014842 | 0.014842 | 0.0 | 1.20 Other | | 0.08201 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 507560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507560 -515.65989 -515.65989 -606.83517 6.4540476 -17.772314 -1809.1872 -515.65989 0 507600 -515.66924 -515.66924 -7.783187 83.134266 -172.01555 65.531726 -515.66924 0 507700 -515.66989 -515.66989 -10.043885 -14.638954 -29.373971 13.881272 -515.66989 0 507800 -515.6699 -515.6699 -1.5995889 -6.6915436 4.5221147 -2.6293379 -515.6699 0 507900 -515.6699 -515.6699 2.2136569 4.2478915 2.4460965 -0.053017109 -515.6699 0 508000 -515.6699 -515.6699 0.47539026 -0.44538043 1.0418572 0.82969406 -515.6699 0 508100 -515.6699 -515.6699 -0.0054185768 -0.0035113676 -0.023440701 0.010696339 -515.6699 0 508200 -515.6699 -515.6699 -0.00087396288 -0.0015598797 0.00013282284 -0.0011948318 -515.6699 0 508300 -515.6699 -515.6699 -1.9186311e-05 -1.9166044e-05 -1.866853e-05 -1.9724359e-05 -515.6699 0 508368 -515.6699 -515.6699 5.4882071e-09 6.7623662e-09 6.2000341e-09 3.502221e-09 -515.6699 0 Loop time of 1.33196 on 1 procs for 808 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 = -515.659886589 -515.669900785 -515.669900785 Force two-norm initial, final = 1.49611 9.84974e-12 Force max component initial, final = 1.43177 5.34841e-12 Final line search alpha, max atom move = 1 5.34841e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 81.94 Neigh | 0.096032 | 0.096032 | 0.096032 | 0.0 | 7.21 Comm | 0.047924 | 0.047924 | 0.047924 | 0.0 | 3.60 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.06 Other | | 0.09557 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 106 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 : 508368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508368 -515.77524 -515.77524 -544.48828 -15.009304 26.111783 -1644.5673 -515.77524 0 508400 -515.78319 -515.78319 -104.04371 -93.858724 -348.54956 130.27717 -515.78319 0 508500 -515.78363 -515.78363 19.72171 12.848647 10.292394 36.024088 -515.78363 0 508600 -515.78365 -515.78365 1.1707411 1.6187163 1.094208 0.79929886 -515.78365 0 508700 -515.78365 -515.78365 0.31217292 0.31979277 0.26974814 0.34697784 -515.78365 0 508773 -515.78365 -515.78365 -0.00011134194 0.0036677088 -0.0048106825 0.00080894796 -515.78365 0 Loop time of 0.555537 on 1 procs for 405 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 = -515.775242348 -515.783646888 -515.783646888 Force two-norm initial, final = 1.36239 6.20439e-06 Force max component initial, final = 1.3009 3.80389e-06 Final line search alpha, max atom move = 1 3.80389e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43574 | 0.43574 | 0.43574 | 0.0 | 78.44 Neigh | 0.047211 | 0.047211 | 0.047211 | 0.0 | 8.50 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 2.69 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.08 Other | | 0.05705 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 111 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 : 508773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508773 -515.8734 -515.8734 -462.77432 -71.97548 44.07611 -1360.4236 -515.8734 0 508800 -515.8785 -515.8785 -18.912883 -48.415445 63.750556 -72.073762 -515.8785 0 508900 -515.87914 -515.87914 57.134154 60.072125 32.419898 78.910439 -515.87914 0 509000 -515.87915 -515.87915 -2.7283139 -4.5510629 -5.6574362 2.0235572 -515.87915 0 509100 -515.87915 -515.87915 0.20146717 -0.67997468 2.9505355 -1.6661593 -515.87915 0 509200 -515.87915 -515.87915 -0.026305367 -0.28264112 0.26410953 -0.060384513 -515.87915 0 509300 -515.87915 -515.87915 0.0050768917 0.042177074 -0.018033328 -0.0089130715 -515.87915 0 509384 -515.87915 -515.87915 -0.011093595 -0.013452495 -0.0081201674 -0.011708124 -515.87915 0 Loop time of 0.823594 on 1 procs for 611 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 = -515.873403687 -515.879150235 -515.879150235 Force two-norm initial, final = 1.13019 1.85919e-05 Force max component initial, final = 1.07571 1.06326e-05 Final line search alpha, max atom move = 1 1.06326e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65712 | 0.65712 | 0.65712 | 0.0 | 79.79 Neigh | 0.070023 | 0.070023 | 0.070023 | 0.0 | 8.50 Comm | 0.021125 | 0.021125 | 0.021125 | 0.0 | 2.56 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.08 Other | | 0.07449 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509384 -515.94193 -515.94193 -358.98497 -200.75375 81.091527 -957.29269 -515.94193 0 509400 -515.94434 -515.94434 -23.301947 -19.45602 -0.71673537 -49.733087 -515.94434 0 509500 -515.94473 -515.94473 -16.439064 -26.793124 3.9490197 -26.473088 -515.94473 0 509600 -515.94474 -515.94474 -1.1585651 -0.84595432 -0.59635826 -2.0333828 -515.94474 0 509700 -515.94474 -515.94474 -0.55053537 -0.29270001 -1.1315676 -0.22733855 -515.94474 0 509800 -515.94474 -515.94474 0.071657926 -0.054129283 0.083520858 0.1855822 -515.94474 0 509900 -515.94474 -515.94474 -0.015705661 -0.023762325 -0.02046423 -0.002890427 -515.94474 0 510000 -515.94474 -515.94474 0.023197262 0.019268277 0.020259475 0.030064032 -515.94474 0 510100 -515.94474 -515.94474 -0.0012469006 -0.0010957413 -0.0014185014 -0.001226459 -515.94474 0 510200 -515.94474 -515.94474 -2.7950832e-08 -6.6075734e-07 5.346145e-07 4.2290334e-08 -515.94474 0 510269 -515.94474 -515.94474 -2.5233556e-08 -6.9498565e-08 -4.5220992e-08 3.9018888e-08 -515.94474 0 Loop time of 1.59635 on 1 procs for 885 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 = -515.941930576 -515.944742333 -515.944742333 Force two-norm initial, final = 0.812548 7.31402e-11 Force max component initial, final = 0.756712 5.4923e-11 Final line search alpha, max atom move = 1 5.4923e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 85.88 Neigh | 0.046566 | 0.046566 | 0.046566 | 0.0 | 2.92 Comm | 0.047157 | 0.047157 | 0.047157 | 0.0 | 2.95 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.06 Other | | 0.1306 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 510269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510269 -515.973 -515.973 -201.44342 -299.41962 145.48329 -450.39392 -515.973 0 510300 -515.97356 -515.97356 26.541433 10.174054 23.280814 46.169433 -515.97356 0 510400 -515.97361 -515.97361 -1.6676958 -0.023803923 -1.05018 -3.9291035 -515.97361 0 510500 -515.97361 -515.97361 0.39058302 0.16329771 -0.13013685 1.1385882 -515.97361 0 510600 -515.97361 -515.97361 -0.42180164 -0.39529193 -0.3300015 -0.54011147 -515.97361 0 510699 -515.97361 -515.97361 -0.0021315975 0.0028793247 0.021498501 -0.030772618 -515.97361 0 Loop time of 0.625034 on 1 procs for 430 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 = -515.973004572 -515.973610192 -515.973610192 Force two-norm initial, final = 0.456548 3.73394e-05 Force max component initial, final = 0.35594 2.43195e-05 Final line search alpha, max atom move = 1 2.43195e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52781 | 0.52781 | 0.52781 | 0.0 | 84.44 Neigh | 0.021561 | 0.021561 | 0.021561 | 0.0 | 3.45 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 2.62 Output | 0.0040395 | 0.0040395 | 0.0040395 | 0.0 | 0.65 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.07 Other | | 0.05483 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 510699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510699 -515.96418 -515.96418 -14.926957 -355.5614 223.73717 87.04336 -515.96418 0 510700 -515.96421 -515.96421 25.79632 29.870103 43.352329 4.1665297 -515.96421 0 510800 -515.96424 -515.96424 0.065558545 0.021573506 0.093229466 0.081872665 -515.96424 0 510900 -515.96424 -515.96424 0.31502858 0.23211343 0.53565982 0.1773125 -515.96424 0 511000 -515.96424 -515.96424 0.026443649 0.022105257 0.025667647 0.031558044 -515.96424 0 511100 -515.96424 -515.96424 -3.6931182e-05 3.0656186e-05 9.2740026e-05 -0.00023418976 -515.96424 0 511200 -515.96424 -515.96424 2.2970161e-06 2.303213e-06 2.2835747e-06 2.3042606e-06 -515.96424 0 511300 -515.96424 -515.96424 1.3604484e-08 4.7091395e-08 6.6449571e-09 -1.2922902e-08 -515.96424 0 511313 -515.96424 -515.96424 9.8649469e-09 9.4996396e-09 5.126169e-09 1.4969032e-08 -515.96424 0 Loop time of 0.814905 on 1 procs for 614 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 = -515.964175047 -515.964241877 -515.964241877 Force two-norm initial, final = 0.340184 2.17081e-11 Force max component initial, final = 0.280961 1.18279e-11 Final line search alpha, max atom move = 1 1.18279e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69623 | 0.69623 | 0.69623 | 0.0 | 85.44 Neigh | 0.0055439 | 0.0055439 | 0.0055439 | 0.0 | 0.68 Comm | 0.040666 | 0.040666 | 0.040666 | 0.0 | 4.99 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07 Other | | 0.07175 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 511313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511313 -515.92139 -515.92139 150.46886 -383.67625 277.48358 557.59926 -515.92139 0 511400 -515.92239 -515.92239 1.6039781 -1.6598464 7.3589166 -0.88713594 -515.92239 0 511500 -515.9224 -515.9224 0.51276973 0.1225059 3.4107607 -1.9949574 -515.9224 0 511600 -515.9224 -515.9224 -0.89657532 -0.43841508 -0.42442501 -1.8268859 -515.9224 0 511700 -515.9224 -515.9224 -0.16029627 -0.51532829 0.014518848 0.019920634 -515.9224 0 511800 -515.9224 -515.9224 -0.15306804 -0.0048549509 -0.34510498 -0.10924419 -515.9224 0 511852 -515.9224 -515.9224 0.004791354 0.0023009259 0.0075739066 0.0044992295 -515.9224 0 Loop time of 0.982432 on 1 procs for 539 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 = -515.921387561 -515.922397506 -515.922397506 Force two-norm initial, final = 0.597408 8.6337e-06 Force max component initial, final = 0.440606 5.98457e-06 Final line search alpha, max atom move = 1 5.98457e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83438 | 0.83438 | 0.83438 | 0.0 | 84.93 Neigh | 0.052762 | 0.052762 | 0.052762 | 0.0 | 5.37 Comm | 0.034174 | 0.034174 | 0.034174 | 0.0 | 3.48 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.06 Other | | 0.06045 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511852 -515.85607 -515.85607 276.78759 -372.91753 302.49256 900.78775 -515.85607 0 511900 -515.85841 -515.85841 -2.2230691 2.8805213 29.625862 -39.175591 -515.85841 0 512000 -515.8585 -515.8585 0.027037311 0.26054291 -0.14145478 -0.037976194 -515.8585 0 512100 -515.8585 -515.8585 -0.063406343 0.12678036 -0.32035371 0.0033543178 -515.8585 0 512200 -515.8585 -515.8585 -0.076530485 0.13506903 -0.32669093 -0.037969559 -515.8585 0 512279 -515.8585 -515.8585 -0.049454724 -0.054750655 -0.063434357 -0.030179161 -515.8585 0 Loop time of 0.972395 on 1 procs for 427 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 = -515.856065545 -515.858502666 -515.858502666 Force two-norm initial, final = 0.841204 9.61919e-05 Force max component initial, final = 0.711856 5.01326e-05 Final line search alpha, max atom move = 1 5.01326e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8059 | 0.8059 | 0.8059 | 0.0 | 82.88 Neigh | 0.041494 | 0.041494 | 0.041494 | 0.0 | 4.27 Comm | 0.034293 | 0.034293 | 0.034293 | 0.0 | 3.53 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.05 Other | | 0.09015 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 512279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512279 -515.78063 -515.78063 358.17468 -322.72574 301.37517 1095.8746 -515.78063 0 512300 -515.78373 -515.78373 -8.8224004 -30.827803 10.339353 -5.9787514 -515.78373 0 512400 -515.78409 -515.78409 8.3493588 5.8624696 4.3093871 14.87622 -515.78409 0 512500 -515.78409 -515.78409 2.3850285 1.228202 1.4114583 4.5154253 -515.78409 0 512600 -515.7841 -515.7841 -0.38928587 0.24450778 -1.1994282 -0.21293722 -515.7841 0 512700 -515.7841 -515.7841 -0.4913857 -0.5566135 0.62692582 -1.5444694 -515.7841 0 512800 -515.7841 -515.7841 -0.011889444 -0.0084613006 -0.015416978 -0.011790054 -515.7841 0 512900 -515.7841 -515.7841 -0.0012531645 -0.0017109313 0.00046909512 -0.0025176572 -515.7841 0 513000 -515.7841 -515.7841 1.4166566e-06 7.7962375e-06 2.8083025e-05 -3.1629292e-05 -515.7841 0 513079 -515.7841 -515.7841 -4.484299e-08 -5.0810735e-08 -3.4688839e-08 -4.9029396e-08 -515.7841 0 Loop time of 1.74332 on 1 procs for 800 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 = -515.780632689 -515.784095334 -515.784095334 Force two-norm initial, final = 0.976452 8.39249e-11 Force max component initial, final = 0.866175 4.01772e-11 Final line search alpha, max atom move = 1 4.01772e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 83.81 Neigh | 0.036972 | 0.036972 | 0.036972 | 0.0 | 2.12 Comm | 0.080519 | 0.080519 | 0.080519 | 0.0 | 4.62 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.05 Other | | 0.1638 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 513079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513079 -515.7056 -515.7056 400.34566 -237.49148 281.71502 1156.8134 -515.7056 0 513100 -515.70888 -515.70888 37.088656 38.9836 33.577623 38.704745 -515.70888 0 513200 -515.70935 -515.70935 13.296374 16.782029 20.160622 2.9464697 -515.70935 0 513300 -515.70935 -515.70935 3.2450315 7.2160601 0.31618942 2.2028451 -515.70935 0 513400 -515.70935 -515.70935 0.017346034 -0.61822802 -0.30007742 0.97034355 -515.70935 0 513500 -515.70935 -515.70935 -0.012074981 -0.031820652 0.098427991 -0.10283228 -515.70935 0 513600 -515.70935 -515.70935 -0.0045034155 0.022013527 -0.002895118 -0.032628655 -515.70935 0 513700 -515.70935 -515.70935 -0.082135603 0.034497949 -0.13513334 -0.14577142 -515.70935 0 513800 -515.70935 -515.70935 0.012178342 0.010993811 0.012831374 0.012709843 -515.70935 0 513900 -515.70935 -515.70935 -8.2283117e-06 -2.9649372e-05 -9.5702362e-05 0.0001006668 -515.70935 0 514000 -515.70935 -515.70935 -4.1344132e-08 -3.6644757e-07 5.1820729e-07 -2.7579211e-07 -515.70935 0 514089 -515.70935 -515.70935 -5.6610117e-08 1.9307575e-08 -3.7296254e-08 -1.5184167e-07 -515.70935 0 Loop time of 1.46047 on 1 procs for 1010 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 = -515.705602902 -515.70935249 -515.70935249 Force two-norm initial, final = 1.0043 1.29923e-10 Force max component initial, final = 0.914549 1.20033e-10 Final line search alpha, max atom move = 1 1.20033e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2064 | 1.2064 | 1.2064 | 0.0 | 82.60 Neigh | 0.090834 | 0.090834 | 0.090834 | 0.0 | 6.22 Comm | 0.036859 | 0.036859 | 0.036859 | 0.0 | 2.52 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.07 Other | | 0.1251 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 514089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514089 -515.63876 -515.63876 414.13648 -122.79323 251.04002 1114.1626 -515.63876 0 514100 -515.64145 -515.64145 -33.02951 -123.47804 -38.63144 63.020949 -515.64145 0 514200 -515.64215 -515.64215 9.8456013 42.542879 6.9086907 -19.914766 -515.64215 0 514300 -515.64216 -515.64216 -3.1843407 -1.1390296 -14.334636 5.9206432 -515.64216 0 514400 -515.64216 -515.64216 0.66249113 0.24697936 1.3574181 0.38307589 -515.64216 0 514500 -515.64216 -515.64216 -0.051512518 -0.11287846 -0.017529775 -0.024129317 -515.64216 0 514600 -515.64216 -515.64216 -0.00014124055 -0.00055435977 3.2634825e-05 9.8003287e-05 -515.64216 0 514700 -515.64216 -515.64216 -1.5358659e-07 -5.7988726e-07 1.1420375e-06 -1.02291e-06 -515.64216 0 514783 -515.64216 -515.64216 -6.5064812e-08 -1.1311908e-07 9.5990551e-08 -1.7806591e-07 -515.64216 0 Loop time of 0.92083 on 1 procs for 694 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 = -515.638757297 -515.642158562 -515.642158562 Force two-norm initial, final = 0.950009 1.9016e-10 Force max component initial, final = 0.881058 1.40805e-10 Final line search alpha, max atom move = 1 1.40805e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79651 | 0.79651 | 0.79651 | 0.0 | 86.50 Neigh | 0.030838 | 0.030838 | 0.030838 | 0.0 | 3.35 Comm | 0.023015 | 0.023015 | 0.023015 | 0.0 | 2.50 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.08 Other | | 0.06954 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 514783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514783 -515.58477 -515.58477 349.42452 -110.6496 194.65151 964.27167 -515.58477 0 514800 -515.58686 -515.58686 -132.21472 -50.147313 -212.77488 -133.72197 -515.58686 0 514900 -515.58724 -515.58724 -7.2432321 -9.9303272 -1.0790304 -10.720339 -515.58724 0 515000 -515.58724 -515.58724 -1.0876827 -0.5245624 0.9129379 -3.6514235 -515.58724 0 515100 -515.58724 -515.58724 0.0082764431 0.7532264 -1.7167328 0.98833576 -515.58724 0 515200 -515.58724 -515.58724 -0.01886666 -0.41382347 0.078600029 0.27862347 -515.58724 0 515300 -515.58724 -515.58724 -0.0091967566 -0.037216025 0.11370198 -0.10407622 -515.58724 0 515391 -515.58724 -515.58724 0.0030265644 0.0023267658 0.0054145274 0.0013384001 -515.58724 0 Loop time of 0.932154 on 1 procs for 608 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 = -515.58476988 -515.58724443 -515.58724443 Force two-norm initial, final = 0.817008 6.5806e-06 Force max component initial, final = 0.762736 4.28384e-06 Final line search alpha, max atom move = 1 4.28384e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82085 | 0.82085 | 0.82085 | 0.0 | 88.06 Neigh | 0.032452 | 0.032452 | 0.032452 | 0.0 | 3.48 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 2.12 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.07 Other | | 0.05829 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 515391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515391 -515.54411 -515.54411 293.10537 -50.934782 144.59209 785.6588 -515.54411 0 515400 -515.54533 -515.54533 -27.496895 -94.260132 49.409627 -37.64018 -515.54533 0 515500 -515.54569 -515.54569 0.075693047 -9.9935699 12.37229 -2.1516408 -515.54569 0 515600 -515.54569 -515.54569 -0.024769728 1.5955473 -0.77829066 -0.89156587 -515.54569 0 515700 -515.54569 -515.54569 1.3428616 -0.7778662 2.8442484 1.9622025 -515.54569 0 515800 -515.54569 -515.54569 -0.033996754 0.13369974 -0.089277747 -0.14641226 -515.54569 0 515900 -515.54569 -515.54569 -0.0051298929 -0.008520475 -0.010548279 0.0036790753 -515.54569 0 515999 -515.54569 -515.54569 0.00013523045 6.7620575e-05 -0.00045723407 0.00079530484 -515.54569 0 Loop time of 1.03826 on 1 procs for 608 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 = -515.544110051 -515.545692528 -515.545692528 Force two-norm initial, final = 0.658789 7.36519e-07 Force max component initial, final = 0.6216 6.29213e-07 Final line search alpha, max atom move = 1 6.29213e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83786 | 0.83786 | 0.83786 | 0.0 | 80.70 Neigh | 0.078814 | 0.078814 | 0.078814 | 0.0 | 7.59 Comm | 0.043316 | 0.043316 | 0.043316 | 0.0 | 4.17 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.06 Other | | 0.07756 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 515999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515999 -515.5186 -515.5186 239.94295 27.871058 102.23153 589.72624 -515.5186 0 516000 -515.51864 -515.51864 -126.40835 -190.07132 -162.73619 -26.417521 -515.51864 0 516100 -515.51942 -515.51942 -0.67086719 -0.39535687 -1.3813478 -0.23589693 -515.51942 0 516200 -515.51943 -515.51943 -0.04625712 -0.068273411 -0.0067808827 -0.063717068 -515.51943 0 516300 -515.51943 -515.51943 0.0049681021 -0.0072546001 -0.0015867253 0.023745632 -515.51943 0 516325 -515.51943 -515.51943 -0.00028667175 0.00089697491 -0.0009202484 -0.00083674176 -515.51943 0 Loop time of 0.499733 on 1 procs for 326 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 = -515.518598859 -515.51942524 -515.51942524 Force two-norm initial, final = 0.490526 3.51411e-06 Force max component initial, final = 0.466675 7.2836e-07 Final line search alpha, max atom move = 1 7.2836e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.446 | 0.446 | 0.446 | 0.0 | 89.25 Neigh | 0.01494 | 0.01494 | 0.01494 | 0.0 | 2.99 Comm | 0.009711 | 0.009711 | 0.009711 | 0.0 | 1.94 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.06 Other | | 0.02869 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 516325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516325 -515.50695 -515.50695 112.47255 -39.651092 50.00381 327.06492 -515.50695 0 516400 -515.50717 -515.50717 3.1565199 2.794166 2.8652516 3.810142 -515.50717 0 516500 -515.50718 -515.50718 0.18750401 0.39739114 -0.15932327 0.32444417 -515.50718 0 516600 -515.50718 -515.50718 -0.030323866 0.31781516 -0.2656507 -0.14313605 -515.50718 0 516700 -515.50718 -515.50718 0.12052134 0.097585658 0.12352288 0.14045548 -515.50718 0 516800 -515.50718 -515.50718 0.0040784989 0.0033831766 0.0043434628 0.0045088573 -515.50718 0 516900 -515.50718 -515.50718 4.5807786e-08 -0.00011203055 -2.787024e-05 0.00014003821 -515.50718 0 517000 -515.50718 -515.50718 -5.8480917e-07 -3.3792045e-07 -6.2645426e-07 -7.900528e-07 -515.50718 0 517092 -515.50718 -515.50718 2.0469905e-08 -2.2280948e-08 1.2318451e-08 7.1372212e-08 -515.50718 0 Loop time of 1.00193 on 1 procs for 767 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 = -515.506954999 -515.507179428 -515.507179428 Force two-norm initial, final = 0.269944 6.91567e-11 Force max component initial, final = 0.258862 5.64877e-11 Final line search alpha, max atom move = 1 5.64877e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89251 | 0.89251 | 0.89251 | 0.0 | 89.08 Neigh | 0.022213 | 0.022213 | 0.022213 | 0.0 | 2.22 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 2.14 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.07 Other | | 0.06484 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 517092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517092 -515.50829 -515.50829 39.454063 33.675907 0.38065319 84.305627 -515.50829 0 517100 -515.50829 -515.50829 5.1492489 17.378078 -11.960699 10.030367 -515.50829 0 517200 -515.50829 -515.50829 1.2726897 -1.8608103 3.864936 1.8139434 -515.50829 0 517300 -515.50829 -515.50829 0.19057724 1.7154506 -0.20750001 -0.93621887 -515.50829 0 517400 -515.50829 -515.50829 0.17859926 -0.65694154 0.63777189 0.55496742 -515.50829 0 517500 -515.50829 -515.50829 0.10890297 0.0067074363 0.1830953 0.13690616 -515.50829 0 517600 -515.50829 -515.50829 0.0043740356 -0.0011392463 0.0053414519 0.0089199012 -515.50829 0 517700 -515.50829 -515.50829 0.00034084634 -0.00055185557 0.0026156229 -0.0010412283 -515.50829 0 517780 -515.50829 -515.50829 5.1788847e-05 -0.00012905554 7.6210251e-05 0.00020821183 -515.50829 0 Loop time of 1.31844 on 1 procs for 688 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 = -515.508285907 -515.508294475 -515.508294475 Force two-norm initial, final = 0.0723728 2.26641e-07 Force max component initial, final = 0.0667311 1.64807e-07 Final line search alpha, max atom move = 1 1.64807e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1633 | 1.1633 | 1.1633 | 0.0 | 88.23 Neigh | 0.0038991 | 0.0038991 | 0.0038991 | 0.0 | 0.30 Comm | 0.049448 | 0.049448 | 0.049448 | 0.0 | 3.75 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.05 Other | | 0.101 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 517780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517780 -515.52242 -515.52242 -56.530118 78.625918 -49.726652 -198.48962 -515.52242 0 517800 -515.52257 -515.52257 0.96220841 5.28502 -20.988628 18.590234 -515.52257 0 517900 -515.52259 -515.52259 -0.4566222 -0.17497185 -0.37318246 -0.82171229 -515.52259 0 518000 -515.52259 -515.52259 -0.52895399 -0.88209564 -0.06698294 -0.63778338 -515.52259 0 518100 -515.52259 -515.52259 -0.12919465 0.072553658 -0.26809432 -0.19204328 -515.52259 0 518200 -515.52259 -515.52259 0.0010498496 0.0080084968 -0.033340969 0.02848202 -515.52259 0 518300 -515.52259 -515.52259 3.8374581e-07 0.00012666939 -3.6891416e-05 -8.8626736e-05 -515.52259 0 518400 -515.52259 -515.52259 9.9534676e-08 6.3716509e-07 -1.2869548e-06 9.483937e-07 -515.52259 0 518500 -515.52259 -515.52259 3.2846032e-08 3.1587397e-08 4.9004654e-08 1.7946044e-08 -515.52259 0 518510 -515.52259 -515.52259 -4.858388e-10 -2.8372844e-09 -3.0589139e-09 4.4386819e-09 -515.52259 0 Loop time of 1.21426 on 1 procs for 730 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 = -515.522417081 -515.52258659 -515.52258659 Force two-norm initial, final = 0.184689 7.69345e-12 Force max component initial, final = 0.157116 3.51353e-12 Final line search alpha, max atom move = 1 3.51353e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 84.99 Neigh | 0.028726 | 0.028726 | 0.028726 | 0.0 | 2.37 Comm | 0.034854 | 0.034854 | 0.034854 | 0.0 | 2.87 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.06 Other | | 0.1178 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 518510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518510 -515.55014 -515.55014 -199.48336 -15.655547 -100.34371 -482.45082 -515.55014 0 518600 -515.55093 -515.55093 -1.4121239 -0.78507432 -2.8339302 -0.61736706 -515.55093 0 518700 -515.55094 -515.55094 -0.65853328 -1.0391095 0.24642937 -1.1829197 -515.55094 0 518800 -515.55094 -515.55094 0.31344308 0.55880296 0.25885736 0.12266894 -515.55094 0 518900 -515.55094 -515.55094 -0.040367595 -0.040842517 -0.039755035 -0.040505233 -515.55094 0 519000 -515.55094 -515.55094 -0.0002532904 -0.00023581846 -0.00023873911 -0.00028531362 -515.55094 0 519100 -515.55094 -515.55094 -3.5784121e-07 -3.0402576e-07 -3.069751e-07 -4.6252276e-07 -515.55094 0 519149 -515.55094 -515.55094 3.5470492e-08 6.2645333e-08 2.0080489e-08 2.3685654e-08 -515.55094 0 Loop time of 0.956147 on 1 procs for 639 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 = -515.550144465 -515.550938686 -515.550938686 Force two-norm initial, final = 0.411102 8.84726e-11 Force max component initial, final = 0.381869 4.95777e-11 Final line search alpha, max atom move = 1 4.95777e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83428 | 0.83428 | 0.83428 | 0.0 | 87.25 Neigh | 0.023031 | 0.023031 | 0.023031 | 0.0 | 2.41 Comm | 0.018364 | 0.018364 | 0.018364 | 0.0 | 1.92 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.06 Other | | 0.07972 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 519149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519149 -515.59171 -515.59171 -226.14005 90.446688 -133.37871 -635.48813 -515.59171 0 519200 -515.59306 -515.59306 -23.352976 19.820512 19.669947 -109.54939 -515.59306 0 519300 -515.59314 -515.59314 -16.39405 -14.644915 -18.609939 -15.927297 -515.59314 0 519400 -515.59314 -515.59314 0.032240596 0.16468722 -0.075464613 0.0074991816 -515.59314 0 519500 -515.59314 -515.59314 0.016252677 0.0077630555 0.0062432935 0.034751681 -515.59314 0 519600 -515.59314 -515.59314 -1.6738394e-07 5.7297332e-05 -8.3640257e-05 2.5840773e-05 -515.59314 0 519700 -515.59314 -515.59314 -1.3468835e-07 -7.2758004e-07 1.1968326e-06 -8.7331762e-07 -515.59314 0 519734 -515.59314 -515.59314 1.9942222e-08 3.2885944e-09 2.8002056e-08 2.8536016e-08 -515.59314 0 Loop time of 0.779385 on 1 procs for 585 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 = -515.591713701 -515.593139714 -515.593139714 Force two-norm initial, final = 0.547124 6.56897e-11 Force max component initial, final = 0.502926 2.25841e-11 Final line search alpha, max atom move = 1 2.25841e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64614 | 0.64614 | 0.64614 | 0.0 | 82.90 Neigh | 0.045928 | 0.045928 | 0.045928 | 0.0 | 5.89 Comm | 0.034894 | 0.034894 | 0.034894 | 0.0 | 4.48 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.08 Other | | 0.05171 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 519734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519734 -515.64509 -515.64509 -289.58332 94.932684 -180.37828 -783.30435 -515.64509 0 519800 -515.64729 -515.64729 22.563127 59.165669 -1.7012897 10.225002 -515.64729 0 519900 -515.64732 -515.64732 -3.6025544 -2.9897961 -5.9678642 -1.850003 -515.64732 0 520000 -515.64732 -515.64732 -1.8879105 -2.9316107 -1.3907092 -1.3414118 -515.64732 0 520100 -515.64732 -515.64732 -2.0658029 -4.0778739 -2.1695679 0.050032915 -515.64732 0 520200 -515.64732 -515.64732 0.0022971072 0.0077168339 -0.0023379749 0.0015124626 -515.64732 0 520300 -515.64732 -515.64732 0.0013923876 0.0006113209 0.0017290136 0.0018368282 -515.64732 0 520400 -515.64732 -515.64732 1.0408715e-06 3.6015889e-06 -1.4271565e-05 1.379259e-05 -515.64732 0 520442 -515.64732 -515.64732 4.1405945e-07 -4.1579308e-05 3.1103914e-05 1.1717572e-05 -515.64732 0 Loop time of 0.884544 on 1 procs for 708 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 = -515.645087383 -515.647324569 -515.647324569 Force two-norm initial, final = 0.676287 4.27281e-08 Force max component initial, final = 0.619799 3.2891e-08 Final line search alpha, max atom move = 1 3.2891e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75595 | 0.75595 | 0.75595 | 0.0 | 85.46 Neigh | 0.020776 | 0.020776 | 0.020776 | 0.0 | 2.35 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 2.22 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.08 Other | | 0.08733 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 520442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520442 -515.70913 -515.70913 -313.863 142.83954 -216.51302 -867.91551 -515.70913 0 520500 -515.71189 -515.71189 16.96822 36.947004 4.564898 9.3927586 -515.71189 0 520600 -515.71197 -515.71197 -2.5813576 -7.9145796 -2.4688776 2.6393844 -515.71197 0 520700 -515.71197 -515.71197 -0.5522063 -0.52693686 -0.59202469 -0.53765734 -515.71197 0 520800 -515.71197 -515.71197 -0.6182873 -0.94431212 -0.29698861 -0.61356117 -515.71197 0 520900 -515.71197 -515.71197 -0.0048518865 -0.0037521418 -0.010414177 -0.00038934098 -515.71197 0 520927 -515.71197 -515.71197 0.00012754303 -0.00024560766 0.00059415635 3.4080403e-05 -515.71197 0 Loop time of 0.742905 on 1 procs for 485 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 = -515.709132591 -515.711966602 -515.711966602 Force two-norm initial, final = 0.757489 1.31444e-06 Force max component initial, final = 0.686595 4.69935e-07 Final line search alpha, max atom move = 1 4.69935e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62443 | 0.62443 | 0.62443 | 0.0 | 84.05 Neigh | 0.024694 | 0.024694 | 0.024694 | 0.0 | 3.32 Comm | 0.041654 | 0.041654 | 0.041654 | 0.0 | 5.61 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.06 Other | | 0.05155 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 520927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520927 -515.77832 -515.77832 -283.72769 244.13416 -235.4665 -859.85074 -515.77832 0 521000 -515.78118 -515.78118 40.054093 6.3984424 40.187114 73.576721 -515.78118 0 521100 -515.78123 -515.78123 0.48373281 0.51463831 0.20776341 0.72879671 -515.78123 0 521200 -515.78123 -515.78123 -0.1596718 0.72380985 0.17628926 -1.3791145 -515.78123 0 521300 -515.78123 -515.78123 0.024639856 0.27075955 0.043815123 -0.2406551 -515.78123 0 521400 -515.78123 -515.78123 -0.0018317975 -0.0016474667 -0.0020638575 -0.0017840684 -515.78123 0 521421 -515.78123 -515.78123 0.00047818854 0.00048915283 0.00048702714 0.00045838566 -515.78123 0 Loop time of 1.06399 on 1 procs for 494 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778320709 -515.781232514 -515.781232514 Force two-norm initial, final = 0.772697 9.05043e-07 Force max component initial, final = 0.680051 3.86726e-07 Final line search alpha, max atom move = 1 3.86726e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8178 | 0.8178 | 0.8178 | 0.0 | 76.86 Neigh | 0.09013 | 0.09013 | 0.09013 | 0.0 | 8.47 Comm | 0.028471 | 0.028471 | 0.028471 | 0.0 | 2.68 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.05 Other | | 0.127 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 521421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521421 -515.84456 -515.84456 -230.23622 318.27834 -245.43464 -763.55237 -515.84456 0 521500 -515.84705 -515.84705 -27.333509 -10.275521 -45.627817 -26.097188 -515.84705 0 521600 -515.84708 -515.84708 -0.87262449 2.3130453 0.19664117 -5.12756 -515.84708 0 521700 -515.84708 -515.84708 -0.33612687 -0.91951631 0.69895558 -0.78781989 -515.84708 0 521800 -515.84708 -515.84708 -0.17195877 -0.092629136 -0.21814777 -0.20509941 -515.84708 0 521900 -515.84708 -515.84708 0.0067547072 -0.035590912 0.025516508 0.030338526 -515.84708 0 521908 -515.84708 -515.84708 -0.021759184 -0.023662372 -0.014460166 -0.027155014 -515.84708 0 Loop time of 0.607597 on 1 procs for 487 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 = -515.844557442 -515.847082695 -515.847082695 Force two-norm initial, final = 0.720036 3.08443e-05 Force max component initial, final = 0.603756 2.1474e-05 Final line search alpha, max atom move = 1 2.1474e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49404 | 0.49404 | 0.49404 | 0.0 | 81.31 Neigh | 0.029547 | 0.029547 | 0.029547 | 0.0 | 4.86 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 2.56 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.08 Other | | 0.06782 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521908 -515.89964 -515.89964 -211.40255 326.12562 -247.62534 -712.70795 -515.89964 0 522000 -515.90148 -515.90148 2.7138298 6.1090685 3.0285256 -0.99610485 -515.90148 0 522100 -515.90149 -515.90149 -0.84694805 -0.82964902 -0.87629442 -0.8349007 -515.90149 0 522200 -515.90149 -515.90149 -0.038425843 -0.024667399 -0.051990788 -0.038619342 -515.90149 0 522300 -515.90149 -515.90149 -0.000268592 -0.0092746082 0.0091468252 -0.00067799296 -515.90149 0 522400 -515.90149 -515.90149 3.7262983e-08 -5.2663622e-07 5.9542442e-07 4.3000749e-08 -515.90149 0 522500 -515.90149 -515.90149 1.3403102e-08 -2.886157e-09 1.8281975e-08 2.4813488e-08 -515.90149 0 522524 -515.90149 -515.90149 -8.7533154e-09 -1.4787997e-08 3.64263e-10 -1.1836212e-08 -515.90149 0 Loop time of 0.907301 on 1 procs for 616 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 = -515.899637716 -515.901487523 -515.901487523 Force two-norm initial, final = 0.676636 1.61889e-11 Force max component initial, final = 0.56344 1.16864e-11 Final line search alpha, max atom move = 1 1.16864e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72746 | 0.72746 | 0.72746 | 0.0 | 80.18 Neigh | 0.082118 | 0.082118 | 0.082118 | 0.0 | 9.05 Comm | 0.024113 | 0.024113 | 0.024113 | 0.0 | 2.66 Output | 0.014934 | 0.014934 | 0.014934 | 0.0 | 1.65 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.07 Other | | 0.05804 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 522524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522524 -515.93327 -515.93327 -96.592098 339.90743 -225.56829 -404.11543 -515.93327 0 522600 -515.93382 -515.93382 -4.0770454 12.353383 9.9747701 -34.559289 -515.93382 0 522700 -515.93383 -515.93383 -0.11739824 -0.58458806 0.085684698 0.14670865 -515.93383 0 522800 -515.93383 -515.93383 0.35207128 0.62768361 -1.0052917 1.433822 -515.93383 0 522900 -515.93383 -515.93383 0.14657287 0.13723239 0.096402299 0.20608391 -515.93383 0 522927 -515.93383 -515.93383 -0.00083428496 0.013100368 -0.0052886803 -0.010314542 -515.93383 0 Loop time of 0.984755 on 1 procs for 403 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933269022 -515.933829291 -515.933829291 Force two-norm initial, final = 0.465377 1.56443e-05 Force max component initial, final = 0.319423 1.03521e-05 Final line search alpha, max atom move = 1 1.03521e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81607 | 0.81607 | 0.81607 | 0.0 | 82.87 Neigh | 0.034402 | 0.034402 | 0.034402 | 0.0 | 3.49 Comm | 0.022647 | 0.022647 | 0.022647 | 0.0 | 2.30 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.05 Other | | 0.1111 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 522927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522927 -515.93386 -515.93386 21.883547 290.04907 -181.76867 -42.629759 -515.93386 0 523000 -515.93389 -515.93389 -0.014340638 0.33474483 0.1562775 -0.53404424 -515.93389 0 523100 -515.93389 -515.93389 -0.00070870439 -0.0074422955 0.0037409454 0.001575237 -515.93389 0 523103 -515.93389 -515.93389 -0.017790972 -0.021099344 -0.029899144 -0.0023744277 -515.93389 0 Loop time of 0.409443 on 1 procs for 176 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 = -515.933862961 -515.933892229 -515.933892229 Force two-norm initial, final = 0.273036 2.90308e-05 Force max component initial, final = 0.229245 2.3634e-05 Final line search alpha, max atom move = 1 2.3634e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36738 | 0.36738 | 0.36738 | 0.0 | 89.73 Neigh | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.18 Comm | 0.021204 | 0.021204 | 0.021204 | 0.0 | 5.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.05 Other | | 0.01986 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 523103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523103 -515.8963 -515.8963 216.20691 246.12461 -110.87783 513.37395 -515.8963 0 523200 -515.89729 -515.89729 -8.017239 -16.258932 22.248009 -30.040795 -515.89729 0 523300 -515.8973 -515.8973 -1.4076636 -3.5197639 -0.9025304 0.19930353 -515.8973 0 523400 -515.8973 -515.8973 -0.73258437 -0.20180052 -2.5721544 0.57620176 -515.8973 0 523500 -515.8973 -515.8973 0.10821032 0.39653381 -0.70830813 0.63640527 -515.8973 0 523600 -515.8973 -515.8973 0.027452854 -0.0094879301 0.046087139 0.045759352 -515.8973 0 523700 -515.8973 -515.8973 0.00022214963 -0.00098001882 0.00083927302 0.00080719469 -515.8973 0 523800 -515.8973 -515.8973 2.6285744e-05 -6.9653572e-06 4.1546083e-05 4.4276507e-05 -515.8973 0 523843 -515.8973 -515.8973 -2.6347973e-06 3.9914678e-05 6.1819732e-05 -0.0001096388 -515.8973 0 Loop time of 1.67518 on 1 procs for 740 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 = -515.896296651 -515.897300624 -515.897300624 Force two-norm initial, final = 0.484175 1.04874e-07 Force max component initial, final = 0.405759 8.66545e-08 Final line search alpha, max atom move = 1 8.66545e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4271 | 1.4271 | 1.4271 | 0.0 | 85.19 Neigh | 0.057564 | 0.057564 | 0.057564 | 0.0 | 3.44 Comm | 0.040313 | 0.040313 | 0.040313 | 0.0 | 2.41 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.05 Other | | 0.1493 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523843 -515.82351 -515.82351 333.65298 108.65655 -85.603058 977.90545 -515.82351 0 523900 -515.82682 -515.82682 11.611677 -5.4423266 -43.937378 84.214735 -515.82682 0 524000 -515.82693 -515.82693 -0.62091979 0.80945014 -0.37215019 -2.3000593 -515.82693 0 524100 -515.82693 -515.82693 0.25868132 -0.47510507 0.28413151 0.96701751 -515.82693 0 524200 -515.82693 -515.82693 0.00049441265 0.00074735489 0.0037455661 -0.003009683 -515.82693 0 524300 -515.82693 -515.82693 0.00012289447 -0.0036975591 0.00264753 0.0014187125 -515.82693 0 524321 -515.82693 -515.82693 0.00012834929 0.00010220143 0.00032402309 -4.117664e-05 -515.82693 0 Loop time of 0.575122 on 1 procs for 478 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 = -515.823508893 -515.826928889 -515.826928889 Force two-norm initial, final = 0.830716 7.99487e-07 Force max component initial, final = 0.773022 2.56204e-07 Final line search alpha, max atom move = 1 2.56204e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46488 | 0.46488 | 0.46488 | 0.0 | 80.83 Neigh | 0.046819 | 0.046819 | 0.046819 | 0.0 | 8.14 Comm | 0.016989 | 0.016989 | 0.016989 | 0.0 | 2.95 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.04578 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 524321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524321 -515.72425 -515.72425 427.26443 -7.5979992 -40.506283 1329.8976 -515.72425 0 524400 -515.7304 -515.7304 16.72252 0.73862182 32.043596 17.385343 -515.7304 0 524500 -515.73047 -515.73047 0.18871817 0.033257494 0.14298629 0.38991073 -515.73047 0 524600 -515.73047 -515.73047 0.0084332504 0.045415902 0.015796783 -0.035912934 -515.73047 0 524700 -515.73047 -515.73047 -0.0043508197 0.00331967 0.011855653 -0.028227782 -515.73047 0 524800 -515.73047 -515.73047 -3.0294714e-07 4.3696019e-06 -3.8689881e-06 -1.4094552e-06 -515.73047 0 524900 -515.73047 -515.73047 -5.4643102e-09 1.2926728e-08 -5.7567311e-08 2.8247653e-08 -515.73047 0 524920 -515.73047 -515.73047 -9.1747686e-09 -5.8906806e-09 4.1854847e-10 -2.2052174e-08 -515.73047 0 Loop time of 0.921242 on 1 procs for 599 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 = -515.724250996 -515.730468664 -515.730468664 Force two-norm initial, final = 1.12059 4.79255e-11 Force max component initial, final = 1.05151 1.74339e-11 Final line search alpha, max atom move = 1 1.74339e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73514 | 0.73514 | 0.73514 | 0.0 | 79.80 Neigh | 0.067011 | 0.067011 | 0.067011 | 0.0 | 7.27 Comm | 0.039427 | 0.039427 | 0.039427 | 0.0 | 4.28 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.07 Other | | 0.07888 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 524920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524920 -515.61097 -515.61097 497.16049 -71.848672 -32.011071 1595.3412 -515.61097 0 525000 -515.61937 -515.61937 -8.0979355 18.114185 -14.140944 -28.267047 -515.61937 0 525100 -515.61944 -515.61944 -1.1040964 -2.5488519 0.66136172 -1.424799 -515.61944 0 525200 -515.61944 -515.61944 0.43405014 3.6908818 0.86914892 -3.2578803 -515.61944 0 525300 -515.61944 -515.61944 -0.41750789 -0.49068576 -0.24695635 -0.51488155 -515.61944 0 525400 -515.61944 -515.61944 -0.0030888287 -0.0069123449 0.0018642228 -0.004218364 -515.61944 0 525459 -515.61944 -515.61944 -0.0010277768 0.0037785891 -0.0070162027 0.0001542832 -515.61944 0 Loop time of 0.670633 on 1 procs for 539 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 = -515.61097326 -515.619443641 -515.619443641 Force two-norm initial, final = 1.34122 6.36844e-06 Force max component initial, final = 1.2618 5.55132e-06 Final line search alpha, max atom move = 1 5.55132e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54522 | 0.54522 | 0.54522 | 0.0 | 81.30 Neigh | 0.05339 | 0.05339 | 0.05339 | 0.0 | 7.96 Comm | 0.019452 | 0.019452 | 0.019452 | 0.0 | 2.90 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.08 Other | | 0.0519 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525459 -515.49507 -515.49507 556.74969 -97.396618 18.93138 1748.7143 -515.49507 0 525500 -515.50408 -515.50408 -6.4792797 -129.83552 172.77219 -62.374501 -515.50408 0 525600 -515.50481 -515.50481 0.34804497 2.0895382 -1.8813268 0.83592348 -515.50481 0 525700 -515.50482 -515.50482 1.5847534 2.1154559 1.5082047 1.1305994 -515.50482 0 525800 -515.50482 -515.50482 0.6944129 0.28327184 0.87870603 0.92126084 -515.50482 0 525900 -515.50482 -515.50482 -0.032023121 -0.09057154 0.005432719 -0.01093054 -515.50482 0 526000 -515.50482 -515.50482 -0.0014722162 -0.0023667303 -0.00063201958 -0.0014178987 -515.50482 0 526011 -515.50482 -515.50482 0.0023573678 0.0031986218 0.0012605821 0.0026128995 -515.50482 0 Loop time of 0.832042 on 1 procs for 552 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 = -515.495065813 -515.504815855 -515.504815855 Force two-norm initial, final = 1.46614 4.41192e-06 Force max component initial, final = 1.38362 2.53233e-06 Final line search alpha, max atom move = 1 2.53233e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63713 | 0.63713 | 0.63713 | 0.0 | 76.57 Neigh | 0.13124 | 0.13124 | 0.13124 | 0.0 | 15.77 Comm | 0.017348 | 0.017348 | 0.017348 | 0.0 | 2.08 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.06 Other | | 0.04562 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526011 -515.38595 -515.38595 572.90632 -88.230163 54.122302 1752.8268 -515.38595 0 526100 -515.39511 -515.39511 19.546445 9.6329075 33.893651 15.112776 -515.39511 0 526200 -515.39519 -515.39519 -0.04986395 -0.75708703 0.60956291 -0.0020677249 -515.39519 0 526300 -515.39519 -515.39519 0.12026008 0.27957676 0.11618298 -0.034979496 -515.39519 0 526400 -515.39519 -515.39519 0.016490305 -0.09691907 0.10382645 0.042563532 -515.39519 0 526500 -515.39519 -515.39519 0.01018993 0.004278877 0.014666056 0.011624858 -515.39519 0 526504 -515.39519 -515.39519 0.0055549949 0.0068895636 -0.0015508724 0.011326294 -515.39519 0 Loop time of 0.686444 on 1 procs for 493 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 = -515.385950416 -515.395190095 -515.395190095 Force two-norm initial, final = 1.46724 1.06051e-05 Force max component initial, final = 1.38748 8.96471e-06 Final line search alpha, max atom move = 1 8.96471e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57381 | 0.57381 | 0.57381 | 0.0 | 83.59 Neigh | 0.047746 | 0.047746 | 0.047746 | 0.0 | 6.96 Comm | 0.016484 | 0.016484 | 0.016484 | 0.0 | 2.40 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.07 Other | | 0.04787 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 526504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526504 -515.36241 -515.36241 158.29347 60.667018 -54.695231 468.90861 -515.36241 0 526600 -515.36314 -515.36314 -1.2690672 8.3172106 -3.1577279 -8.9666842 -515.36314 0 526700 -515.36314 -515.36314 -0.68184109 -1.000214 0.13760296 -1.1829122 -515.36314 0 526800 -515.36314 -515.36314 -0.4971446 -0.69033405 0.29310415 -1.0942039 -515.36314 0 526900 -515.36314 -515.36314 -0.21833273 -0.45149759 0.12348546 -0.32698607 -515.36314 0 527000 -515.36314 -515.36314 -0.012605001 -0.019035941 -0.0076997177 -0.011079343 -515.36314 0 527085 -515.36314 -515.36314 0.00060578316 0.001393127 -0.00011470233 0.00053892481 -515.36314 0 Loop time of 0.587922 on 1 procs for 581 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.362407087 -515.363144919 -515.363144919 Force two-norm initial, final = 0.398532 2.45835e-06 Force max component initial, final = 0.37133 1.10335e-06 Final line search alpha, max atom move = 1 1.10335e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4984 | 0.4984 | 0.4984 | 0.0 | 84.77 Neigh | 0.023675 | 0.023675 | 0.023675 | 0.0 | 4.03 Comm | 0.016475 | 0.016475 | 0.016475 | 0.0 | 2.80 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.10 Other | | 0.04871 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 527085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527085 -515.25482 -515.25482 499.2758 -139.66007 21.723789 1615.7637 -515.25482 0 527100 -515.26155 -515.26155 22.385675 -36.212415 12.26854 91.100899 -515.26155 0 527200 -515.2627 -515.2627 5.980205 0.63487084 10.329175 6.9765688 -515.2627 0 527300 -515.26272 -515.26272 -1.1903772 -0.9947276 2.591213 -5.1676171 -515.26272 0 527400 -515.26272 -515.26272 -0.82716419 1.9146724 -4.1582487 -0.23791631 -515.26272 0 527500 -515.26272 -515.26272 0.11445318 0.11877361 0.22698639 -0.0024004497 -515.26272 0 527600 -515.26272 -515.26272 0.036173106 0.032017956 -0.022944785 0.099446146 -515.26272 0 527700 -515.26272 -515.26272 0.042739981 0.026563502 0.044856312 0.056800128 -515.26272 0 527765 -515.26272 -515.26272 -0.028956549 -0.034700412 0.0046793887 -0.056848623 -515.26272 0 Loop time of 0.962203 on 1 procs for 680 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 = -515.254820816 -515.262718329 -515.262718329 Force two-norm initial, final = 1.35621 5.53618e-05 Force max component initial, final = 1.27969 4.50201e-05 Final line search alpha, max atom move = 1 4.50201e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80129 | 0.80129 | 0.80129 | 0.0 | 83.28 Neigh | 0.066053 | 0.066053 | 0.066053 | 0.0 | 6.86 Comm | 0.036002 | 0.036002 | 0.036002 | 0.0 | 3.74 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.10 Other | | 0.05778 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 527765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527765 -515.16748 -515.16748 438.2435 -147.18638 23.207179 1438.7097 -515.16748 0 527800 -515.1734 -515.1734 96.283231 177.7614 60.132474 50.955817 -515.1734 0 527900 -515.17371 -515.17371 -1.4657632 -2.8880026 -2.6048729 1.0955859 -515.17371 0 528000 -515.17371 -515.17371 -0.28996497 -0.30256391 -0.0056566313 -0.56167437 -515.17371 0 528100 -515.17371 -515.17371 -0.010328902 0.0048464205 0.014914132 -0.050747257 -515.17371 0 528200 -515.17371 -515.17371 0.0077599209 0.0018075755 0.012250502 0.0092216855 -515.17371 0 528300 -515.17371 -515.17371 5.5955821e-05 5.5655228e-05 5.3921959e-05 5.8290276e-05 -515.17371 0 528400 -515.17371 -515.17371 9.4964814e-07 1.9884582e-07 -2.177441e-06 4.8275396e-06 -515.17371 0 528500 -515.17371 -515.17371 -9.0002182e-08 -5.282341e-08 -1.3993506e-07 -7.7248076e-08 -515.17371 0 528531 -515.17371 -515.17371 6.9903162e-08 1.2028661e-07 6.6023577e-08 2.3399298e-08 -515.17371 0 Loop time of 0.956186 on 1 procs for 766 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 = -515.167484843 -515.17371295 -515.17371295 Force two-norm initial, final = 1.20827 1.38749e-10 Force max component initial, final = 1.1399 9.53457e-11 Final line search alpha, max atom move = 1 9.53457e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75575 | 0.75575 | 0.75575 | 0.0 | 79.04 Neigh | 0.0336 | 0.0336 | 0.0336 | 0.0 | 3.51 Comm | 0.037065 | 0.037065 | 0.037065 | 0.0 | 3.88 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.07 Other | | 0.1289 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 528531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528531 -515.09319 -515.09319 387.61177 -107.62178 30.609288 1239.8478 -515.09319 0 528600 -515.09776 -515.09776 61.969594 36.681266 51.927331 97.300186 -515.09776 0 528700 -515.09782 -515.09782 -3.6009801 -2.9403611 -6.4821197 -1.3804597 -515.09782 0 528800 -515.09782 -515.09782 -0.63933427 -0.55990463 -0.8364558 -0.52164238 -515.09782 0 528900 -515.09782 -515.09782 -0.15692777 -0.52888997 2.236271 -2.1781644 -515.09782 0 529000 -515.09782 -515.09782 0.0028525948 0.015435685 -0.00044424342 -0.0064336577 -515.09782 0 529065 -515.09782 -515.09782 -0.00029045772 -0.0034442489 0.0013129538 0.0012599219 -515.09782 0 Loop time of 1.05504 on 1 procs for 534 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 = -515.09319001 -515.097819441 -515.097819441 Force two-norm initial, final = 1.03941 3.32711e-06 Force max component initial, final = 0.982678 2.73087e-06 Final line search alpha, max atom move = 1 2.73087e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92328 | 0.92328 | 0.92328 | 0.0 | 87.51 Neigh | 0.060036 | 0.060036 | 0.060036 | 0.0 | 5.69 Comm | 0.016818 | 0.016818 | 0.016818 | 0.0 | 1.59 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.05426 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 529065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529065 -515.03282 -515.03282 334.75266 -54.263796 34.955476 1023.5663 -515.03282 0 529100 -515.03578 -515.03578 18.633818 22.451583 18.832703 14.617169 -515.03578 0 529200 -515.036 -515.036 0.84797479 1.6377256 9.3359219 -8.4297232 -515.036 0 529300 -515.036 -515.036 -1.9787686 -2.68237 -1.1865936 -2.0673422 -515.036 0 529400 -515.036 -515.036 -0.029157929 0.16380167 0.05291102 -0.30418648 -515.036 0 529500 -515.036 -515.036 -0.00032988527 1.7172149e-05 0.00087343998 -0.0018802679 -515.036 0 529600 -515.036 -515.036 0.0001782134 8.5657799e-05 0.00020240992 0.0002465725 -515.036 0 529700 -515.036 -515.036 -1.0545147e-05 -1.7107862e-05 -3.0310398e-05 1.578282e-05 -515.036 0 529800 -515.036 -515.036 -6.5604619e-08 -7.7229316e-08 -4.5496279e-08 -7.4088261e-08 -515.036 0 529865 -515.036 -515.036 2.003073e-08 2.3506747e-08 2.2695606e-08 1.3889836e-08 -515.036 0 Loop time of 1.11437 on 1 procs for 800 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 = -515.032824082 -515.036000474 -515.036000474 Force two-norm initial, final = 0.856107 3.42849e-11 Force max component initial, final = 0.811511 1.86425e-11 Final line search alpha, max atom move = 1 1.86425e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97845 | 0.97845 | 0.97845 | 0.0 | 87.80 Neigh | 0.040091 | 0.040091 | 0.040091 | 0.0 | 3.60 Comm | 0.024421 | 0.024421 | 0.024421 | 0.0 | 2.19 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.07 Other | | 0.07046 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 529865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529865 -514.98695 -514.98695 261.92086 -4.5766796 4.0946656 786.24458 -514.98695 0 529900 -514.98874 -514.98874 29.357586 -21.016866 100.13509 8.954529 -514.98874 0 530000 -514.98886 -514.98886 1.0607358 1.8451001 -5.2701309 6.6072383 -514.98886 0 530100 -514.98886 -514.98886 2.9633325 5.0639263 -0.051738487 3.8778096 -514.98886 0 530200 -514.98886 -514.98886 0.65551817 0.75660074 0.21095512 0.99899866 -514.98886 0 530300 -514.98886 -514.98886 -0.0042236299 -0.0066425079 0.023393472 -0.029421854 -514.98886 0 530400 -514.98886 -514.98886 -0.00050405146 0.0017381987 0.00078425672 -0.0040346098 -514.98886 0 530500 -514.98886 -514.98886 -1.4428566e-06 -6.4526581e-06 -5.1844156e-06 7.3085041e-06 -514.98886 0 530600 -514.98886 -514.98886 2.8223923e-07 -2.6482584e-07 1.3546686e-07 9.7607666e-07 -514.98886 0 530700 -514.98886 -514.98886 1.8074973e-08 1.1977826e-08 1.8420427e-08 2.3826667e-08 -514.98886 0 530713 -514.98886 -514.98886 -3.6355173e-09 -3.1823851e-09 -4.8130672e-09 -2.9110997e-09 -514.98886 0 Loop time of 1.10853 on 1 procs for 848 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 = -514.986951044 -514.988861755 -514.988861755 Force two-norm initial, final = 0.656318 5.91602e-12 Force max component initial, final = 0.623526 3.81784e-12 Final line search alpha, max atom move = 1 3.81784e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97331 | 0.97331 | 0.97331 | 0.0 | 87.80 Neigh | 0.02533 | 0.02533 | 0.02533 | 0.0 | 2.29 Comm | 0.023239 | 0.023239 | 0.023239 | 0.0 | 2.10 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.07 Other | | 0.08567 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 530713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530713 -514.95646 -514.95646 194.02577 61.130534 -29.575724 550.52251 -514.95646 0 530800 -514.95741 -514.95741 -4.4484924 -13.947315 -7.0856782 7.6875154 -514.95741 0 530900 -514.95741 -514.95741 -2.2354827 -0.75467874 -1.1589746 -4.7927947 -514.95741 0 531000 -514.95741 -514.95741 -0.18675366 -0.86374785 -0.57091805 0.87440492 -514.95741 0 531095 -514.95741 -514.95741 0.055476956 0.054343122 -0.0082517734 0.12033952 -514.95741 0 Loop time of 0.752679 on 1 procs for 382 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 = -514.956461283 -514.957414326 -514.957414326 Force two-norm initial, final = 0.462607 0.000109139 Force max component initial, final = 0.436685 9.54561e-05 Final line search alpha, max atom move = 1 9.54561e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59773 | 0.59773 | 0.59773 | 0.0 | 79.41 Neigh | 0.070076 | 0.070076 | 0.070076 | 0.0 | 9.31 Comm | 0.039051 | 0.039051 | 0.039051 | 0.0 | 5.19 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.05 Other | | 0.0454 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531095 -514.94051 -514.94051 76.59892 -32.126068 -20.839712 282.76254 -514.94051 0 531100 -514.94068 -514.94068 -119.58318 -106.61826 -110.55018 -141.5811 -514.94068 0 531200 -514.94076 -514.94076 -3.4916931 -5.3571038 -2.5891068 -2.5288688 -514.94076 0 531300 -514.94076 -514.94076 0.57080406 0.41804065 0.43454335 0.85982817 -514.94076 0 531400 -514.94076 -514.94076 0.4541819 0.62727253 0.61527486 0.11999831 -514.94076 0 531500 -514.94076 -514.94076 0.041136692 0.071134169 0.016491522 0.035784383 -514.94076 0 531600 -514.94076 -514.94076 0.029053122 0.075304351 -0.0082604216 0.020115436 -514.94076 0 531700 -514.94076 -514.94076 0.0010998578 -4.5062346e-05 0.0030930989 0.0002515369 -514.94076 0 531800 -514.94076 -514.94076 -6.8977629e-07 3.1524841e-05 6.7478032e-06 -4.0341973e-05 -514.94076 0 531900 -514.94076 -514.94076 2.8292133e-07 3.1488076e-07 2.8450033e-07 2.4938291e-07 -514.94076 0 532000 -514.94076 -514.94076 1.26831e-09 -6.915501e-09 -1.1734602e-09 1.1893891e-08 -514.94076 0 532037 -514.94076 -514.94076 8.1314935e-09 1.3689851e-09 -9.6870808e-09 3.2712576e-08 -514.94076 0 Loop time of 1.3492 on 1 procs for 942 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 = -514.940508432 -514.940764657 -514.940764657 Force two-norm initial, final = 0.238125 2.75607e-11 Force max component initial, final = 0.22433 2.59521e-11 Final line search alpha, max atom move = 1 2.59521e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1552 | 1.1552 | 1.1552 | 0.0 | 85.62 Neigh | 0.016294 | 0.016294 | 0.016294 | 0.0 | 1.21 Comm | 0.025883 | 0.025883 | 0.025883 | 0.0 | 1.92 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.07 Other | | 0.1507 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 532037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532037 -514.93678 -514.93678 14.150514 -6.0481429 -12.73209 61.231775 -514.93678 0 532100 -514.93679 -514.93679 1.0228821 3.0087944 -1.8821447 1.9419965 -514.93679 0 532200 -514.93679 -514.93679 -0.056671706 -0.020855819 0.13190906 -0.28106836 -514.93679 0 532300 -514.93679 -514.93679 -0.010725182 0.10685396 -0.092128512 -0.046900989 -514.93679 0 532362 -514.93679 -514.93679 -0.0012876093 -0.0057349109 -0.0026474997 0.0045195826 -514.93679 0 Loop time of 0.455005 on 1 procs for 325 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 = -514.936778564 -514.936791315 -514.936791315 Force two-norm initial, final = 0.0525199 8.59076e-06 Force max component initial, final = 0.0485818 4.5502e-06 Final line search alpha, max atom move = 1 4.5502e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40132 | 0.40132 | 0.40132 | 0.0 | 88.20 Neigh | 0.0038686 | 0.0038686 | 0.0038686 | 0.0 | 0.85 Comm | 0.0087354 | 0.0087354 | 0.0087354 | 0.0 | 1.92 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.07 Other | | 0.04069 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 532362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532362 -514.9454 -514.9454 -36.243562 43.161609 -4.4348799 -147.45741 -514.9454 0 532400 -514.94547 -514.94547 8.1262651 13.956697 17.626403 -7.2043048 -514.94547 0 532500 -514.94547 -514.94547 -0.15659852 -0.59657496 0.16557527 -0.038795856 -514.94547 0 532600 -514.94547 -514.94547 -0.10574355 -0.29452759 -0.065078599 0.042375536 -514.94547 0 532636 -514.94547 -514.94547 -0.057574981 -0.093504065 -0.14580131 0.06658043 -514.94547 0 Loop time of 0.288539 on 1 procs for 274 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 = -514.945401397 -514.945471678 -514.945471678 Force two-norm initial, final = 0.12767 0.000152004 Force max component initial, final = 0.116996 0.000115678 Final line search alpha, max atom move = 1 0.000115678 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25269 | 0.25269 | 0.25269 | 0.0 | 87.58 Neigh | 0.0045431 | 0.0045431 | 0.0045431 | 0.0 | 1.57 Comm | 0.0074701 | 0.0074701 | 0.0074701 | 0.0 | 2.59 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.26 Other | | 0.02303 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 532636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532636 -514.96684 -514.96684 -124.87119 0.92390932 3.80736 -379.34485 -514.96684 0 532700 -514.9673 -514.9673 -3.8757999 -31.091394 11.752041 7.7119532 -514.9673 0 532800 -514.96731 -514.96731 -1.6156675 -2.1909483 -2.6279173 -0.028136864 -514.96731 0 532900 -514.96731 -514.96731 -2.4378182 -2.864594 -2.8589975 -1.589863 -514.96731 0 533000 -514.96731 -514.96731 -0.0051421517 -0.72453161 1.3443346 -0.63522947 -514.96731 0 533100 -514.96731 -514.96731 0.0024473008 -0.0025284862 0.0045152412 0.0053551475 -514.96731 0 533200 -514.96731 -514.96731 -2.1828452e-06 -0.00012322307 -4.2084896e-05 0.00015875943 -514.96731 0 533300 -514.96731 -514.96731 -1.3024486e-07 3.8025767e-07 -5.2239345e-07 -2.485988e-07 -514.96731 0 533400 -514.96731 -514.96731 2.2203324e-08 3.3058453e-08 3.0946947e-08 2.6045711e-09 -514.96731 0 533421 -514.96731 -514.96731 2.2055276e-09 -5.3127576e-10 7.4667254e-09 -3.1886692e-10 -514.96731 0 Loop time of 1.37738 on 1 procs for 785 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 = -514.96683791 -514.967314998 -514.967314998 Force two-norm initial, final = 0.316486 1.06641e-11 Force max component initial, final = 0.300969 5.92333e-12 Final line search alpha, max atom move = 1 5.92333e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1824 | 1.1824 | 1.1824 | 0.0 | 85.84 Neigh | 0.018864 | 0.018864 | 0.018864 | 0.0 | 1.37 Comm | 0.026523 | 0.026523 | 0.026523 | 0.0 | 1.93 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.05 Other | | 0.1488 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 533421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533421 -515.00367 -515.00367 -207.3204 -19.487328 2.0339928 -604.50786 -515.00367 0 533500 -515.00488 -515.00488 6.5079303 6.725263 22.89054 -10.092012 -515.00488 0 533600 -515.00489 -515.00489 -0.0018318032 0.62301331 0.13243493 -0.76094365 -515.00489 0 533700 -515.00489 -515.00489 0.033577664 0.19656392 0.11781893 -0.21364986 -515.00489 0 533800 -515.00489 -515.00489 -0.056571353 -0.070472464 -0.054507673 -0.044733924 -515.00489 0 533900 -515.00489 -515.00489 -0.00091692246 -0.0018007086 0.00081253254 -0.0017625913 -515.00489 0 534000 -515.00489 -515.00489 -2.4547774e-07 -4.1889018e-06 -4.3971218e-06 7.8495904e-06 -515.00489 0 534030 -515.00489 -515.00489 -4.6088477e-07 4.1981223e-08 -2.887918e-07 -1.1358437e-06 -515.00489 0 Loop time of 0.923503 on 1 procs for 609 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 = -515.003666082 -515.00489235 -515.00489235 Force two-norm initial, final = 0.504826 1.51174e-09 Force max component initial, final = 0.479557 9.01071e-10 Final line search alpha, max atom move = 1 9.01071e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77649 | 0.77649 | 0.77649 | 0.0 | 84.08 Neigh | 0.041441 | 0.041441 | 0.041441 | 0.0 | 4.49 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 1.93 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.06 Other | | 0.08703 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 534030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534030 -515.05555 -515.05555 -284.20302 22.595547 -56.216573 -818.98804 -515.05555 0 534100 -515.05779 -515.05779 11.106239 28.902121 25.150896 -20.734301 -515.05779 0 534200 -515.05784 -515.05784 3.6771371 4.5074667 1.2907273 5.2332174 -515.05784 0 534300 -515.05784 -515.05784 2.7367677 2.6413182 2.0221859 3.5467991 -515.05784 0 534400 -515.05784 -515.05784 -0.9728162 -1.3081343 -0.86723667 -0.7430776 -515.05784 0 534500 -515.05784 -515.05784 0.0083250146 -0.035814864 0.0021703573 0.058619551 -515.05784 0 534523 -515.05784 -515.05784 0.0086955341 -0.0084375783 0.043298247 -0.0087740668 -515.05784 0 Loop time of 0.632635 on 1 procs for 493 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 = -515.055553758 -515.057843554 -515.057843554 Force two-norm initial, final = 0.68565 3.60488e-05 Force max component initial, final = 0.649585 3.43343e-05 Final line search alpha, max atom move = 1 3.43343e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47276 | 0.47276 | 0.47276 | 0.0 | 74.73 Neigh | 0.085201 | 0.085201 | 0.085201 | 0.0 | 13.47 Comm | 0.016686 | 0.016686 | 0.016686 | 0.0 | 2.64 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.08 Other | | 0.05737 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 534523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534523 -515.12189 -515.12189 -323.21267 80.697773 -52.392608 -997.94318 -515.12189 0 534600 -515.12528 -515.12528 23.133558 43.510611 23.166916 2.7231459 -515.12528 0 534700 -515.12536 -515.12536 2.184655 2.9876236 1.6895413 1.8768 -515.12536 0 534800 -515.12536 -515.12536 0.0065778911 0.43435246 -0.037993442 -0.37662534 -515.12536 0 534900 -515.12536 -515.12536 -0.0006471608 0.0056599919 -0.0017347846 -0.0058666897 -515.12536 0 535000 -515.12536 -515.12536 -1.3425466e-05 8.016455e-05 7.1328909e-05 -0.00019176986 -515.12536 0 535079 -515.12536 -515.12536 3.785171e-07 -9.9570396e-07 -9.0594722e-07 3.0372025e-06 -515.12536 0 Loop time of 0.708071 on 1 procs for 556 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 = -515.121890163 -515.125363125 -515.125363125 Force two-norm initial, final = 0.837542 3.59641e-09 Force max component initial, final = 0.791329 2.40846e-09 Final line search alpha, max atom move = 1 2.40846e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60777 | 0.60777 | 0.60777 | 0.0 | 85.83 Neigh | 0.036414 | 0.036414 | 0.036414 | 0.0 | 5.14 Comm | 0.016821 | 0.016821 | 0.016821 | 0.0 | 2.38 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.07 Other | | 0.04643 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535079 -515.20196 -515.20196 -360.91327 126.19277 -46.91977 -1162.0128 -515.20196 0 535100 -515.20612 -515.20612 70.491928 124.28539 15.562847 71.627542 -515.20612 0 535200 -515.20678 -515.20678 11.166389 1.0897074 35.488041 -3.0785823 -515.20678 0 535300 -515.20678 -515.20678 -0.17999677 0.0074851604 -0.37387276 -0.17360271 -515.20678 0 535400 -515.20678 -515.20678 0.23042962 0.071962704 0.35858287 0.26074327 -515.20678 0 535500 -515.20678 -515.20678 0.00055100038 0.0024159111 0.004820243 -0.005583153 -515.20678 0 535600 -515.20678 -515.20678 3.9941026e-05 4.9279868e-05 3.7805919e-05 3.2737291e-05 -515.20678 0 535700 -515.20678 -515.20678 5.1937116e-08 1.4814707e-07 6.6932446e-10 6.9949493e-09 -515.20678 0 535781 -515.20678 -515.20678 -1.5936099e-08 -1.0688532e-08 -2.0535465e-08 -1.6584299e-08 -515.20678 0 Loop time of 0.968869 on 1 procs for 702 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 = -515.201961213 -515.206781973 -515.206781973 Force two-norm initial, final = 0.97787 2.44449e-11 Force max component initial, final = 0.921164 1.62743e-11 Final line search alpha, max atom move = 1 1.62743e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81187 | 0.81187 | 0.81187 | 0.0 | 83.80 Neigh | 0.068706 | 0.068706 | 0.068706 | 0.0 | 7.09 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 2.23 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.08 Other | | 0.06579 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 535781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535781 -515.29461 -515.29461 -416.48079 146.11417 -38.58591 -1356.9706 -515.29461 0 535800 -515.29996 -515.29996 164.92707 -211.47122 369.77379 336.47864 -515.29996 0 535900 -515.30087 -515.30087 -68.35783 -58.994433 -52.132865 -93.946193 -515.30087 0 536000 -515.30088 -515.30088 3.2644721 0.92325073 3.7549684 5.1151973 -515.30088 0 536100 -515.30088 -515.30088 -1.087104 -1.4685258 1.3370943 -3.1298806 -515.30088 0 536200 -515.30088 -515.30088 0.076352905 0.12703223 0.012690819 0.08933567 -515.30088 0 536300 -515.30088 -515.30088 0.28777336 0.6563373 0.38142308 -0.17444031 -515.30088 0 536400 -515.30088 -515.30088 0.080345003 0.016159273 0.10222149 0.12265425 -515.30088 0 536500 -515.30088 -515.30088 -0.017281176 -0.018558491 -0.018058597 -0.01522644 -515.30088 0 536551 -515.30088 -515.30088 -6.8917738e-05 -0.00012669268 -2.6696743e-05 -5.3363789e-05 -515.30088 0 Loop time of 1.35615 on 1 procs for 770 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 = -515.294607843 -515.300877966 -515.300877966 Force two-norm initial, final = 1.13898 1.1796e-06 Force max component initial, final = 1.07537 2.87407e-07 Final line search alpha, max atom move = 1 2.87407e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1595 | 1.1595 | 1.1595 | 0.0 | 85.50 Neigh | 0.037882 | 0.037882 | 0.037882 | 0.0 | 2.79 Comm | 0.052006 | 0.052006 | 0.052006 | 0.0 | 3.83 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.06 Other | | 0.1059 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 536551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536551 -515.39791 -515.39791 -516.31984 76.098959 -48.688014 -1576.3705 -515.39791 0 536600 -515.40566 -515.40566 32.62811 -44.678466 24.528103 118.03469 -515.40566 0 536700 -515.40602 -515.40602 -0.20387514 -1.6681223 -5.5591713 6.6156682 -515.40602 0 536800 -515.40603 -515.40603 0.89835685 0.65452258 0.077058595 1.9634894 -515.40603 0 536900 -515.40603 -515.40603 -0.46149478 -0.59784119 -0.35457552 -0.43206762 -515.40603 0 537000 -515.40603 -515.40603 -0.01211385 -0.072956577 0.0012657513 0.035349275 -515.40603 0 537100 -515.40603 -515.40603 -0.00096988129 -0.001063953 -0.0007672326 -0.0010784583 -515.40603 0 537200 -515.40603 -515.40603 -8.7567932e-06 -8.5846121e-06 2.3996718e-05 -4.1682485e-05 -515.40603 0 537300 -515.40603 -515.40603 1.8953392e-08 3.4184092e-07 5.5522267e-07 -8.4020341e-07 -515.40603 0 537338 -515.40603 -515.40603 3.388756e-09 -4.2138738e-09 -1.5549652e-09 1.5935107e-08 -515.40603 0 Loop time of 1.57696 on 1 procs for 787 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 = -515.397906707 -515.406026924 -515.406026924 Force two-norm initial, final = 1.31368 2.72607e-11 Force max component initial, final = 1.24879 1.26248e-11 Final line search alpha, max atom move = 1 1.26248e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3633 | 1.3633 | 1.3633 | 0.0 | 86.45 Neigh | 0.038492 | 0.038492 | 0.038492 | 0.0 | 2.44 Comm | 0.061342 | 0.061342 | 0.061342 | 0.0 | 3.89 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.05 Other | | 0.1128 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 537338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537338 -515.51198 -515.51198 -664.90769 -28.417247 -44.069949 -1922.2359 -515.51198 0 537400 -515.52271 -515.52271 -45.189491 33.532965 -41.410145 -127.69129 -515.52271 0 537500 -515.52311 -515.52311 -4.7680798 -3.3279358 -2.9549444 -8.0213592 -515.52311 0 537600 -515.52312 -515.52312 1.7533198 5.3066769 2.0944193 -2.1411366 -515.52312 0 537700 -515.52312 -515.52312 0.029149567 0.048913554 0.19066316 -0.15212801 -515.52312 0 537800 -515.52312 -515.52312 0.019295686 -0.017658409 0.027481071 0.048064397 -515.52312 0 537900 -515.52312 -515.52312 0.00034269553 0.00049596761 0.00021674893 0.00031537005 -515.52312 0 537947 -515.52312 -515.52312 -0.000710157 -0.0001454657 -0.001310711 -0.0006742943 -515.52312 0 Loop time of 1.20097 on 1 procs for 609 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 = -515.511977107 -515.52312213 -515.52312213 Force two-norm initial, final = 1.58672 1.18149e-06 Force max component initial, final = 1.52217 1.03738e-06 Final line search alpha, max atom move = 1 1.03738e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91056 | 0.91056 | 0.91056 | 0.0 | 75.82 Neigh | 0.10841 | 0.10841 | 0.10841 | 0.0 | 9.03 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 1.80 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.06 Other | | 0.1596 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537947 -515.63647 -515.63647 -642.66568 -12.69343 -20.155288 -1895.1483 -515.63647 0 538000 -515.64711 -515.64711 -187.13098 -339.02538 -181.72649 -40.641082 -515.64711 0 538100 -515.64754 -515.64754 -7.0153961 -15.949317 -2.764947 -2.3319249 -515.64754 0 538200 -515.64755 -515.64755 -1.0889854 -0.24913105 -1.7412267 -1.2765985 -515.64755 0 538300 -515.64755 -515.64755 2.6802965 4.1733273 -0.42674251 4.2943049 -515.64755 0 538400 -515.64755 -515.64755 1.2246275 2.2134178 1.7398553 -0.27939046 -515.64755 0 538500 -515.64755 -515.64755 0.24264237 0.043845188 0.54429964 0.13978228 -515.64755 0 538600 -515.64755 -515.64755 0.10163691 0.20524433 0.081894322 0.017772082 -515.64755 0 538700 -515.64755 -515.64755 -0.0018337535 -0.0023696576 -0.001735507 -0.0013960957 -515.64755 0 538709 -515.64755 -515.64755 -0.0001312448 0.0014497798 -0.0010550597 -0.00078845456 -515.64755 0 Loop time of 1.24673 on 1 procs for 762 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 = -515.63646606 -515.647550049 -515.647550049 Force two-norm initial, final = 1.56731 5.63682e-06 Force max component initial, final = 1.49993 1.18635e-06 Final line search alpha, max atom move = 1 1.18635e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0556 | 1.0556 | 1.0556 | 0.0 | 84.67 Neigh | 0.050676 | 0.050676 | 0.050676 | 0.0 | 4.06 Comm | 0.025053 | 0.025053 | 0.025053 | 0.0 | 2.01 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.07 Other | | 0.1144 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 538709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538709 -515.75975 -515.75975 -603.5493 -35.185675 -3.6433861 -1771.8188 -515.75975 0 538800 -515.76942 -515.76942 -14.68788 -38.714621 11.391509 -16.740527 -515.76942 0 538900 -515.76955 -515.76955 -1.7551924 2.1703778 -6.5588812 -0.87707387 -515.76955 0 539000 -515.76955 -515.76955 -1.0835177 -3.9644823 -0.027014022 0.74094308 -515.76955 0 539100 -515.76955 -515.76955 0.21002478 0.13652216 0.33303058 0.16052159 -515.76955 0 539200 -515.76955 -515.76955 0.003025495 0.030234604 -0.0032691187 -0.017889 -515.76955 0 539300 -515.76955 -515.76955 0.00057422696 -0.0032528242 0.0029429659 0.0020325392 -515.76955 0 539400 -515.76955 -515.76955 0.0021537186 0.0040214586 0.0045240539 -0.0020843568 -515.76955 0 539474 -515.76955 -515.76955 -7.2572673e-05 -0.00011351777 -3.4953695e-05 -6.9246558e-05 -515.76955 0 Loop time of 0.901156 on 1 procs for 765 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 = -515.759752641 -515.7695503 -515.7695503 Force two-norm initial, final = 1.46812 1.09012e-07 Force max component initial, final = 1.40163 8.97473e-08 Final line search alpha, max atom move = 1 8.97473e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73991 | 0.73991 | 0.73991 | 0.0 | 82.11 Neigh | 0.074909 | 0.074909 | 0.074909 | 0.0 | 8.31 Comm | 0.022059 | 0.022059 | 0.022059 | 0.0 | 2.45 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.08 Other | | 0.06344 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 539474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539474 -515.86939 -515.86939 -509.05587 -87.934012 69.444582 -1508.6782 -515.86939 0 539500 -515.87572 -515.87572 276.66343 240.41914 362.18203 227.38911 -515.87572 0 539600 -515.87653 -515.87653 27.918957 2.5187014 -25.774157 107.01233 -515.87653 0 539700 -515.87655 -515.87655 -0.023192987 -0.61506429 -0.26326562 0.80875095 -515.87655 0 539800 -515.87655 -515.87655 -0.12176294 -0.31621453 0.37792616 -0.42700045 -515.87655 0 539900 -515.87655 -515.87655 0.013973151 -0.19541398 0.063642867 0.17369057 -515.87655 0 540000 -515.87655 -515.87655 0.00060083195 0.0037104647 -0.0002350873 -0.0016728815 -515.87655 0 540100 -515.87655 -515.87655 -0.00021344823 -0.00032552671 -0.00017673656 -0.00013808143 -515.87655 0 540200 -515.87655 -515.87655 7.907432e-09 -7.1654626e-08 -2.1783153e-08 1.1716008e-07 -515.87655 0 540265 -515.87655 -515.87655 4.8029832e-09 3.1736579e-09 1.4156135e-08 -2.9208434e-09 -515.87655 0 Loop time of 1.1499 on 1 procs for 791 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 = -515.869394664 -515.876545409 -515.876545409 Force two-norm initial, final = 1.25473 1.997e-11 Force max component initial, final = 1.19295 1.11894e-11 Final line search alpha, max atom move = 1 1.11894e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95174 | 0.95174 | 0.95174 | 0.0 | 82.77 Neigh | 0.033016 | 0.033016 | 0.033016 | 0.0 | 2.87 Comm | 0.048474 | 0.048474 | 0.048474 | 0.0 | 4.22 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.07 Other | | 0.1158 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 540265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540265 -515.95303 -515.95303 -435.25576 -246.2531 89.271839 -1148.786 -515.95303 0 540300 -515.95687 -515.95687 -10.95353 4.0117616 -28.796723 -8.0756302 -515.95687 0 540400 -515.95714 -515.95714 8.8466563 12.702785 15.78045 -1.9432664 -515.95714 0 540500 -515.95714 -515.95714 -2.1928982 -1.7127579 -1.0331742 -3.8327626 -515.95714 0 540600 -515.95714 -515.95714 0.28539545 0.035447151 0.53380761 0.28693159 -515.95714 0 540700 -515.95714 -515.95714 -0.010527809 0.03039234 -0.028730325 -0.033245441 -515.95714 0 540800 -515.95714 -515.95714 0.00031637659 0.00020985102 0.0002611622 0.00047811657 -515.95714 0 540900 -515.95714 -515.95714 -1.724637e-06 -8.3405153e-07 -4.5706793e-06 2.3081973e-07 -515.95714 0 540920 -515.95714 -515.95714 2.4506455e-06 2.9551113e-06 -1.2134219e-06 5.6102471e-06 -515.95714 0 Loop time of 0.871286 on 1 procs for 655 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 = -515.953025673 -515.957137829 -515.957137829 Force two-norm initial, final = 0.97618 5.83297e-09 Force max component initial, final = 0.908056 4.43499e-09 Final line search alpha, max atom move = 1 4.43499e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73474 | 0.73474 | 0.73474 | 0.0 | 84.33 Neigh | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.49 Comm | 0.018562 | 0.018562 | 0.018562 | 0.0 | 2.13 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.07 Other | | 0.09547 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540920 -516.00078 -516.00078 -258.55029 -315.51544 185.43116 -645.56659 -516.00078 0 541000 -516.00204 -516.00204 -5.0265694 -7.8559722 -11.182128 3.9583922 -516.00204 0 541100 -516.00206 -516.00206 -0.20008542 1.2678845 -0.45752325 -1.4106175 -516.00206 0 541200 -516.00206 -516.00206 -0.31731619 -0.97304173 -0.19175963 0.21285279 -516.00206 0 541300 -516.00206 -516.00206 -0.10246736 -0.11118058 -0.10294282 -0.093278682 -516.00206 0 541400 -516.00206 -516.00206 -1.0315518e-05 -4.8975082e-05 -0.00016960121 0.00018762974 -516.00206 0 541425 -516.00206 -516.00206 2.6623791e-08 -7.8975523e-06 3.1580484e-06 4.8193753e-06 -516.00206 0 Loop time of 0.508479 on 1 procs for 505 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.000779761 -516.002056058 -516.002056058 Force two-norm initial, final = 0.609025 1.01494e-08 Force max component initial, final = 0.510143 6.24035e-09 Final line search alpha, max atom move = 1 6.24035e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42776 | 0.42776 | 0.42776 | 0.0 | 84.13 Neigh | 0.024981 | 0.024981 | 0.024981 | 0.0 | 4.91 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 2.83 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.09 Other | | 0.04078 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 541425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541425 -516.00764 -516.00764 -71.790532 -378.07661 268.61104 -105.90602 -516.00764 0 541500 -516.00771 -516.00771 -1.1957827 -2.1169976 -2.4163616 0.94601103 -516.00771 0 541600 -516.00771 -516.00771 0.44193614 0.36150776 0.26296966 0.701331 -516.00771 0 541700 -516.00771 -516.00771 -0.14344138 -0.15467627 -0.27217081 -0.0034770806 -516.00771 0 541800 -516.00771 -516.00771 0.020344118 0.014186981 0.018816819 0.028028555 -516.00771 0 541824 -516.00771 -516.00771 -0.0088736525 0.016299104 0.04369625 -0.086616312 -516.00771 0 Loop time of 0.687864 on 1 procs for 399 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 = -516.007639639 -516.007708047 -516.007708047 Force two-norm initial, final = 0.376612 7.79785e-05 Force max component initial, final = 0.298719 6.84345e-05 Final line search alpha, max atom move = 1 6.84345e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6035 | 0.6035 | 0.6035 | 0.0 | 87.73 Neigh | 0.011137 | 0.011137 | 0.011137 | 0.0 | 1.62 Comm | 0.011252 | 0.011252 | 0.011252 | 0.0 | 1.64 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.06 Other | | 0.06151 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541824 -515.97771 -515.97771 100.13399 -412.11181 326.69664 385.81714 -515.97771 0 541900 -515.97823 -515.97823 0.74180148 2.8980646 1.3796843 -2.0523444 -515.97823 0 542000 -515.97824 -515.97824 0.041759465 -0.016679018 -0.097087368 0.23904478 -515.97824 0 542100 -515.97824 -515.97824 0.0034854121 0.015350876 -0.022860343 0.017965703 -515.97824 0 542200 -515.97824 -515.97824 3.4427422e-05 2.4495109e-05 2.9915251e-05 4.8871904e-05 -515.97824 0 542300 -515.97824 -515.97824 -2.2172012e-08 -2.2339895e-08 -1.0475252e-08 -3.3700889e-08 -515.97824 0 542342 -515.97824 -515.97824 4.7398601e-09 -4.8274485e-09 1.9959266e-08 -9.1223761e-10 -515.97824 0 Loop time of 1.03542 on 1 procs for 518 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 = -515.977710186 -515.978236765 -515.978236765 Force two-norm initial, final = 0.525994 1.7277e-11 Force max component initial, final = 0.325596 1.57677e-11 Final line search alpha, max atom move = 1 1.57677e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91657 | 0.91657 | 0.91657 | 0.0 | 88.52 Neigh | 0.013281 | 0.013281 | 0.013281 | 0.0 | 1.28 Comm | 0.030756 | 0.030756 | 0.030756 | 0.0 | 2.97 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.05 Other | | 0.07419 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 542342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542342 -515.92155 -515.92155 236.64391 -405.34695 353.4828 761.79589 -515.92155 0 542400 -515.92329 -515.92329 -4.751631 7.8679113 -9.8001742 -12.32263 -515.92329 0 542500 -515.92333 -515.92333 2.7493089 2.2670913 5.3285848 0.6522505 -515.92333 0 542600 -515.92333 -515.92333 -1.2614867 -0.23205983 -0.43179109 -3.1206093 -515.92333 0 542700 -515.92333 -515.92333 -0.0043354803 0.069004488 -0.065645748 -0.016365181 -515.92333 0 542800 -515.92333 -515.92333 0.022298932 0.034593794 0.010377109 0.021925892 -515.92333 0 542900 -515.92333 -515.92333 8.2695803e-06 -5.13171e-06 1.6557629e-05 1.3382822e-05 -515.92333 0 543000 -515.92333 -515.92333 2.3380718e-07 6.1364338e-07 1.9089071e-06 -1.8211289e-06 -515.92333 0 543098 -515.92333 -515.92333 -1.4606595e-07 -2.0494759e-07 -1.8684503e-08 -2.1456574e-07 -515.92333 0 Loop time of 1.51011 on 1 procs for 756 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 = -515.921547611 -515.92333313 -515.92333313 Force two-norm initial, final = 0.764196 2.37205e-10 Force max component initial, final = 0.601908 1.69516e-10 Final line search alpha, max atom move = 1 1.69516e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2871 | 1.2871 | 1.2871 | 0.0 | 85.23 Neigh | 0.065537 | 0.065537 | 0.065537 | 0.0 | 4.34 Comm | 0.033582 | 0.033582 | 0.033582 | 0.0 | 2.22 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.05 Other | | 0.123 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543098 -515.85178 -515.85178 328.78776 -356.48218 350.90629 991.93918 -515.85178 0 543100 -515.85201 -515.85201 42.788865 173.18815 86.183317 -131.00487 -515.85201 0 543200 -515.85465 -515.85465 16.361845 -5.7636609 10.248299 44.600896 -515.85465 0 543300 -515.85466 -515.85466 -1.1358129 -0.11747287 -2.1407768 -1.1491889 -515.85466 0 543400 -515.85466 -515.85466 0.30983117 -0.16243485 0.79514883 0.29677952 -515.85466 0 543500 -515.85466 -515.85466 0.030683089 -0.18712276 0.013965027 0.265207 -515.85466 0 543600 -515.85466 -515.85466 0.34239868 0.3157878 0.46806878 0.24333947 -515.85466 0 543700 -515.85466 -515.85466 0.054102978 0.051380011 0.049123634 0.061805288 -515.85466 0 543750 -515.85466 -515.85466 0.095581855 0.033410216 0.10319814 0.1501372 -515.85466 0 Loop time of 1.10455 on 1 procs for 652 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 = -515.851776201 -515.854655808 -515.854655808 Force two-norm initial, final = 0.91553 0.00017614 Force max component initial, final = 0.783861 0.000118632 Final line search alpha, max atom move = 1 0.000118632 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95234 | 0.95234 | 0.95234 | 0.0 | 86.22 Neigh | 0.039699 | 0.039699 | 0.039699 | 0.0 | 3.59 Comm | 0.030444 | 0.030444 | 0.030444 | 0.0 | 2.76 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.06 Other | | 0.08133 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 543750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543750 -515.77965 -515.77965 379.47865 -270.79945 326.3126 1082.9228 -515.77965 0 543800 -515.7829 -515.7829 -14.983349 0.50324787 -41.12341 -4.3298848 -515.7829 0 543900 -515.78298 -515.78298 0.53710361 0.57035178 1.7972464 -0.75628735 -515.78298 0 544000 -515.78298 -515.78298 1.1605636 2.3971395 -0.34442632 1.4289775 -515.78298 0 544100 -515.78298 -515.78298 -0.19475199 -0.58925547 -0.55475999 0.55975948 -515.78298 0 544200 -515.78298 -515.78298 0.0060987381 0.0059025991 0.0067003563 0.0056932589 -515.78298 0 544257 -515.78298 -515.78298 -0.00077688573 -0.0017456249 -0.0023155727 0.0017305403 -515.78298 0 Loop time of 0.891841 on 1 procs for 507 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 = -515.779653496 -515.782976561 -515.782976561 Force two-norm initial, final = 0.960523 3.01221e-06 Force max component initial, final = 0.855932 1.83052e-06 Final line search alpha, max atom move = 1 1.83052e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74379 | 0.74379 | 0.74379 | 0.0 | 83.40 Neigh | 0.017812 | 0.017812 | 0.017812 | 0.0 | 2.00 Comm | 0.042397 | 0.042397 | 0.042397 | 0.0 | 4.75 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.06 Other | | 0.08723 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 544257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544257 -515.71376 -515.71376 398.75626 -154.51796 288.2542 1062.5325 -515.71376 0 544300 -515.71676 -515.71676 -55.755037 -92.960664 -30.451733 -43.852714 -515.71676 0 544400 -515.71688 -515.71688 4.3830945 3.8108059 4.3737267 4.9647508 -515.71688 0 544500 -515.71688 -515.71688 0.17687433 2.0609298 -0.92574763 -0.6045592 -515.71688 0 544600 -515.71688 -515.71688 -0.0059109313 0.12185339 0.051931461 -0.19151764 -515.71688 0 544700 -515.71688 -515.71688 -5.5476776e-05 -6.8454988e-05 -6.4013248e-05 -3.3962093e-05 -515.71688 0 544800 -515.71688 -515.71688 1.6558387e-08 9.60136e-09 2.6055402e-08 1.4018399e-08 -515.71688 0 544862 -515.71688 -515.71688 5.3246107e-09 2.5395143e-09 4.1018177e-09 9.3325001e-09 -515.71688 0 Loop time of 0.933055 on 1 procs for 605 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 = -515.713756432 -515.716878129 -515.716878129 Force two-norm initial, final = 0.91873 1.06226e-11 Force max component initial, final = 0.840016 7.37771e-12 Final line search alpha, max atom move = 1 7.37771e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76448 | 0.76448 | 0.76448 | 0.0 | 81.93 Neigh | 0.05486 | 0.05486 | 0.05486 | 0.0 | 5.88 Comm | 0.017373 | 0.017373 | 0.017373 | 0.0 | 1.86 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.016693 | 0.016693 | 0.016693 | 0.0 | 1.79 Other | | 0.07951 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 544862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544862 -515.65994 -515.65994 367.26034 -78.389723 234.08874 946.08201 -515.65994 0 544900 -515.66218 -515.66218 -16.185281 -50.457422 9.8115646 -7.9099847 -515.66218 0 545000 -515.66234 -515.66234 12.775671 14.514486 8.6281445 15.184381 -515.66234 0 545100 -515.66234 -515.66234 0.20150976 0.514693 0.86017788 -0.77034162 -515.66234 0 545200 -515.66234 -515.66234 0.0022167777 -0.017019995 0.0058271708 0.017843157 -515.66234 0 545241 -515.66234 -515.66234 -0.0045928696 -0.022521529 -0.036091391 0.044834311 -515.66234 0 Loop time of 0.430858 on 1 procs for 379 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.659937207 -515.66234095 -515.66234095 Force two-norm initial, final = 0.807029 4.90132e-05 Force max component initial, final = 0.748144 3.54529e-05 Final line search alpha, max atom move = 1 3.54529e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34263 | 0.34263 | 0.34263 | 0.0 | 79.52 Neigh | 0.041896 | 0.041896 | 0.041896 | 0.0 | 9.72 Comm | 0.013115 | 0.013115 | 0.013115 | 0.0 | 3.04 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.09 Other | | 0.03277 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545241 -515.61941 -515.61941 288.08415 -64.605372 167.4222 761.43563 -515.61941 0 545300 -515.62086 -515.62086 4.578816 -15.800158 23.284704 6.2519023 -515.62086 0 545400 -515.6209 -515.6209 0.44913715 3.7944776 -0.9330302 -1.5140359 -515.6209 0 545500 -515.6209 -515.6209 0.73885723 -0.42067071 3.2984317 -0.66118927 -515.6209 0 545600 -515.6209 -515.6209 0.30906407 -0.15716182 0.50728773 0.5770663 -515.6209 0 545700 -515.6209 -515.6209 0.00092485383 -0.0059444975 0.015330655 -0.0066115963 -515.6209 0 545701 -515.6209 -515.6209 0.0011129667 0.00033431713 0.00095591751 0.0020486656 -515.6209 0 Loop time of 0.718141 on 1 procs for 460 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619405446 -515.620904043 -515.620904043 Force two-norm initial, final = 0.643788 2.57333e-06 Force max component initial, final = 0.602272 1.62038e-06 Final line search alpha, max atom move = 1 1.62038e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61834 | 0.61834 | 0.61834 | 0.0 | 86.10 Neigh | 0.018522 | 0.018522 | 0.018522 | 0.0 | 2.58 Comm | 0.029532 | 0.029532 | 0.029532 | 0.0 | 4.11 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.06 Other | | 0.05119 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 545701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545701 -515.59357 -515.59357 232.72798 13.264111 115.76726 569.15257 -515.59357 0 545800 -515.59434 -515.59434 4.0714595 -5.3596778 21.145039 -3.570983 -515.59434 0 545900 -515.59434 -515.59434 0.48851768 -0.41675007 1.2424361 0.63986702 -515.59434 0 546000 -515.59434 -515.59434 0.7776831 1.1516532 2.0703308 -0.88893472 -515.59434 0 546100 -515.59434 -515.59434 -0.01160148 0.022717105 -0.073740898 0.016219354 -515.59434 0 546200 -515.59434 -515.59434 -0.00054638935 0.00052157392 -0.0058418878 0.0036811458 -515.59434 0 546205 -515.59434 -515.59434 0.00042979009 0.00035247152 0.00013799744 0.00079890131 -515.59434 0 Loop time of 1.06093 on 1 procs for 504 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 = -515.593568601 -515.594344353 -515.594344353 Force two-norm initial, final = 0.475746 1.18201e-06 Force max component initial, final = 0.450269 6.3202e-07 Final line search alpha, max atom move = 1 6.3202e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92475 | 0.92475 | 0.92475 | 0.0 | 87.16 Neigh | 0.031911 | 0.031911 | 0.031911 | 0.0 | 3.01 Comm | 0.027301 | 0.027301 | 0.027301 | 0.0 | 2.57 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.05 Other | | 0.07636 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 546205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546205 -515.58133 -515.58133 115.45158 -44.513781 59.291421 331.57709 -515.58133 0 546300 -515.58154 -515.58154 -1.8384896 -1.5531424 -2.3506841 -1.6116422 -515.58154 0 546400 -515.58154 -515.58154 -1.434361 -1.8104688 -1.765297 -0.72731722 -515.58154 0 546500 -515.58154 -515.58154 -0.51930636 0.024520452 -0.85145454 -0.73098498 -515.58154 0 546600 -515.58154 -515.58154 -0.33464825 -0.10079596 -0.36781462 -0.53533415 -515.58154 0 546700 -515.58154 -515.58154 -0.0020786792 -0.015007734 -0.0017019284 0.010473625 -515.58154 0 546730 -515.58154 -515.58154 -0.0053807275 -0.0068054748 -0.0070181096 -0.002318598 -515.58154 0 Loop time of 1.08207 on 1 procs for 525 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.581330738 -515.581543675 -515.581543675 Force two-norm initial, final = 0.274843 1.03257e-05 Force max component initial, final = 0.262358 5.55348e-06 Final line search alpha, max atom move = 1 5.55348e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85053 | 0.85053 | 0.85053 | 0.0 | 78.60 Neigh | 0.042593 | 0.042593 | 0.042593 | 0.0 | 3.94 Comm | 0.059315 | 0.059315 | 0.059315 | 0.0 | 5.48 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.05 Other | | 0.129 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 546730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546730 -515.58193 -515.58193 42.556871 32.919168 1.2950655 93.45638 -515.58193 0 546800 -515.58194 -515.58194 -0.67205107 3.6997322 3.3757913 -9.0916768 -515.58194 0 546900 -515.58194 -515.58194 0.041934256 0.052155963 0.041585687 0.032061119 -515.58194 0 547000 -515.58194 -515.58194 0.00012720392 0.0012734859 0.00049469528 -0.0013865694 -515.58194 0 547100 -515.58194 -515.58194 2.7848405e-07 8.514717e-05 -7.5689002e-05 -8.6227159e-06 -515.58194 0 547200 -515.58194 -515.58194 1.8435905e-08 1.9525863e-08 1.9379413e-08 1.6402439e-08 -515.58194 0 547241 -515.58194 -515.58194 1.1612025e-08 9.6485198e-09 1.0613409e-08 1.4574146e-08 -515.58194 0 Loop time of 0.777568 on 1 procs for 511 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 = -515.581932034 -515.581942477 -515.581942477 Force two-norm initial, final = 0.0789909 2.39192e-11 Force max component initial, final = 0.0739525 1.15326e-11 Final line search alpha, max atom move = 1 1.15326e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68836 | 0.68836 | 0.68836 | 0.0 | 88.53 Neigh | 0.002907 | 0.002907 | 0.002907 | 0.0 | 0.37 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 1.77 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.06 Other | | 0.07192 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 547241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547241 -515.59536 -515.59536 -25.708532 91.439549 -49.841549 -118.7236 -515.59536 0 547300 -515.59549 -515.59549 6.9228751 9.7709852 5.8208454 5.1767946 -515.59549 0 547400 -515.59549 -515.59549 1.1946474 0.81357622 2.0034088 0.76695708 -515.59549 0 547500 -515.59549 -515.59549 0.026889361 -0.10697648 0.27787222 -0.090227658 -515.59549 0 547600 -515.59549 -515.59549 -0.63789587 -0.77933297 -0.43049313 -0.70386152 -515.59549 0 547700 -515.59549 -515.59549 -0.0066009017 -0.0062216254 -0.0094828698 -0.0040982099 -515.59549 0 547800 -515.59549 -515.59549 -1.3701338e-06 -1.9381556e-06 -1.7735011e-06 -3.9874474e-07 -515.59549 0 547900 -515.59549 -515.59549 9.6496186e-08 1.1504864e-07 2.701734e-07 -9.5733475e-08 -515.59549 0 547925 -515.59549 -515.59549 1.5673301e-08 1.6111857e-08 7.322641e-09 2.3585406e-08 -515.59549 0 Loop time of 1.06539 on 1 procs for 684 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 = -515.595361824 -515.595487657 -515.595487657 Force two-norm initial, final = 0.138398 4.07791e-11 Force max component initial, final = 0.0939491 1.8664e-11 Final line search alpha, max atom move = 1 1.8664e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94256 | 0.94256 | 0.94256 | 0.0 | 88.47 Neigh | 0.03476 | 0.03476 | 0.03476 | 0.0 | 3.26 Comm | 0.033533 | 0.033533 | 0.033533 | 0.0 | 3.15 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.05379 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 547925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547925 -515.6228 -515.6228 -157.61539 10.297137 -105.38298 -377.76034 -515.6228 0 548000 -515.62343 -515.62343 -5.4768431 -8.8294685 -12.617841 5.0167806 -515.62343 0 548100 -515.62343 -515.62343 -1.4875739 -2.0028938 -0.45520958 -2.0046183 -515.62343 0 548200 -515.62343 -515.62343 -0.22985873 -0.15421865 -0.2397995 -0.29555804 -515.62343 0 548300 -515.62343 -515.62343 -0.0071380107 0.071926071 -0.081816301 -0.011523802 -515.62343 0 548352 -515.62343 -515.62343 -0.030744045 -0.039047243 -0.023193351 -0.029991539 -515.62343 0 Loop time of 0.521083 on 1 procs for 427 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 = -515.622801095 -515.623433432 -515.623433432 Force two-norm initial, final = 0.333774 4.3801e-05 Force max component initial, final = 0.298923 3.08944e-05 Final line search alpha, max atom move = 1 3.08944e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4441 | 0.4441 | 0.4441 | 0.0 | 85.23 Neigh | 0.017198 | 0.017198 | 0.017198 | 0.0 | 3.30 Comm | 0.02434 | 0.02434 | 0.02434 | 0.0 | 4.67 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.08 Other | | 0.03494 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 548352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548352 -515.66353 -515.66353 -224.97439 105.37844 -159.0113 -621.29032 -515.66353 0 548400 -515.66485 -515.66485 19.226949 13.988503 -9.9845045 53.67685 -515.66485 0 548500 -515.66491 -515.66491 -6.1696983 -4.6288535 -2.0263402 -11.853901 -515.66491 0 548600 -515.66491 -515.66491 0.81976151 -2.0066296 1.269456 3.1964581 -515.66491 0 548700 -515.66491 -515.66491 0.7739773 0.8402606 0.48402653 0.99764478 -515.66491 0 548800 -515.66491 -515.66491 -0.0073696344 0.013125884 -0.024405065 -0.010829722 -515.66491 0 548900 -515.66491 -515.66491 -9.2455752e-05 -2.8965909e-05 -1.8550212e-05 -0.00022985114 -515.66491 0 549000 -515.66491 -515.66491 2.4925193e-07 1.1916787e-06 1.6197306e-06 -2.0636535e-06 -515.66491 0 549100 -515.66491 -515.66491 6.7311716e-08 7.5795931e-08 3.515857e-08 9.0980648e-08 -515.66491 0 549176 -515.66491 -515.66491 8.7580468e-09 1.6816996e-08 1.3542696e-08 -4.0855515e-09 -515.66491 0 Loop time of 1.48846 on 1 procs for 824 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 = -515.663530097 -515.664907704 -515.664907704 Force two-norm initial, final = 0.541901 2.01956e-11 Force max component initial, final = 0.49157 1.33028e-11 Final line search alpha, max atom move = 1 1.33028e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.285 | 1.285 | 1.285 | 0.0 | 86.33 Neigh | 0.025521 | 0.025521 | 0.025521 | 0.0 | 1.71 Comm | 0.039137 | 0.039137 | 0.039137 | 0.0 | 2.63 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.05 Other | | 0.1379 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 549176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549176 -515.71612 -515.71612 -310.63856 60.802703 -220.31366 -772.40473 -515.71612 0 549200 -515.71809 -515.71809 71.528047 -54.650614 191.14278 78.091974 -515.71809 0 549300 -515.71831 -515.71831 6.413979 13.002062 4.4177569 1.8221184 -515.71831 0 549400 -515.71831 -515.71831 -0.12097013 -0.52741995 -1.4086025 1.5731121 -515.71831 0 549500 -515.71831 -515.71831 0.34441466 0.27250375 -0.19786468 0.95860492 -515.71831 0 549600 -515.71831 -515.71831 0.14506256 0.37313301 -0.11090458 0.17295926 -515.71831 0 549700 -515.71831 -515.71831 0.02124981 -0.011399613 0.022363888 0.052785155 -515.71831 0 549800 -515.71831 -515.71831 0.020296167 -0.0028975125 0.04477715 0.019008862 -515.71831 0 549824 -515.71831 -515.71831 0.026728568 0.053447234 -0.01158627 0.038324741 -515.71831 0 Loop time of 1.26225 on 1 procs for 648 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 = -515.716116003 -515.718310482 -515.718310482 Force two-norm initial, final = 0.67278 6.84074e-05 Force max component initial, final = 0.611029 4.2269e-05 Final line search alpha, max atom move = 1 4.2269e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0303 | 1.0303 | 1.0303 | 0.0 | 81.62 Neigh | 0.036324 | 0.036324 | 0.036324 | 0.0 | 2.88 Comm | 0.050021 | 0.050021 | 0.050021 | 0.0 | 3.96 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.05 Other | | 0.1449 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 549824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549824 -515.77822 -515.77822 -299.6023 175.15347 -252.82623 -821.13415 -515.77822 0 549900 -515.78075 -515.78075 -33.505118 -51.625337 -15.489618 -33.400399 -515.78075 0 550000 -515.78079 -515.78079 3.196644 3.8350615 4.8089163 0.94595438 -515.78079 0 550100 -515.78079 -515.78079 -0.32247676 -0.02371628 -0.16286863 -0.78084536 -515.78079 0 550200 -515.78079 -515.78079 0.004661297 -0.0088328464 -0.0048759531 0.02769269 -515.78079 0 550300 -515.78079 -515.78079 6.7974591e-05 6.7544163e-05 6.4534294e-05 7.1845317e-05 -515.78079 0 550400 -515.78079 -515.78079 7.3118276e-07 8.9995402e-07 4.5500712e-07 8.3858715e-07 -515.78079 0 550440 -515.78079 -515.78079 -2.1023169e-08 -2.0610125e-08 -1.4397572e-08 -2.8061811e-08 -515.78079 0 Loop time of 0.992974 on 1 procs for 616 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 = -515.778219004 -515.780793887 -515.780793887 Force two-norm initial, final = 0.732204 3.44358e-11 Force max component initial, final = 0.649427 2.21949e-11 Final line search alpha, max atom move = 1 2.21949e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84823 | 0.84823 | 0.84823 | 0.0 | 85.42 Neigh | 0.058693 | 0.058693 | 0.058693 | 0.0 | 5.91 Comm | 0.033502 | 0.033502 | 0.033502 | 0.0 | 3.37 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.06 Other | | 0.05185 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 550440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550440 -515.84309 -515.84309 -263.00201 276.96454 -277.71359 -788.25697 -515.84309 0 550500 -515.84551 -515.84551 -14.077905 -10.345429 -34.566458 2.6781728 -515.84551 0 550600 -515.84559 -515.84559 -1.921755 -6.6896281 6.915029 -5.9906659 -515.84559 0 550700 -515.84559 -515.84559 -0.2510157 -3.1750284 2.5113145 -0.089333243 -515.84559 0 550800 -515.84559 -515.84559 3.0818692 2.1786183 4.2168271 2.8501621 -515.84559 0 550900 -515.84559 -515.84559 0.043708395 0.0048786859 0.018507097 0.1077394 -515.84559 0 550934 -515.84559 -515.84559 0.0072937659 0.0090657465 0.0063743139 0.0064412373 -515.84559 0 Loop time of 0.511646 on 1 procs for 494 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843090233 -515.845591421 -515.845591421 Force two-norm initial, final = 0.73413 1.03768e-05 Force max component initial, final = 0.623285 7.16582e-06 Final line search alpha, max atom move = 1 7.16582e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42296 | 0.42296 | 0.42296 | 0.0 | 82.67 Neigh | 0.031092 | 0.031092 | 0.031092 | 0.0 | 6.08 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 2.95 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.10 Other | | 0.04189 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 550934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550934 -515.90203 -515.90203 -209.95432 344.75456 -292.27438 -682.34314 -515.90203 0 551000 -515.90401 -515.90401 -10.939188 -9.4614099 -12.147888 -11.208265 -515.90401 0 551100 -515.90405 -515.90405 1.8076091 1.4311594 0.40085338 3.5908146 -515.90405 0 551200 -515.90405 -515.90405 0.36528019 -0.12404912 0.27098666 0.94890302 -515.90405 0 551300 -515.90405 -515.90405 -0.57221549 -0.75877766 -0.24195053 -0.71591829 -515.90405 0 551400 -515.90405 -515.90405 0.074331278 0.050672848 0.098745144 0.073575842 -515.90405 0 551500 -515.90405 -515.90405 0.0007653907 0.0014617062 0.00039478956 0.00043967636 -515.90405 0 551600 -515.90405 -515.90405 1.1101971e-05 1.584038e-05 6.2836092e-06 1.1181924e-05 -515.90405 0 551700 -515.90405 -515.90405 -5.2424151e-08 6.1898793e-09 -9.5005994e-08 -6.8456339e-08 -515.90405 0 551720 -515.90405 -515.90405 2.6742521e-08 3.2041461e-08 3.3983863e-08 1.4202237e-08 -515.90405 0 Loop time of 1.26828 on 1 procs for 786 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 = -515.902030108 -515.90404567 -515.90404567 Force two-norm initial, final = 0.67879 3.95563e-11 Force max component initial, final = 0.53943 2.68645e-11 Final line search alpha, max atom move = 1 2.68645e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 88.26 Neigh | 0.025951 | 0.025951 | 0.025951 | 0.0 | 2.05 Comm | 0.037605 | 0.037605 | 0.037605 | 0.0 | 2.97 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.06 Other | | 0.08447 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551720 -515.94642 -515.94642 -167.75661 358.60642 -295.61602 -566.26022 -515.94642 0 551800 -515.9476 -515.9476 0.30143328 -7.2359668 -5.3116931 13.45196 -515.9476 0 551900 -515.94762 -515.94762 2.2632425 1.6600537 5.6198452 -0.4901715 -515.94762 0 552000 -515.94762 -515.94762 0.98959481 -0.26715731 1.9027446 1.3331971 -515.94762 0 552100 -515.94762 -515.94762 0.8489191 0.22854057 1.0319724 1.2862443 -515.94762 0 552200 -515.94762 -515.94762 -0.0026672781 0.018331395 -0.0097811114 -0.016552118 -515.94762 0 552300 -515.94762 -515.94762 -3.3995696e-06 -3.0841836e-05 5.8533223e-06 1.4789804e-05 -515.94762 0 552400 -515.94762 -515.94762 6.4044723e-07 1.6584295e-06 3.5766621e-07 -9.4754026e-08 -515.94762 0 552480 -515.94762 -515.94762 1.4976511e-08 3.0231941e-08 7.4209981e-09 7.2765941e-09 -515.94762 0 Loop time of 1.85582 on 1 procs for 760 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 = -515.94642308 -515.947619349 -515.947619349 Force two-norm initial, final = 0.598416 3.06874e-11 Force max component initial, final = 0.447582 2.38875e-11 Final line search alpha, max atom move = 1 2.38875e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4929 | 1.4929 | 1.4929 | 0.0 | 80.44 Neigh | 0.074561 | 0.074561 | 0.074561 | 0.0 | 4.02 Comm | 0.1035 | 0.1035 | 0.1035 | 0.0 | 5.58 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.05 Other | | 0.1838 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 552480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552480 -515.96559 -515.96559 -43.020865 366.2773 -272.3132 -223.0267 -515.96559 0 552500 -515.96576 -515.96576 52.43983 62.952586 36.082851 58.284053 -515.96576 0 552600 -515.96579 -515.96579 0.45337181 -1.2954665 -2.425553 5.0811349 -515.96579 0 552700 -515.96579 -515.96579 -0.039451388 0.95794316 -0.86129507 -0.21500225 -515.96579 0 552800 -515.96579 -515.96579 0.082104072 0.61272225 -0.013126979 -0.35328305 -515.96579 0 552900 -515.96579 -515.96579 0.0061609926 0.022032278 0.024757164 -0.028306464 -515.96579 0 552991 -515.96579 -515.96579 -0.0047621479 0.0090173138 -0.013738752 -0.009565005 -515.96579 0 Loop time of 1.20656 on 1 procs for 511 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 = -515.965592201 -515.96578667 -515.96578667 Force two-norm initial, final = 0.405115 1.51024e-05 Force max component initial, final = 0.289473 1.08591e-05 Final line search alpha, max atom move = 1 1.08591e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.024 | 1.024 | 1.024 | 0.0 | 84.87 Neigh | 0.011349 | 0.011349 | 0.011349 | 0.0 | 0.94 Comm | 0.033184 | 0.033184 | 0.033184 | 0.0 | 2.75 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.05 Other | | 0.1373 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 552991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552991 -515.94926 -515.94926 85.525472 310.78041 -225.17944 170.97544 -515.94926 0 553000 -515.94943 -515.94943 -124.05332 -165.76714 -52.085969 -154.30684 -515.94943 0 553100 -515.94946 -515.94946 3.6795009 2.5821568 6.9861819 1.4701642 -515.94946 0 553200 -515.94946 -515.94946 -0.17036959 -0.39474257 0.13499128 -0.25135749 -515.94946 0 553300 -515.94946 -515.94946 0.080265963 -0.14321654 0.13951985 0.24449458 -515.94946 0 553400 -515.94946 -515.94946 -0.00025863096 0.00057853551 0.0008607368 -0.0022151652 -515.94946 0 553488 -515.94946 -515.94946 2.7378656e-05 -1.4754874e-05 5.5980955e-05 4.0909887e-05 -515.94946 0 Loop time of 1.16551 on 1 procs for 497 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.949258256 -515.949458734 -515.949458734 Force two-norm initial, final = 0.339346 6.31031e-08 Force max component initial, final = 0.245605 4.42486e-08 Final line search alpha, max atom move = 1 4.42486e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9601 | 0.9601 | 0.9601 | 0.0 | 82.38 Neigh | 0.0089183 | 0.0089183 | 0.0089183 | 0.0 | 0.77 Comm | 0.016722 | 0.016722 | 0.016722 | 0.0 | 1.43 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.05 Other | | 0.179 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 553488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553488 -515.89447 -515.89447 268.83066 254.02075 -153.67603 706.14727 -515.89447 0 553500 -515.89603 -515.89603 88.073791 -49.883215 182.898 131.20658 -515.89603 0 553600 -515.89639 -515.89639 -13.023964 -18.949203 -7.9600831 -12.162607 -515.89639 0 553700 -515.89639 -515.89639 -3.316938 -3.2056232 -2.640527 -4.1046639 -515.89639 0 553800 -515.89639 -515.89639 0.033556134 0.017832041 0.0518241 0.03101226 -515.89639 0 553900 -515.89639 -515.89639 0.00018707512 0.00016014451 0.00019594793 0.00020513292 -515.89639 0 554000 -515.89639 -515.89639 8.5771858e-07 1.3282009e-06 1.9577256e-07 1.0491823e-06 -515.89639 0 554074 -515.89639 -515.89639 -1.9370232e-08 -1.250099e-08 4.0656648e-08 -8.6266356e-08 -515.89639 0 Loop time of 1.18534 on 1 procs for 586 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 = -515.894473623 -515.896392706 -515.896392706 Force two-norm initial, final = 0.641863 7.67329e-11 Force max component initial, final = 0.558088 6.81755e-11 Final line search alpha, max atom move = 1 6.81755e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94506 | 0.94506 | 0.94506 | 0.0 | 79.73 Neigh | 0.056022 | 0.056022 | 0.056022 | 0.0 | 4.73 Comm | 0.046221 | 0.046221 | 0.046221 | 0.0 | 3.90 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.06 Other | | 0.1372 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 554074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554074 -515.80751 -515.80751 390.74201 150.05809 -93.976243 1116.1442 -515.80751 0 554100 -515.8117 -515.8117 32.993648 25.991918 49.997355 22.99167 -515.8117 0 554200 -515.81219 -515.81219 5.1582632 -0.16094865 7.7532687 7.8824696 -515.81219 0 554300 -515.81219 -515.81219 -3.3246162 1.4241741 -3.0223752 -8.3756474 -515.81219 0 554400 -515.8122 -515.8122 -0.058219776 0.085019595 -0.075266455 -0.18441247 -515.8122 0 554500 -515.8122 -515.8122 0.065163214 0.078273468 0.049896444 0.067319731 -515.8122 0 554516 -515.8122 -515.8122 0.00036055862 0.0011555732 0.001462789 -0.0015366864 -515.8122 0 Loop time of 1.05415 on 1 procs for 442 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 = -515.80750547 -515.812195067 -515.812195067 Force two-norm initial, final = 0.955016 7.79069e-06 Force max component initial, final = 0.882282 1.72113e-06 Final line search alpha, max atom move = 1 1.72113e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84693 | 0.84693 | 0.84693 | 0.0 | 80.34 Neigh | 0.054162 | 0.054162 | 0.054162 | 0.0 | 5.14 Comm | 0.033705 | 0.033705 | 0.033705 | 0.0 | 3.20 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.012759 | 0.012759 | 0.012759 | 0.0 | 1.21 Other | | 0.1065 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 554516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554516 -515.69826 -515.69826 471.10003 3.1368092 -67.140438 1477.3037 -515.69826 0 554600 -515.7058 -515.7058 50.216794 64.483841 17.51115 68.655392 -515.7058 0 554700 -515.70587 -515.70587 -0.60572131 1.3056583 -0.37974993 -2.7430723 -515.70587 0 554800 -515.70588 -515.70588 0.06223211 -2.9408725 1.0715471 2.0560218 -515.70588 0 554900 -515.70588 -515.70588 -0.067917128 -0.074392792 -0.068743705 -0.060614888 -515.70588 0 555000 -515.70588 -515.70588 0.0047664008 0.0025827668 0.0049198821 0.0067965536 -515.70588 0 555004 -515.70588 -515.70588 -0.00038128483 1.6551834e-05 -0.0016195425 0.00045913614 -515.70588 0 Loop time of 0.642923 on 1 procs for 488 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 = -515.698257268 -515.70587693 -515.70587693 Force two-norm initial, final = 1.24543 1.51598e-06 Force max component initial, final = 1.1681 1.28101e-06 Final line search alpha, max atom move = 1 1.28101e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5232 | 0.5232 | 0.5232 | 0.0 | 81.38 Neigh | 0.048761 | 0.048761 | 0.048761 | 0.0 | 7.58 Comm | 0.018679 | 0.018679 | 0.018679 | 0.0 | 2.91 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.08 Other | | 0.05164 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555004 -515.57894 -515.57894 566.64055 -50.229892 7.012801 1743.1387 -515.57894 0 555100 -515.58884 -515.58884 -11.127155 -21.913278 -22.447627 10.979441 -515.58884 0 555200 -515.58894 -515.58894 -2.6968797 3.6075046 3.4322091 -15.130353 -515.58894 0 555300 -515.58894 -515.58894 0.27303224 -0.65215159 -0.75084115 2.2220895 -515.58894 0 555400 -515.58894 -515.58894 -0.03776502 0.26182239 0.060150569 -0.43526802 -515.58894 0 555500 -515.58894 -515.58894 6.218799e-05 -0.00095373916 0.00089710335 0.00024319977 -515.58894 0 555564 -515.58894 -515.58894 7.5404843e-05 7.4918029e-05 0.00010478202 4.651448e-05 -515.58894 0 Loop time of 1.41936 on 1 procs for 560 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 = -515.578944201 -515.58893824 -515.58893824 Force two-norm initial, final = 1.46274 1.08542e-07 Force max component initial, final = 1.37878 8.29129e-08 Final line search alpha, max atom move = 1 8.29129e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1006 | 1.1006 | 1.1006 | 0.0 | 77.55 Neigh | 0.081578 | 0.081578 | 0.081578 | 0.0 | 5.75 Comm | 0.050628 | 0.050628 | 0.050628 | 0.0 | 3.57 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.05 Other | | 0.1857 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 555564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555564 -515.46138 -515.46138 592.78486 -76.706895 17.054063 1838.0074 -515.46138 0 555600 -515.47122 -515.47122 38.803062 242.39735 -82.261397 -43.726765 -515.47122 0 555700 -515.47183 -515.47183 1.5280239 -8.546016 1.696518 11.43357 -515.47183 0 555800 -515.47183 -515.47183 -0.89432186 1.4950525 -2.9878301 -1.1901879 -515.47183 0 555900 -515.47183 -515.47183 0.40994089 -0.77498771 -0.2607111 2.2655215 -515.47183 0 556000 -515.47183 -515.47183 0.13645944 0.12292616 0.062862106 0.22359004 -515.47183 0 556100 -515.47183 -515.47183 0.0048589214 -0.0020693463 0.007961969 0.0086841417 -515.47183 0 556166 -515.47183 -515.47183 0.0028841939 -0.0040618347 0.010182379 0.0025320375 -515.47183 0 Loop time of 1.37955 on 1 procs for 602 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 = -515.461383346 -515.471833542 -515.471833542 Force two-norm initial, final = 1.53886 9.17007e-06 Force max component initial, final = 1.45446 8.06087e-06 Final line search alpha, max atom move = 1 8.06087e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 75.53 Neigh | 0.1596 | 0.1596 | 0.1596 | 0.0 | 11.57 Comm | 0.051135 | 0.051135 | 0.051135 | 0.0 | 3.71 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.1259 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 556166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556166 -515.3516 -515.3516 572.58874 -69.205665 31.005236 1755.9666 -515.3516 0 556200 -515.36033 -515.36033 35.822466 52.391334 67.09237 -12.016307 -515.36033 0 556300 -515.36107 -515.36107 -7.8342392 10.83259 -13.268348 -21.06696 -515.36107 0 556400 -515.36108 -515.36108 1.2386311 0.84365701 3.1582282 -0.28599183 -515.36108 0 556500 -515.36108 -515.36108 -0.0039729632 -0.27230514 0.028969754 0.2314165 -515.36108 0 556600 -515.36108 -515.36108 0.0039971521 0.0027861499 0.0090813111 0.00012399534 -515.36108 0 556700 -515.36108 -515.36108 3.5295838e-06 -3.7110844e-08 5.7197983e-06 4.9060641e-06 -515.36108 0 556763 -515.36108 -515.36108 -8.9960549e-08 -8.1512311e-08 3.2356402e-08 -2.2072574e-07 -515.36108 0 Loop time of 1.27772 on 1 procs for 597 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 = -515.351603539 -515.361076364 -515.361076364 Force two-norm initial, final = 1.47161 3.4155e-10 Force max component initial, final = 1.39015 1.74727e-10 Final line search alpha, max atom move = 1 1.74727e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 83.95 Neigh | 0.042927 | 0.042927 | 0.042927 | 0.0 | 3.36 Comm | 0.053562 | 0.053562 | 0.053562 | 0.0 | 4.19 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.06 Other | | 0.1078 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556763 -515.33262 -515.33262 135.52541 45.788429 -44.708157 405.49595 -515.33262 0 556800 -515.33313 -515.33313 -7.7819974 -14.892476 -3.8734971 -4.5800193 -515.33313 0 556900 -515.33317 -515.33317 -1.0466975 4.7724209 -2.9332218 -4.9792917 -515.33317 0 557000 -515.33317 -515.33317 0.092021914 -0.33375696 0.3903464 0.2194763 -515.33317 0 557066 -515.33317 -515.33317 0.00039393943 0.00039713943 0.00093174291 -0.00014706406 -515.33317 0 Loop time of 0.736375 on 1 procs for 303 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 = -515.332617291 -515.333165883 -515.333165883 Force two-norm initial, final = 0.343729 3.46304e-06 Force max component initial, final = 0.321157 8.33652e-07 Final line search alpha, max atom move = 1 8.33652e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60209 | 0.60209 | 0.60209 | 0.0 | 81.76 Neigh | 0.034536 | 0.034536 | 0.034536 | 0.0 | 4.69 Comm | 0.027037 | 0.027037 | 0.027037 | 0.0 | 3.67 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.05 Other | | 0.07229 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 557066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557066 -515.22434 -515.22434 490.95028 -160.90249 1.7200297 1632.0333 -515.22434 0 557100 -515.23195 -515.23195 -305.40667 -257.37298 -378.02818 -280.81886 -515.23195 0 557200 -515.23233 -515.23233 0.35504397 3.2172946 -1.5019308 -0.65023191 -515.23233 0 557300 -515.23233 -515.23233 -2.9166529 -4.2548288 -1.6908099 -2.80432 -515.23233 0 557400 -515.23233 -515.23233 -1.7929105 -1.6621558 -0.99391919 -2.7226566 -515.23233 0 557500 -515.23234 -515.23234 0.11489468 0.026404271 0.42481497 -0.10653519 -515.23234 0 557600 -515.23234 -515.23234 0.14982016 0.062191697 0.14365843 0.24361037 -515.23234 0 557700 -515.23234 -515.23234 0.023934362 0.038869464 0.0084625736 0.024471049 -515.23234 0 557725 -515.23234 -515.23234 -0.07869792 -0.16852331 -0.079056647 0.011486198 -515.23234 0 Loop time of 1.11586 on 1 procs for 659 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 = -515.224336129 -515.232335311 -515.232335311 Force two-norm initial, final = 1.37062 0.000150544 Force max component initial, final = 1.29272 0.000133553 Final line search alpha, max atom move = 1 0.000133553 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88771 | 0.88771 | 0.88771 | 0.0 | 79.55 Neigh | 0.10053 | 0.10053 | 0.10053 | 0.0 | 9.01 Comm | 0.02065 | 0.02065 | 0.02065 | 0.0 | 1.85 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.1061 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 557725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557725 -515.13728 -515.13728 444.06502 -138.39017 15.877154 1454.7081 -515.13728 0 557800 -515.1435 -515.1435 11.591589 13.163219 20.412257 1.1992918 -515.1435 0 557900 -515.1436 -515.1436 6.0067029 10.930943 -6.0922304 13.181396 -515.1436 0 558000 -515.1436 -515.1436 0.95069998 1.0873491 1.1563904 0.60836045 -515.1436 0 558100 -515.1436 -515.1436 0.012251493 0.011033398 0.013141251 0.01257983 -515.1436 0 558188 -515.1436 -515.1436 7.8956353e-07 -0.00070209003 -0.0010159513 0.00172041 -515.1436 0 Loop time of 0.499948 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.137277141 -515.143599921 -515.143599921 Force two-norm initial, final = 1.22042 1.73164e-06 Force max component initial, final = 1.1527 1.36315e-06 Final line search alpha, max atom move = 1 1.36315e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40771 | 0.40771 | 0.40771 | 0.0 | 81.55 Neigh | 0.0359 | 0.0359 | 0.0359 | 0.0 | 7.18 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 3.01 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.09 Other | | 0.04074 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 558188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558188 -515.06376 -515.06376 390.96355 -99.444021 25.20629 1247.1284 -515.06376 0 558200 -515.06751 -515.06751 157.49444 307.52201 21.246525 143.71478 -515.06751 0 558300 -515.06839 -515.06839 -29.045833 -59.51088 -48.663267 21.036647 -515.06839 0 558400 -515.06842 -515.06842 2.7427512 10.606911 0.14141745 -2.5200749 -515.06842 0 558500 -515.06842 -515.06842 0.8530895 -1.1152494 1.4755152 2.1990027 -515.06842 0 558592 -515.06842 -515.06842 0.010237439 0.078466081 -0.018963026 -0.028790739 -515.06842 0 Loop time of 0.4887 on 1 procs for 404 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 = -515.06375949 -515.068416388 -515.068416388 Force two-norm initial, final = 1.04454 6.96942e-05 Force max component initial, final = 0.988566 6.22215e-05 Final line search alpha, max atom move = 1 6.22215e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3968 | 0.3968 | 0.3968 | 0.0 | 81.19 Neigh | 0.045531 | 0.045531 | 0.045531 | 0.0 | 9.32 Comm | 0.013465 | 0.013465 | 0.013465 | 0.0 | 2.76 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.07 Other | | 0.03247 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558592 -515.00437 -515.00437 336.87349 -46.656509 31.492549 1025.7844 -515.00437 0 558600 -515.00675 -515.00675 -641.04387 -852.78667 -662.35802 -407.98692 -515.00675 0 558700 -515.00754 -515.00754 2.3338123 15.600593 6.7642058 -15.363362 -515.00754 0 558800 -515.00755 -515.00755 0.50745124 0.90945346 -2.0034641 2.6163643 -515.00755 0 558900 -515.00755 -515.00755 -0.183776 -0.095136 -0.20939571 -0.24679631 -515.00755 0 559000 -515.00755 -515.00755 -0.0058086455 0.0012147547 -0.022390134 0.0037494427 -515.00755 0 559019 -515.00755 -515.00755 0.012289169 0.097411359 0.0026515568 -0.063195408 -515.00755 0 Loop time of 0.937187 on 1 procs for 427 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 = -515.004373627 -515.007549869 -515.007549869 Force two-norm initial, final = 0.857337 9.39916e-05 Force max component initial, final = 0.81337 7.72636e-05 Final line search alpha, max atom move = 1 7.72636e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73602 | 0.73602 | 0.73602 | 0.0 | 78.53 Neigh | 0.054472 | 0.054472 | 0.054472 | 0.0 | 5.81 Comm | 0.038034 | 0.038034 | 0.038034 | 0.0 | 4.06 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.04 Other | | 0.1081 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 559019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559019 -514.95947 -514.95947 285.88198 19.460782 36.506273 801.67889 -514.95947 0 559100 -514.96141 -514.96141 1.1352395 -4.2204975 20.877452 -13.251236 -514.96141 0 559200 -514.96144 -514.96144 1.543303 4.1688762 -0.18524356 0.64627637 -514.96144 0 559300 -514.96144 -514.96144 0.4621075 0.010433502 0.89923783 0.47665117 -514.96144 0 559400 -514.96144 -514.96144 0.029158162 -0.07033883 0.13504194 0.022771382 -514.96144 0 559500 -514.96144 -514.96144 0.0005266293 0.00041869266 0.00082206743 0.00033912782 -514.96144 0 559600 -514.96144 -514.96144 1.3848969e-05 -9.2267248e-06 -9.0983543e-05 0.00014175717 -514.96144 0 559700 -514.96144 -514.96144 1.9546743e-07 5.8370952e-07 1.3935395e-06 -1.3908468e-06 -514.96144 0 559767 -514.96144 -514.96144 -1.1487008e-08 -2.1413966e-08 -1.5661362e-08 2.6143044e-09 -514.96144 0 Loop time of 1.49959 on 1 procs for 748 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 = -514.959473684 -514.961438213 -514.961438213 Force two-norm initial, final = 0.669693 3.13974e-11 Force max component initial, final = 0.635846 1.69883e-11 Final line search alpha, max atom move = 1 1.69883e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2646 | 1.2646 | 1.2646 | 0.0 | 84.33 Neigh | 0.074633 | 0.074633 | 0.074633 | 0.0 | 4.98 Comm | 0.042101 | 0.042101 | 0.042101 | 0.0 | 2.81 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.05 Other | | 0.1174 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 559767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559767 -514.92947 -514.92947 222.10732 86.344651 11.679986 568.29734 -514.92947 0 559800 -514.93042 -514.93042 -8.8141586 -14.967579 25.316242 -36.791139 -514.93042 0 559900 -514.93048 -514.93048 -1.2896315 -2.7790936 -0.48551675 -0.60428416 -514.93048 0 560000 -514.93048 -514.93048 -0.49433887 -0.91398584 -0.6655663 0.096535537 -514.93048 0 560100 -514.93048 -514.93048 -0.31950461 -0.52503984 -0.65891253 0.22543855 -514.93048 0 560194 -514.93048 -514.93048 -0.0037319392 -0.0056621679 0.02185486 -0.02738851 -514.93048 0 Loop time of 0.47671 on 1 procs for 427 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.929467195 -514.930478379 -514.930478379 Force two-norm initial, final = 0.479052 5.3268e-05 Force max component initial, final = 0.450847 2.17286e-05 Final line search alpha, max atom move = 1 2.17286e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39553 | 0.39553 | 0.39553 | 0.0 | 82.97 Neigh | 0.026299 | 0.026299 | 0.026299 | 0.0 | 5.52 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 2.94 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.09 Other | | 0.04035 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 58 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 : 560194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560194 -514.91383 -514.91383 70.590012 -38.251542 -24.877596 274.89917 -514.91383 0 560200 -514.91399 -514.91399 1.589307 11.231353 7.6389713 -14.102403 -514.91399 0 560300 -514.91407 -514.91407 0.38609911 1.3085956 0.60856775 -0.75886605 -514.91407 0 560400 -514.91407 -514.91407 -0.052587168 -0.086481452 -0.040221272 -0.031058782 -514.91407 0 560500 -514.91407 -514.91407 -0.0035335757 0.0008355514 0.00042941106 -0.011865689 -514.91407 0 560600 -514.91407 -514.91407 4.0925584e-08 1.0503959e-06 -1.2545059e-06 3.2688676e-07 -514.91407 0 560658 -514.91407 -514.91407 -1.6359578e-08 -4.5050244e-08 -1.8190133e-09 -2.2094783e-09 -514.91407 0 Loop time of 0.496572 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.913828843 -514.914071796 -514.914071796 Force two-norm initial, final = 0.232414 5.64235e-11 Force max component initial, final = 0.218126 3.57492e-11 Final line search alpha, max atom move = 1 3.57492e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42254 | 0.42254 | 0.42254 | 0.0 | 85.09 Neigh | 0.017055 | 0.017055 | 0.017055 | 0.0 | 3.43 Comm | 0.014068 | 0.014068 | 0.014068 | 0.0 | 2.83 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.09 Other | | 0.04235 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 560658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560658 -514.91036 -514.91036 13.01913 -5.0400192 -13.36845 57.465858 -514.91036 0 560700 -514.91037 -514.91037 0.046854215 4.5084083 -0.92988773 -3.4379579 -514.91037 0 560800 -514.91037 -514.91037 0.18548866 0.37135884 0.23676331 -0.051656184 -514.91037 0 560900 -514.91037 -514.91037 0.22966781 0.022085307 0.17831063 0.48860749 -514.91037 0 561000 -514.91037 -514.91037 0.098859363 -0.021558405 0.15889259 0.1592439 -514.91037 0 561044 -514.91037 -514.91037 0.020436568 0.010367396 0.029380329 0.02156198 -514.91037 0 Loop time of 0.659608 on 1 procs for 386 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 = -514.910355358 -514.910366519 -514.910366519 Force two-norm initial, final = 0.0494332 3.11616e-05 Force max component initial, final = 0.0456009 2.33146e-05 Final line search alpha, max atom move = 1 2.33146e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58169 | 0.58169 | 0.58169 | 0.0 | 88.19 Neigh | 0.0050933 | 0.0050933 | 0.0050933 | 0.0 | 0.77 Comm | 0.035279 | 0.035279 | 0.035279 | 0.0 | 5.35 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.07 Other | | 0.03702 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 561044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561044 -514.91927 -514.91927 -35.505325 44.568289 -1.6946595 -149.3896 -514.91927 0 561100 -514.91934 -514.91934 0.42917515 -6.2456506 3.242309 4.2908671 -514.91934 0 561200 -514.91935 -514.91935 0.75081862 1.5623099 -0.70406577 1.3942117 -514.91935 0 561300 -514.91935 -514.91935 0.0019595608 0.024746151 -0.080507844 0.061640375 -514.91935 0 561400 -514.91935 -514.91935 -0.0066642636 -0.12079237 0.049779451 0.051020128 -514.91935 0 561422 -514.91935 -514.91935 -0.11712275 -0.10303174 -0.12154731 -0.1267892 -514.91935 0 Loop time of 0.424952 on 1 procs for 378 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.919274759 -514.919347712 -514.919347712 Force two-norm initial, final = 0.129536 0.000161957 Force max component initial, final = 0.118547 0.000100614 Final line search alpha, max atom move = 1 0.000100614 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36026 | 0.36026 | 0.36026 | 0.0 | 84.78 Neigh | 0.012829 | 0.012829 | 0.012829 | 0.0 | 3.02 Comm | 0.011868 | 0.011868 | 0.011868 | 0.0 | 2.79 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.09 Other | | 0.03952 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 561422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561422 -514.94105 -514.94105 -132.19545 -4.982316 -4.5814482 -387.0226 -514.94105 0 561500 -514.94154 -514.94154 5.587426 9.6249521 -4.0648492 11.202175 -514.94154 0 561600 -514.94154 -514.94154 -0.014940523 -1.5482071 2.144226 -0.6408405 -514.94154 0 561700 -514.94154 -514.94154 0.49545925 -0.32031371 0.59814071 1.2085508 -514.94154 0 561800 -514.94154 -514.94154 0.051519784 0.15597616 -0.035578373 0.034161568 -514.94154 0 561900 -514.94154 -514.94154 0.025424878 0.11845467 -0.030280342 -0.01189969 -514.94154 0 561972 -514.94154 -514.94154 0.00090739859 -0.00092381551 0.002522089 0.0011239223 -514.94154 0 Loop time of 0.745263 on 1 procs for 550 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 = -514.941046094 -514.941541431 -514.941541431 Force two-norm initial, final = 0.322909 2.96994e-06 Force max component initial, final = 0.307107 2.00107e-06 Final line search alpha, max atom move = 1 2.00107e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58428 | 0.58428 | 0.58428 | 0.0 | 78.40 Neigh | 0.030169 | 0.030169 | 0.030169 | 0.0 | 4.05 Comm | 0.042057 | 0.042057 | 0.042057 | 0.0 | 5.64 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.08 Other | | 0.08803 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 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 : 561972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561972 -514.97767 -514.97767 -249.52766 -52.526157 -59.196912 -636.85993 -514.97767 0 562000 -514.97889 -514.97889 -46.878342 -35.215257 -115.6234 10.203631 -514.97889 0 562100 -514.97902 -514.97902 -7.0096014 -7.1973565 -0.70338274 -13.128065 -514.97902 0 562200 -514.97903 -514.97903 0.44539028 -0.43977133 0.6150312 1.160911 -514.97903 0 562300 -514.97903 -514.97903 0.64173987 -0.1525584 1.7466934 0.33108455 -514.97903 0 562400 -514.97903 -514.97903 -0.064020535 -0.060597731 -0.049930355 -0.081533519 -514.97903 0 562401 -514.97903 -514.97903 0.052958355 0.062262774 0.052046199 0.044566093 -514.97903 0 Loop time of 0.829846 on 1 procs for 429 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 = -514.977668235 -514.979025798 -514.979025798 Force two-norm initial, final = 0.535081 0.000108252 Force max component initial, final = 0.505297 4.93905e-05 Final line search alpha, max atom move = 1 4.93905e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64868 | 0.64868 | 0.64868 | 0.0 | 78.17 Neigh | 0.076398 | 0.076398 | 0.076398 | 0.0 | 9.21 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 2.87 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.06 Other | | 0.08034 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 562401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562401 -515.02925 -515.02925 -286.79354 18.406776 -54.161597 -824.6258 -515.02925 0 562500 -515.03155 -515.03155 11.627077 10.910295 18.73665 5.234287 -515.03155 0 562600 -515.03157 -515.03157 0.91011402 1.9759526 -1.5670095 2.321399 -515.03157 0 562700 -515.03157 -515.03157 0.57877843 0.097850271 1.1624053 0.47607967 -515.03157 0 562800 -515.03157 -515.03157 0.57450784 0.69756559 0.29270148 0.73325645 -515.03157 0 562900 -515.03157 -515.03157 -0.039244548 -0.011462203 -0.052537945 -0.053733496 -515.03157 0 562948 -515.03157 -515.03157 -0.012826125 -0.009121791 -0.022943925 -0.0064126604 -515.03157 0 Loop time of 0.774809 on 1 procs for 547 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 = -515.029249254 -515.031570862 -515.031570862 Force two-norm initial, final = 0.690097 2.02677e-05 Force max component initial, final = 0.654136 1.8196e-05 Final line search alpha, max atom move = 1 1.8196e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65553 | 0.65553 | 0.65553 | 0.0 | 84.60 Neigh | 0.037519 | 0.037519 | 0.037519 | 0.0 | 4.84 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 2.37 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.08 Other | | 0.06269 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 562948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562948 -515.0953 -515.0953 -326.12391 75.663588 -48.550042 -1005.4853 -515.0953 0 563000 -515.09865 -515.09865 29.733093 149.821 17.717767 -78.33949 -515.09865 0 563100 -515.09882 -515.09882 -10.497288 -27.885028 1.6556127 -5.2624489 -515.09882 0 563200 -515.09882 -515.09882 1.2199366 1.371008 3.1682586 -0.87945673 -515.09882 0 563300 -515.09883 -515.09883 0.34155196 -0.096580609 1.4934778 -0.37224137 -515.09883 0 563382 -515.09883 -515.09883 -0.0033926175 -0.0012451759 -0.001797557 -0.0071351196 -515.09883 0 Loop time of 0.644493 on 1 procs for 434 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 = -515.095301991 -515.098825517 -515.098825517 Force two-norm initial, final = 0.843269 8.77544e-06 Force max component initial, final = 0.797402 5.6587e-06 Final line search alpha, max atom move = 1 5.6587e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47796 | 0.47796 | 0.47796 | 0.0 | 74.16 Neigh | 0.06974 | 0.06974 | 0.06974 | 0.0 | 10.82 Comm | 0.016898 | 0.016898 | 0.016898 | 0.0 | 2.62 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.07 Other | | 0.07933 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 114 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 : 563382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563382 -515.17534 -515.17534 -364.82906 120.21809 -41.230328 -1173.4749 -515.17534 0 563400 -515.17949 -515.17949 158.64792 -111.97668 452.86047 135.05997 -515.17949 0 563500 -515.18021 -515.18021 -1.1861505 -34.648367 17.14224 13.947676 -515.18021 0 563600 -515.18025 -515.18025 -0.3978765 -0.24136734 -0.63939173 -0.31287045 -515.18025 0 563700 -515.18025 -515.18025 -1.3037036 -1.0540914 -3.4923801 0.63536072 -515.18025 0 563800 -515.18025 -515.18025 -0.31524251 -0.55636449 -0.24980227 -0.13956077 -515.18025 0 563900 -515.18025 -515.18025 -0.086775895 -0.04879421 -0.051306923 -0.16022655 -515.18025 0 564000 -515.18025 -515.18025 -0.091163718 -0.093407068 -0.16992297 -0.01016112 -515.18025 0 564100 -515.18025 -515.18025 -0.036726258 0.080865911 -0.082404552 -0.10864013 -515.18025 0 564200 -515.18025 -515.18025 -0.008224636 -0.011001807 0.0022483198 -0.015920421 -515.18025 0 564300 -515.18025 -515.18025 -0.00019324026 -0.00053530177 -0.00025232148 0.00020790248 -515.18025 0 564400 -515.18025 -515.18025 -3.770182e-06 1.6241637e-05 2.0809985e-06 -2.9633182e-05 -515.18025 0 564500 -515.18025 -515.18025 4.1802252e-07 1.4867207e-06 -8.3863994e-07 6.0598675e-07 -515.18025 0 564516 -515.18025 -515.18025 1.6859333e-07 8.3701835e-08 2.1020176e-07 2.1187638e-07 -515.18025 0 Loop time of 1.38703 on 1 procs for 1134 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 = -515.175343302 -515.180254709 -515.180254709 Force two-norm initial, final = 0.986605 2.50086e-10 Force max component initial, final = 0.930355 1.6799e-10 Final line search alpha, max atom move = 1 1.6799e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 85.15 Neigh | 0.048825 | 0.048825 | 0.048825 | 0.0 | 3.52 Comm | 0.035627 | 0.035627 | 0.035627 | 0.0 | 2.57 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.09 Other | | 0.1199 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 564516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564516 -515.26836 -515.26836 -431.98886 133.68703 -31.263996 -1398.3896 -515.26836 0 564600 -515.27476 -515.27476 0.90540708 81.097309 -135.24426 56.863175 -515.27476 0 564700 -515.27484 -515.27484 -0.42512104 -1.9463682 -0.52065116 1.1916563 -515.27484 0 564800 -515.27485 -515.27485 0.96540042 0.20371132 1.6683907 1.0240993 -515.27485 0 564900 -515.27485 -515.27485 -0.0086710705 -0.013489033 0.0019585551 -0.014482734 -515.27485 0 565000 -515.27485 -515.27485 -0.00037688582 -0.00021777879 0.0015146218 -0.0024275004 -515.27485 0 565050 -515.27485 -515.27485 -0.00034515505 0.0016171501 -0.0026490035 -3.611693e-06 -515.27485 0 Loop time of 0.747322 on 1 procs for 534 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 = -515.268360478 -515.274846174 -515.274846174 Force two-norm initial, final = 1.17066 2.47692e-06 Force max component initial, final = 1.10831 2.0988e-06 Final line search alpha, max atom move = 1 2.0988e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63821 | 0.63821 | 0.63821 | 0.0 | 85.40 Neigh | 0.037247 | 0.037247 | 0.037247 | 0.0 | 4.98 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 2.47 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.08 Other | | 0.05273 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 565050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565050 -515.37247 -515.37247 -507.24844 109.11424 -22.709094 -1608.1505 -515.37247 0 565100 -515.38044 -515.38044 19.837688 9.1064899 20.511362 29.895213 -515.38044 0 565200 -515.38081 -515.38081 1.1125464 -7.9608254 18.806427 -7.5079619 -515.38081 0 565300 -515.38081 -515.38081 -2.0497012 -2.2770563 -2.4871311 -1.3849162 -515.38081 0 565400 -515.38081 -515.38081 0.072471238 -0.027507249 0.2151586 0.029762362 -515.38081 0 565494 -515.38081 -515.38081 0.011411437 -0.018521386 0.01167046 0.041085238 -515.38081 0 Loop time of 0.561743 on 1 procs for 444 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 = -515.372468792 -515.380810122 -515.380810122 Force two-norm initial, final = 1.33969 8.52531e-05 Force max component initial, final = 1.27409 3.25539e-05 Final line search alpha, max atom move = 1 3.25539e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46198 | 0.46198 | 0.46198 | 0.0 | 82.24 Neigh | 0.038421 | 0.038421 | 0.038421 | 0.0 | 6.84 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 2.88 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.09 Other | | 0.04457 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565494 -515.48769 -515.48769 -691.66532 -47.30216 -54.529005 -1973.1648 -515.48769 0 565500 -515.49531 -515.49531 108.57368 96.923977 123.24779 105.54927 -515.49531 0 565600 -515.49946 -515.49946 -43.322993 -205.79119 -109.90555 185.72776 -515.49946 0 565700 -515.49954 -515.49954 3.3634421 0.5764426 12.245239 -2.7313554 -515.49954 0 565800 -515.49954 -515.49954 -0.54610998 -2.1801086 -0.83423612 1.3760148 -515.49954 0 565900 -515.49954 -515.49954 -0.31874944 -0.98944031 0.49130438 -0.4581124 -515.49954 0 566000 -515.49954 -515.49954 -0.1250144 0.019068966 -0.19049292 -0.20361926 -515.49954 0 566100 -515.49954 -515.49954 -0.0097701135 0.010367669 -0.0016805921 -0.037997418 -515.49954 0 566200 -515.49954 -515.49954 -0.0086334159 -0.0086121492 -0.0088537128 -0.0084343858 -515.49954 0 566300 -515.49954 -515.49954 -3.2543104e-08 9.9062158e-07 6.9685654e-06 -8.0568163e-06 -515.49954 0 566400 -515.49954 -515.49954 2.9375635e-10 -1.1993536e-09 3.6263397e-09 -1.5457171e-09 -515.49954 0 566411 -515.49954 -515.49954 3.5581695e-09 7.8492297e-09 5.2847257e-09 -2.4594468e-09 -515.49954 0 Loop time of 1.3828 on 1 procs for 917 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 = -515.48768996 -515.499539618 -515.499539618 Force two-norm initial, final = 1.62932 1.0661e-11 Force max component initial, final = 1.56265 6.21199e-12 Final line search alpha, max atom move = 1 6.21199e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1493 | 1.1493 | 1.1493 | 0.0 | 83.12 Neigh | 0.087219 | 0.087219 | 0.087219 | 0.0 | 6.31 Comm | 0.029918 | 0.029918 | 0.029918 | 0.0 | 2.16 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.07 Other | | 0.1152 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 566411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566411 -515.61628 -515.61628 -685.25675 -31.550271 -47.078944 -1977.141 -515.61628 0 566500 -515.62828 -515.62828 -4.0518633 13.276235 -4.5252952 -20.90653 -515.62828 0 566600 -515.62835 -515.62835 0.99793747 2.156648 4.2412627 -3.4040982 -515.62835 0 566700 -515.62836 -515.62836 0.70754467 0.74817495 1.2272914 0.14716772 -515.62836 0 566800 -515.62836 -515.62836 -0.1243238 0.016111445 0.3120985 -0.70118134 -515.62836 0 566900 -515.62836 -515.62836 7.4919163e-05 0.005091461 -0.004470643 -0.00039606053 -515.62836 0 567000 -515.62836 -515.62836 3.7664765e-06 4.517057e-06 9.6587986e-06 -2.8764261e-06 -515.62836 0 567009 -515.62836 -515.62836 2.9423045e-06 5.7161047e-06 4.232782e-07 2.6875305e-06 -515.62836 0 Loop time of 0.929342 on 1 procs for 598 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 = -515.616277647 -515.628355558 -515.628355558 Force two-norm initial, final = 1.63571 2.27934e-08 Force max component initial, final = 1.56493 5.397e-09 Final line search alpha, max atom move = 1 5.397e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76554 | 0.76554 | 0.76554 | 0.0 | 82.37 Neigh | 0.042011 | 0.042011 | 0.042011 | 0.0 | 4.52 Comm | 0.020596 | 0.020596 | 0.020596 | 0.0 | 2.22 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.07 Other | | 0.1004 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 567009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567009 -515.74647 -515.74647 -634.46541 -49.008416 15.176105 -1869.5639 -515.74647 0 567100 -515.75735 -515.75735 3.1677379 8.7471131 -12.913059 13.66916 -515.75735 0 567200 -515.7574 -515.7574 1.6546572 -4.4260652 13.37384 -3.9838031 -515.7574 0 567300 -515.7574 -515.7574 0.073932024 -0.57070905 0.88528406 -0.092778945 -515.7574 0 567400 -515.7574 -515.7574 -0.00039376378 0.001446246 -0.0026865697 5.9032353e-05 -515.7574 0 567500 -515.7574 -515.7574 -2.7312644e-05 -0.00012402967 -8.3161181e-05 0.00012525292 -515.7574 0 567600 -515.7574 -515.7574 -2.9839001e-09 -1.2781176e-08 2.5177922e-09 1.3116835e-09 -515.7574 0 567624 -515.7574 -515.7574 -5.3253828e-08 -5.5524344e-08 -3.809813e-08 -6.6139009e-08 -515.7574 0 Loop time of 0.775236 on 1 procs for 615 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 = -515.746466246 -515.757403637 -515.757403637 Force two-norm initial, final = 1.54952 7.5251e-11 Force max component initial, final = 1.47901 5.23307e-11 Final line search alpha, max atom move = 1 5.23307e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6398 | 0.6398 | 0.6398 | 0.0 | 82.53 Neigh | 0.052762 | 0.052762 | 0.052762 | 0.0 | 6.81 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 2.80 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Other | | 0.06015 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 567624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567624 -515.86606 -515.86606 -580.49056 -145.21117 59.702712 -1655.9632 -515.86606 0 567700 -515.87458 -515.87458 -33.577118 -40.492323 8.3793935 -68.618424 -515.87458 0 567800 -515.87474 -515.87474 0.45790406 -0.88750105 -3.3932331 5.6544464 -515.87474 0 567900 -515.87474 -515.87474 0.24944936 0.54346958 2.1839703 -1.9790919 -515.87474 0 568000 -515.87474 -515.87474 2.2525054 2.2168635 3.1969394 1.3437132 -515.87474 0 568100 -515.87474 -515.87474 0.0079709002 -0.0044817403 0.035208946 -0.0068145056 -515.87474 0 568200 -515.87474 -515.87474 -0.00030115885 0.0033510759 -0.0023721033 -0.0018824491 -515.87474 0 568207 -515.87474 -515.87474 0.0014412357 0.0011080934 0.0015060757 0.0017095381 -515.87474 0 Loop time of 0.75599 on 1 procs for 583 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 = -515.86606415 -515.87473713 -515.87473713 Force two-norm initial, final = 1.37975 2.02275e-06 Force max component initial, final = 1.30943 1.35198e-06 Final line search alpha, max atom move = 1 1.35198e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58078 | 0.58078 | 0.58078 | 0.0 | 76.82 Neigh | 0.088931 | 0.088931 | 0.088931 | 0.0 | 11.76 Comm | 0.033936 | 0.033936 | 0.033936 | 0.0 | 4.49 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.08 Other | | 0.05161 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 568207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568207 -515.96352 -515.96352 -480.39811 -256.00652 120.85581 -1306.0436 -515.96352 0 568300 -515.96886 -515.96886 -31.198774 1.629355 -58.468146 -36.75753 -515.96886 0 568400 -515.96889 -515.96889 -0.31529364 -1.8164776 -1.14847 2.0190667 -515.96889 0 568500 -515.96889 -515.96889 0.70990932 0.89700173 1.0246716 0.20805466 -515.96889 0 568600 -515.96889 -515.96889 0.083677642 0.021555967 -0.39636169 0.62583865 -515.96889 0 568700 -515.96889 -515.96889 0.1121468 -0.072166674 0.078378667 0.33022842 -515.96889 0 568800 -515.96889 -515.96889 0.064346404 0.26716812 0.30625308 -0.38038199 -515.96889 0 568900 -515.96889 -515.96889 0.043641488 -0.068307164 0.012884613 0.18634702 -515.96889 0 569000 -515.96889 -515.96889 0.00097883183 3.075289e-05 -0.00066367678 0.0035694194 -515.96889 0 569081 -515.96889 -515.96889 -1.9308453e-05 5.807408e-06 -7.7378155e-06 -5.5994952e-05 -515.96889 0 Loop time of 1.46084 on 1 procs for 874 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 = -515.963517036 -515.968888789 -515.968888789 Force two-norm initial, final = 1.10791 6.03681e-08 Force max component initial, final = 1.03232 4.42643e-08 Final line search alpha, max atom move = 1 4.42643e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2848 | 1.2848 | 1.2848 | 0.0 | 87.95 Neigh | 0.032095 | 0.032095 | 0.032095 | 0.0 | 2.20 Comm | 0.050379 | 0.050379 | 0.050379 | 0.0 | 3.45 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.06 Other | | 0.09249 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 569081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569081 -516.02649 -516.02649 -310.70886 -330.83733 221.19164 -822.48089 -516.02649 0 569100 -516.02835 -516.02835 40.462063 -237.93718 90.804656 268.51871 -516.02835 0 569200 -516.0286 -516.0286 -4.9867666 -2.6918819 7.49706 -19.765478 -516.0286 0 569300 -516.0286 -516.0286 -1.6055843 -2.5891923 -0.94083661 -1.286724 -516.0286 0 569400 -516.0286 -516.0286 -0.95359564 -0.42958179 -1.9499194 -0.4812857 -516.0286 0 569500 -516.0286 -516.0286 0.45882927 1.1298491 0.50905041 -0.2624117 -516.0286 0 569600 -516.0286 -516.0286 0.014717249 -0.0034729439 -0.019214775 0.066839467 -516.0286 0 569623 -516.0286 -516.0286 -0.0064227162 -0.0034813304 0.0056597525 -0.021446571 -516.0286 0 Loop time of 0.878572 on 1 procs for 542 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 = -516.026492403 -516.028602183 -516.028602183 Force two-norm initial, final = 0.752499 4.09468e-05 Force max component initial, final = 0.649902 1.69477e-05 Final line search alpha, max atom move = 1 1.69477e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73586 | 0.73586 | 0.73586 | 0.0 | 83.76 Neigh | 0.044217 | 0.044217 | 0.044217 | 0.0 | 5.03 Comm | 0.022462 | 0.022462 | 0.022462 | 0.0 | 2.56 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.06 Other | | 0.07535 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569623 -516.04825 -516.04825 -125.18516 -399.85704 309.844 -285.54243 -516.04825 0 569700 -516.04853 -516.04853 -0.6858342 0.39204113 -12.042124 9.5925799 -516.04853 0 569800 -516.04854 -516.04854 0.0872224 1.4884725e-07 0.68807465 -0.4264076 -516.04854 0 569900 -516.04854 -516.04854 -0.29956609 -0.17995515 -0.36778817 -0.35095495 -516.04854 0 570000 -516.04854 -516.04854 -0.001998881 -0.0075285785 -0.0011320756 0.002664011 -516.04854 0 570100 -516.04854 -516.04854 0.00023550643 0.00012621707 0.00035696469 0.00022333752 -516.04854 0 570112 -516.04854 -516.04854 -3.5804812e-07 -2.5116442e-05 2.9963751e-05 -5.9214536e-06 -516.04854 0 Loop time of 0.770377 on 1 procs for 489 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 = -516.048254437 -516.048539161 -516.048539161 Force two-norm initial, final = 0.464552 4.51864e-08 Force max component initial, final = 0.315896 2.36661e-08 Final line search alpha, max atom move = 1 2.36661e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67395 | 0.67395 | 0.67395 | 0.0 | 87.48 Neigh | 0.021518 | 0.021518 | 0.021518 | 0.0 | 2.79 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 1.92 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.06 Other | | 0.05952 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 570112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570112 -516.03099 -516.03099 51.672866 -439.94712 373.05895 221.90676 -516.03099 0 570200 -516.03121 -516.03121 -0.8188656 -0.87777455 -1.3159004 -0.26292182 -516.03121 0 570300 -516.03121 -516.03121 0.0040856848 -0.17967915 -0.050004925 0.24194113 -516.03121 0 570400 -516.03121 -516.03121 0.024365549 -0.0572544 0.040829454 0.089521593 -516.03121 0 570500 -516.03121 -516.03121 -0.0024321598 0.01505591 0.083704192 -0.10605658 -516.03121 0 570559 -516.03121 -516.03121 0.0010943761 0.00045106436 0.0016876219 0.0011444421 -516.03121 0 Loop time of 0.492343 on 1 procs for 447 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.030986984 -516.031213777 -516.031213777 Force two-norm initial, final = 0.492096 1.65351e-06 Force max component initial, final = 0.347542 1.33296e-06 Final line search alpha, max atom move = 1 1.33296e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41907 | 0.41907 | 0.41907 | 0.0 | 85.12 Neigh | 0.014581 | 0.014581 | 0.014581 | 0.0 | 2.96 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 3.15 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.10 Other | | 0.04262 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 570559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570559 -515.98418 -515.98418 197.0947 -437.36969 402.75371 625.90008 -515.98418 0 570600 -515.98538 -515.98538 -7.4220522 -6.210237 -19.552883 3.4969633 -515.98538 0 570700 -515.98543 -515.98543 -17.584135 -6.7617276 -24.535319 -21.455358 -515.98543 0 570800 -515.98543 -515.98543 0.087667841 1.0397676 0.19593396 -0.97269804 -515.98543 0 570900 -515.98543 -515.98543 0.025876136 -0.0092952677 -0.069068245 0.15599192 -515.98543 0 571000 -515.98543 -515.98543 -0.012796134 -0.0083107025 0.010330871 -0.040408571 -515.98543 0 571023 -515.98543 -515.98543 0.0029047755 0.0023502054 0.0012115576 0.0051525635 -515.98543 0 Loop time of 0.621239 on 1 procs for 464 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 = -515.984179793 -515.985428165 -515.985428165 Force two-norm initial, final = 0.702219 5.72965e-06 Force max component initial, final = 0.494454 4.07015e-06 Final line search alpha, max atom move = 1 4.07015e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52539 | 0.52539 | 0.52539 | 0.0 | 84.57 Neigh | 0.014009 | 0.014009 | 0.014009 | 0.0 | 2.25 Comm | 0.030002 | 0.030002 | 0.030002 | 0.0 | 4.83 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.08 Other | | 0.05126 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 571023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571023 -515.92044 -515.92044 299.17355 -390.03832 399.63963 887.91934 -515.92044 0 571100 -515.92276 -515.92276 -7.5860902 -2.828208 -2.1888251 -17.741237 -515.92276 0 571200 -515.92279 -515.92279 0.087825427 -0.043139926 0.17017978 0.13643643 -515.92279 0 571300 -515.92279 -515.92279 0.57093418 0.2098829 0.29043011 1.2124895 -515.92279 0 571400 -515.92279 -515.92279 0.17599581 0.2363016 0.19058276 0.10110305 -515.92279 0 571471 -515.92279 -515.92279 -0.00018237815 0.003696263 -0.00092660813 -0.0033167893 -515.92279 0 Loop time of 0.741992 on 1 procs for 448 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 = -515.920438483 -515.922787488 -515.922787488 Force two-norm initial, final = 0.861085 4.01099e-06 Force max component initial, final = 0.701529 2.92151e-06 Final line search alpha, max atom move = 1 2.92151e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60988 | 0.60988 | 0.60988 | 0.0 | 82.20 Neigh | 0.04717 | 0.04717 | 0.04717 | 0.0 | 6.36 Comm | 0.013866 | 0.013866 | 0.013866 | 0.0 | 1.87 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.06 Other | | 0.07059 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 571471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571471 -515.85163 -515.85163 358.28543 -303.66932 370.90565 1007.62 -515.85163 0 571500 -515.85427 -515.85427 -125.93503 -52.286731 -200.96417 -124.55419 -515.85427 0 571600 -515.85454 -515.85454 61.452899 78.023364 57.863064 48.47227 -515.85454 0 571700 -515.85454 -515.85454 0.30215554 -1.9335903 3.8451251 -1.0050682 -515.85454 0 571800 -515.85454 -515.85454 0.36423034 -1.6777977 0.70460418 2.0658845 -515.85454 0 571900 -515.85454 -515.85454 -0.053744816 -0.045332904 -0.06006621 -0.055835335 -515.85454 0 572000 -515.85454 -515.85454 -0.00035857209 -0.0014667548 0.0010800796 -0.00068904106 -515.85454 0 572100 -515.85454 -515.85454 -2.7786513e-05 4.1383247e-05 -0.00010557246 -1.9170329e-05 -515.85454 0 572133 -515.85454 -515.85454 7.4665691e-06 -2.1120075e-05 7.7958019e-06 3.572398e-05 -515.85454 0 Loop time of 0.678598 on 1 procs for 662 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851626727 -515.854541661 -515.854541661 Force two-norm initial, final = 0.919565 3.41292e-08 Force max component initial, final = 0.796245 2.82277e-08 Final line search alpha, max atom move = 1 2.82277e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57433 | 0.57433 | 0.57433 | 0.0 | 84.64 Neigh | 0.028341 | 0.028341 | 0.028341 | 0.0 | 4.18 Comm | 0.019142 | 0.019142 | 0.019142 | 0.0 | 2.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.10 Other | | 0.056 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 572133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572133 -515.78707 -515.78707 383.33027 -185.55489 326.02292 1009.5228 -515.78707 0 572200 -515.78986 -515.78986 2.2320426 9.8695682 3.8894182 -7.0628585 -515.78986 0 572300 -515.78992 -515.78992 -2.058956 -0.538536 -2.7375739 -2.900758 -515.78992 0 572400 -515.78992 -515.78992 -1.4079875 -2.4420185 -1.4545553 -0.32738871 -515.78992 0 572500 -515.78992 -515.78992 2.38609 3.0421822 1.6323127 2.4837752 -515.78992 0 572600 -515.78992 -515.78992 -0.53689069 -0.50887709 -0.75645188 -0.34534308 -515.78992 0 572700 -515.78992 -515.78992 -0.37797498 -0.36383163 -0.36140521 -0.40868809 -515.78992 0 572800 -515.78992 -515.78992 -0.061309433 -0.25839058 -0.30972939 0.38419167 -515.78992 0 572900 -515.78992 -515.78992 -0.0029342366 -0.0068498625 -0.0014795912 -0.0004732561 -515.78992 0 573000 -515.78992 -515.78992 -0.00028812895 -0.00066269763 0.00014009308 -0.00034178229 -515.78992 0 573009 -515.78992 -515.78992 -3.692611e-05 1.572799e-05 -6.5371094e-05 -6.1135227e-05 -515.78992 0 Loop time of 1.39071 on 1 procs for 876 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 = -515.787070215 -515.789917878 -515.789917878 Force two-norm initial, final = 0.888926 1.66823e-07 Force max component initial, final = 0.797923 5.16791e-08 Final line search alpha, max atom move = 1 5.16791e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2094 | 1.2094 | 1.2094 | 0.0 | 86.96 Neigh | 0.023958 | 0.023958 | 0.023958 | 0.0 | 1.72 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 1.85 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.06 Other | | 0.1306 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 573009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573009 -515.73345 -515.73345 382.05253 -50.530359 272.19094 924.49699 -515.73345 0 573100 -515.73576 -515.73576 -1.4858808 -0.83137287 -3.4194295 -0.20684003 -515.73576 0 573200 -515.73577 -515.73577 0.2842598 -0.034687659 -0.20288119 1.0903483 -515.73577 0 573300 -515.73577 -515.73577 0.2235943 0.41389478 0.15928037 0.097607763 -515.73577 0 573371 -515.73577 -515.73577 0.00061210729 0.00077949518 0.001656831 -0.00060000427 -515.73577 0 Loop time of 0.540584 on 1 procs for 362 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.733452102 -515.735771158 -515.735771158 Force two-norm initial, final = 0.796339 2.41258e-06 Force max component initial, final = 0.730894 1.31016e-06 Final line search alpha, max atom move = 1 1.31016e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45554 | 0.45554 | 0.45554 | 0.0 | 84.27 Neigh | 0.036139 | 0.036139 | 0.036139 | 0.0 | 6.69 Comm | 0.01327 | 0.01327 | 0.01327 | 0.0 | 2.45 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.07 Other | | 0.03517 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 573371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573371 -515.69327 -515.69327 283.11198 -77.902619 190.77211 736.46644 -515.69327 0 573400 -515.69457 -515.69457 -37.984848 -27.776621 -34.388007 -51.789914 -515.69457 0 573500 -515.69469 -515.69469 1.4399146 1.5204111 1.4556384 1.3436942 -515.69469 0 573600 -515.69469 -515.69469 -0.060829518 0.30466864 -0.18200718 -0.30515002 -515.69469 0 573700 -515.69469 -515.69469 -0.0042269056 0.043796273 -0.0066223485 -0.049854642 -515.69469 0 573778 -515.69469 -515.69469 0.00029962174 0.00031058497 0.00028059539 0.00030768486 -515.69469 0 Loop time of 0.477103 on 1 procs for 407 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 = -515.693273125 -515.694688329 -515.694688329 Force two-norm initial, final = 0.629157 4.49782e-07 Force max component initial, final = 0.582379 2.45657e-07 Final line search alpha, max atom move = 1 2.45657e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38464 | 0.38464 | 0.38464 | 0.0 | 80.62 Neigh | 0.042424 | 0.042424 | 0.042424 | 0.0 | 8.89 Comm | 0.013078 | 0.013078 | 0.013078 | 0.0 | 2.74 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.09 Other | | 0.03647 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573778 -515.66731 -515.66731 224.64024 -3.5437336 129.44678 548.01766 -515.66731 0 573800 -515.66796 -515.66796 -59.091839 -117.17314 -65.880653 5.7782805 -515.66796 0 573900 -515.66803 -515.66803 4.1719114 7.3001073 1.7916212 3.4240057 -515.66803 0 574000 -515.66803 -515.66803 0.65281808 0.86402687 0.81621893 0.27820844 -515.66803 0 574100 -515.66803 -515.66803 0.16504714 0.15639732 0.18402719 0.15471692 -515.66803 0 574200 -515.66803 -515.66803 -0.0011149163 -0.00065316944 -0.0021601527 -0.00053142676 -515.66803 0 574300 -515.66803 -515.66803 9.8763838e-06 1.3102548e-05 -4.6691394e-05 6.3217998e-05 -515.66803 0 574314 -515.66803 -515.66803 -1.1209449e-05 -1.4009755e-05 -3.5557488e-05 1.5938896e-05 -515.66803 0 Loop time of 0.673495 on 1 procs for 536 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 = -515.667308713 -515.668034051 -515.668034051 Force two-norm initial, final = 0.46114 4.06305e-08 Force max component initial, final = 0.433438 2.81275e-08 Final line search alpha, max atom move = 1 2.81275e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55471 | 0.55471 | 0.55471 | 0.0 | 82.36 Neigh | 0.023305 | 0.023305 | 0.023305 | 0.0 | 3.46 Comm | 0.016096 | 0.016096 | 0.016096 | 0.0 | 2.39 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.08 Other | | 0.07873 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574314 -515.65462 -515.65462 110.08893 -49.54834 63.587688 316.22745 -515.65462 0 574400 -515.65481 -515.65481 0.98296396 -3.6601103 9.4285099 -2.8195077 -515.65481 0 574500 -515.65482 -515.65482 0.2479433 0.10215077 0.55652227 0.085156861 -515.65482 0 574600 -515.65482 -515.65482 0.045889753 0.050373713 -0.031523665 0.11881921 -515.65482 0 574700 -515.65482 -515.65482 0.00042949862 -0.007571441 0.0097000308 -0.00084009394 -515.65482 0 574800 -515.65482 -515.65482 -5.9010015e-05 -5.7207227e-05 -6.1849948e-05 -5.7972872e-05 -515.65482 0 574900 -515.65482 -515.65482 -4.8092419e-07 -2.5498884e-07 -2.905302e-07 -8.9725355e-07 -515.65482 0 574915 -515.65482 -515.65482 5.3561424e-08 7.5607226e-08 4.8009154e-08 3.7067892e-08 -515.65482 0 Loop time of 1.03101 on 1 procs for 601 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 = -515.654621807 -515.654817033 -515.654817033 Force two-norm initial, final = 0.263968 9.00503e-11 Force max component initial, final = 0.250147 5.98138e-11 Final line search alpha, max atom move = 1 5.98138e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90168 | 0.90168 | 0.90168 | 0.0 | 87.46 Neigh | 0.02206 | 0.02206 | 0.02206 | 0.0 | 2.14 Comm | 0.042699 | 0.042699 | 0.042699 | 0.0 | 4.14 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.06 Other | | 0.06385 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 574915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574915 -515.65461 -515.65461 50.221934 33.13008 5.1337532 112.40197 -515.65461 0 575000 -515.65463 -515.65463 -0.42276788 0.25959268 -0.45214947 -1.0757469 -515.65463 0 575100 -515.65463 -515.65463 0.06981544 0.072283916 -0.063979462 0.20114187 -515.65463 0 575131 -515.65463 -515.65463 -0.027596152 -0.019757121 -0.034268237 -0.028763099 -515.65463 0 Loop time of 0.201281 on 1 procs for 216 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.654611783 -515.654626653 -515.654626653 Force two-norm initial, final = 0.093433 3.92302e-05 Force max component initial, final = 0.0889204 2.71105e-05 Final line search alpha, max atom move = 1 2.71105e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17551 | 0.17551 | 0.17551 | 0.0 | 87.20 Neigh | 0.0030587 | 0.0030587 | 0.0030587 | 0.0 | 1.52 Comm | 0.005646 | 0.005646 | 0.005646 | 0.0 | 2.81 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.02 Modify | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.10 Other | | 0.01683 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575131 -515.66721 -515.66721 -32.72447 94.805599 -63.787758 -129.19125 -515.66721 0 575200 -515.66734 -515.66734 1.1937612 1.3279299 0.91558113 1.3377726 -515.66734 0 575300 -515.66734 -515.66734 -0.049036254 -0.14692686 0.28682585 -0.28700775 -515.66734 0 575400 -515.66734 -515.66734 -0.063316845 0.04883283 -0.14379106 -0.094992305 -515.66734 0 575500 -515.66734 -515.66734 6.5578927e-05 0.00079171428 -0.00098270801 0.00038773051 -515.66734 0 575600 -515.66734 -515.66734 5.4816071e-07 5.8051249e-06 -5.1164665e-06 9.5582369e-07 -515.66734 0 575643 -515.66734 -515.66734 -2.5178394e-09 1.5653834e-06 1.0530396e-07 -1.6782409e-06 -515.66734 0 Loop time of 0.509823 on 1 procs for 512 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667210691 -515.667343179 -515.667343179 Force two-norm initial, final = 0.149252 1.84081e-09 Force max component initial, final = 0.102206 1.3277e-09 Final line search alpha, max atom move = 1 1.3277e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44479 | 0.44479 | 0.44479 | 0.0 | 87.24 Neigh | 0.0079334 | 0.0079334 | 0.0079334 | 0.0 | 1.56 Comm | 0.013647 | 0.013647 | 0.013647 | 0.0 | 2.68 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.10 Other | | 0.04286 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575643 -515.69358 -515.69358 -140.68955 27.284801 -120.72528 -328.62816 -515.69358 0 575700 -515.69415 -515.69415 -1.9226039 -2.1192654 7.9403605 -11.588907 -515.69415 0 575800 -515.69416 -515.69416 -0.85664547 -1.0480353 -0.83415962 -0.68774146 -515.69416 0 575900 -515.69416 -515.69416 -0.0041256284 -0.0020072122 -0.0058607941 -0.0045088788 -515.69416 0 576000 -515.69416 -515.69416 5.7900538e-06 -0.0004183542 0.0004614313 -2.5706943e-05 -515.69416 0 576013 -515.69416 -515.69416 5.5321267e-07 7.7014311e-07 2.3196159e-06 -1.430121e-06 -515.69416 0 Loop time of 0.383001 on 1 procs for 370 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.693578687 -515.694160694 -515.694160694 Force two-norm initial, final = 0.302379 3.33652e-08 Force max component initial, final = 0.259975 9.54338e-09 Final line search alpha, max atom move = 1 9.54338e-09 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31501 | 0.31501 | 0.31501 | 0.0 | 82.25 Neigh | 0.025456 | 0.025456 | 0.025456 | 0.0 | 6.65 Comm | 0.011602 | 0.011602 | 0.011602 | 0.0 | 3.03 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.10 Other | | 0.0305 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576013 -515.73332 -515.73332 -180.98213 106.83906 -173.36366 -476.42179 -515.73332 0 576100 -515.73443 -515.73443 -1.120964 -1.88443 0.064359201 -1.5428212 -515.73443 0 576200 -515.73444 -515.73444 -0.12161258 -0.36440214 -0.30190301 0.30146742 -515.73444 0 576300 -515.73444 -515.73444 -0.38395631 -0.41352338 -0.41855543 -0.31979013 -515.73444 0 576400 -515.73444 -515.73444 -0.016638602 -0.091739836 0.068169003 -0.026344974 -515.73444 0 576500 -515.73444 -515.73444 -0.019258935 -0.043040672 0.13570799 -0.15044412 -515.73444 0 576506 -515.73444 -515.73444 -0.12106903 -0.15233101 -0.045751115 -0.16512495 -515.73444 0 Loop time of 0.697759 on 1 procs for 493 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 = -515.73332342 -515.734435897 -515.734435897 Force two-norm initial, final = 0.440899 0.000187415 Force max component initial, final = 0.37685 0.000130616 Final line search alpha, max atom move = 1 0.000130616 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59352 | 0.59352 | 0.59352 | 0.0 | 85.06 Neigh | 0.010167 | 0.010167 | 0.010167 | 0.0 | 1.46 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 2.59 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.08 Other | | 0.07535 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 576506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576506 -515.78496 -515.78496 -293.0736 85.978618 -248.91609 -716.28332 -515.78496 0 576600 -515.78692 -515.78692 13.563924 13.763937 11.947237 14.980598 -515.78692 0 576700 -515.78695 -515.78695 -0.2192744 0.6168584 -1.0611662 -0.21351541 -515.78695 0 576800 -515.78695 -515.78695 -0.10521959 0.11627187 -1.3921269 0.96019623 -515.78695 0 576900 -515.78695 -515.78695 0.18125698 0.26257425 0.18158676 0.099609917 -515.78695 0 577000 -515.78695 -515.78695 0.00052553109 0.0010832972 0.00049794636 -4.6502527e-06 -515.78695 0 577100 -515.78695 -515.78695 3.3391969e-06 -1.6403195e-05 1.6271381e-05 1.0149405e-05 -515.78695 0 577195 -515.78695 -515.78695 -7.513419e-08 -1.398747e-07 2.3348993e-07 -3.1901779e-07 -515.78695 0 Loop time of 1.21329 on 1 procs for 689 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.784959288 -515.786948009 -515.786948009 Force two-norm initial, final = 0.638435 4.69278e-10 Force max component initial, final = 0.566498 2.52311e-10 Final line search alpha, max atom move = 1 2.52311e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 86.07 Neigh | 0.051492 | 0.051492 | 0.051492 | 0.0 | 4.24 Comm | 0.019108 | 0.019108 | 0.019108 | 0.0 | 1.57 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.06 Other | | 0.09767 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 577195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577195 -515.84456 -515.84456 -284.64353 206.99418 -289.95919 -770.96558 -515.84456 0 577200 -515.84608 -515.84608 53.897887 386.42817 286.49486 -511.22938 -515.84608 0 577300 -515.84686 -515.84686 4.4805202 -6.7621949 8.9843077 11.219448 -515.84686 0 577400 -515.84687 -515.84687 -1.0872755 -2.6666145 -1.0886278 0.49341582 -515.84687 0 577500 -515.84687 -515.84687 -0.76673755 0.69363977 -0.9594633 -2.0343891 -515.84687 0 577600 -515.84687 -515.84687 -0.1946008 -0.28712858 -0.075167687 -0.22150614 -515.84687 0 577700 -515.84687 -515.84687 0.008273133 0.011607603 -0.0083401733 0.02155197 -515.84687 0 577800 -515.84687 -515.84687 -6.9326703e-05 -0.00013502157 0.00016254483 -0.00023550337 -515.84687 0 577862 -515.84687 -515.84687 -3.3281961e-05 -3.9941612e-05 -3.48076e-05 -2.5096671e-05 -515.84687 0 Loop time of 0.831075 on 1 procs for 667 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 = -515.844556888 -515.846868822 -515.846868822 Force two-norm initial, final = 0.707678 4.65409e-08 Force max component initial, final = 0.609615 3.15721e-08 Final line search alpha, max atom move = 1 3.15721e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70119 | 0.70119 | 0.70119 | 0.0 | 84.37 Neigh | 0.033032 | 0.033032 | 0.033032 | 0.0 | 3.97 Comm | 0.039794 | 0.039794 | 0.039794 | 0.0 | 4.79 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.07 Other | | 0.0563 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577862 -515.90468 -515.90468 -240.61439 310.19332 -319.84169 -712.19479 -515.90468 0 577900 -515.90661 -515.90661 -6.713946 -78.914723 -12.619408 71.392292 -515.90661 0 578000 -515.90677 -515.90677 -4.5384173 -20.375692 -15.24198 22.00242 -515.90677 0 578100 -515.90678 -515.90678 0.94767395 1.7014519 -1.1391968 2.2807668 -515.90678 0 578200 -515.90678 -515.90678 1.0783513 0.41512245 1.5239534 1.2959782 -515.90678 0 578300 -515.90678 -515.90678 -0.032750111 -0.19561726 -0.17832206 0.27568899 -515.90678 0 578349 -515.90678 -515.90678 0.0071466627 0.049260094 -0.10608472 0.078264614 -515.90678 0 Loop time of 0.737546 on 1 procs for 487 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 = -515.904677658 -515.906779731 -515.906779731 Force two-norm initial, final = 0.697851 0.000120016 Force max component initial, final = 0.563027 8.38595e-05 Final line search alpha, max atom move = 1 8.38595e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58948 | 0.58948 | 0.58948 | 0.0 | 79.92 Neigh | 0.041467 | 0.041467 | 0.041467 | 0.0 | 5.62 Comm | 0.035164 | 0.035164 | 0.035164 | 0.0 | 4.77 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.06 Other | | 0.07089 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578349 -515.95594 -515.95594 -184.73372 373.59436 -338.52894 -589.26658 -515.95594 0 578400 -515.9574 -515.9574 9.7399232 18.442889 -37.926907 48.703787 -515.9574 0 578500 -515.95747 -515.95747 2.647667 3.6023799 2.7514166 1.5892044 -515.95747 0 578600 -515.95747 -515.95747 -0.061024203 0.045610249 0.70750529 -0.93618815 -515.95747 0 578700 -515.95747 -515.95747 0.030926836 -0.011272414 -0.021804224 0.12585715 -515.95747 0 578732 -515.95747 -515.95747 0.0013901796 -0.012346597 0.044428306 -0.02791117 -515.95747 0 Loop time of 0.734981 on 1 procs for 383 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 = -515.955937851 -515.957470401 -515.957470401 Force two-norm initial, final = 0.638428 4.39129e-05 Force max component initial, final = 0.465763 3.51161e-05 Final line search alpha, max atom move = 1 3.51161e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59459 | 0.59459 | 0.59459 | 0.0 | 80.90 Neigh | 0.048143 | 0.048143 | 0.048143 | 0.0 | 6.55 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 3.47 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.05 Other | | 0.06628 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 578732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578732 -515.98936 -515.98936 -123.39578 390.51532 -341.73698 -418.96567 -515.98936 0 578800 -515.99002 -515.99002 16.634936 41.385929 -17.581424 26.100305 -515.99002 0 578900 -515.99005 -515.99005 -1.2455493 0.30150704 -1.4980418 -2.5401131 -515.99005 0 579000 -515.99005 -515.99005 -0.61172325 -1.3982203 0.30862645 -0.74557594 -515.99005 0 579100 -515.99005 -515.99005 -0.4213389 -0.24337858 0.45956965 -1.4802078 -515.99005 0 579162 -515.99005 -515.99005 -0.021397699 -0.0048315692 -0.031047381 -0.028314148 -515.99005 0 Loop time of 0.475709 on 1 procs for 430 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.9893568 -515.990047878 -515.990047878 Force two-norm initial, final = 0.539018 3.71619e-05 Force max component initial, final = 0.331105 2.4538e-05 Final line search alpha, max atom move = 1 2.4538e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38906 | 0.38906 | 0.38906 | 0.0 | 81.79 Neigh | 0.032359 | 0.032359 | 0.032359 | 0.0 | 6.80 Comm | 0.014104 | 0.014104 | 0.014104 | 0.0 | 2.96 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.09 Other | | 0.03966 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 579162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579162 -515.99432 -515.99432 5.9167409 389.00409 -316.5125 -54.741369 -515.99432 0 579200 -515.99437 -515.99437 -2.4811559 -2.6429064 -1.5264612 -3.2741002 -515.99437 0 579300 -515.99437 -515.99437 -0.098963406 0.068812577 -0.52928681 0.16358401 -515.99437 0 579400 -515.99437 -515.99437 -0.02417325 0.0059965938 -0.10786687 0.029350528 -515.99437 0 579467 -515.99437 -515.99437 0.013205197 0.015873339 0.014216891 0.0095253616 -515.99437 0 Loop time of 0.400297 on 1 procs for 305 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 = -515.99431744 -515.994373025 -515.994373025 Force two-norm initial, final = 0.398715 2.39841e-05 Force max component initial, final = 0.307397 1.2541e-05 Final line search alpha, max atom move = 1 1.2541e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35456 | 0.35456 | 0.35456 | 0.0 | 88.58 Neigh | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.19 Comm | 0.0084765 | 0.0084765 | 0.0084765 | 0.0 | 2.12 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.08 Other | | 0.03613 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 579467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579467 -515.962 -515.962 146.32748 330.28972 -264.52947 373.22217 -515.962 0 579500 -515.96261 -515.96261 -9.9419168 -57.445381 16.028037 11.591593 -515.96261 0 579600 -515.96264 -515.96264 -0.97405556 -1.0714536 -1.8768869 0.026173795 -515.96264 0 579700 -515.96264 -515.96264 -0.889655 -0.39413559 -1.0908048 -1.1840246 -515.96264 0 579800 -515.96264 -515.96264 -0.008779468 0.0060773004 -0.11384221 0.08142651 -515.96264 0 579900 -515.96264 -515.96264 0.03612157 0.028752956 0.02411438 0.055497375 -515.96264 0 580000 -515.96264 -515.96264 -0.0003457783 -0.0021751373 0.00085259527 0.00028520715 -515.96264 0 580016 -515.96264 -515.96264 -0.00087903034 -0.00039579151 -0.0010535631 -0.0011877365 -515.96264 0 Loop time of 1.28677 on 1 procs for 549 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 = -515.961998529 -515.962635409 -515.962635409 Force two-norm initial, final = 0.462883 1.33625e-06 Force max component initial, final = 0.294926 9.38546e-07 Final line search alpha, max atom move = 1 9.38546e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0959 | 1.0959 | 1.0959 | 0.0 | 85.17 Neigh | 0.024411 | 0.024411 | 0.024411 | 0.0 | 1.90 Comm | 0.030845 | 0.030845 | 0.030845 | 0.0 | 2.40 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.05 Other | | 0.1348 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 580016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580016 -515.892 -515.892 286.66771 247.17304 -200.526 813.35608 -515.892 0 580100 -515.89477 -515.89477 14.917356 50.097418 -24.447328 19.101979 -515.89477 0 580200 -515.89478 -515.89478 -0.081861855 0.035085244 -0.39435747 0.11368667 -515.89478 0 580300 -515.89478 -515.89478 0.60202195 0.6428483 0.71058319 0.45263435 -515.89478 0 580400 -515.89478 -515.89478 -0.0029647406 0.038135892 -0.054243016 0.0072129021 -515.89478 0 580500 -515.89478 -515.89478 -0.00020161347 -0.0014059276 -0.00021009551 0.0010111827 -515.89478 0 580518 -515.89478 -515.89478 3.585316e-05 -0.00026862184 -8.3831538e-05 0.00046001285 -515.89478 0 Loop time of 1.21046 on 1 procs for 502 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 = -515.892003745 -515.894780635 -515.894780635 Force two-norm initial, final = 0.738138 4.75305e-07 Force max component initial, final = 0.642789 3.63518e-07 Final line search alpha, max atom move = 1 3.63518e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96893 | 0.96893 | 0.96893 | 0.0 | 80.05 Neigh | 0.041769 | 0.041769 | 0.041769 | 0.0 | 3.45 Comm | 0.034336 | 0.034336 | 0.034336 | 0.0 | 2.84 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.05 Other | | 0.1647 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 580518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580518 -515.79224 -515.79224 449.89023 175.22763 -110.49894 1284.942 -515.79224 0 580600 -515.79834 -515.79834 -55.374285 62.740856 -151.89764 -76.966067 -515.79834 0 580700 -515.7984 -515.7984 1.0085118 1.4688048 0.10297644 1.453754 -515.7984 0 580800 -515.7984 -515.7984 0.35947241 0.14650847 0.80579244 0.12611634 -515.7984 0 580900 -515.7984 -515.7984 0.065385881 0.10748574 0.23087691 -0.142205 -515.7984 0 581000 -515.7984 -515.7984 0.0035898315 0.0014655424 0.0017378936 0.0075660586 -515.7984 0 581074 -515.7984 -515.7984 -0.0076585675 -0.0032736426 -0.0081010999 -0.01160096 -515.7984 0 Loop time of 1.22034 on 1 procs for 556 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 = -515.792243475 -515.798398947 -515.798398947 Force two-norm initial, final = 1.09925 1.15502e-05 Force max component initial, final = 1.01569 9.16915e-06 Final line search alpha, max atom move = 1 9.16915e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0371 | 1.0371 | 1.0371 | 0.0 | 84.98 Neigh | 0.061975 | 0.061975 | 0.061975 | 0.0 | 5.08 Comm | 0.027032 | 0.027032 | 0.027032 | 0.0 | 2.22 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.05 Other | | 0.09355 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 581074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581074 -515.67491 -515.67491 526.49962 25.600642 -79.456434 1633.3546 -515.67491 0 581100 -515.68313 -515.68313 -187.80357 -285.56182 9.4799723 -287.32888 -515.68313 0 581200 -515.68402 -515.68402 -2.7035753 -1.7116557 0.72823305 -7.1273031 -515.68402 0 581300 -515.68403 -515.68403 -0.54717845 -1.9743983 0.2626061 0.070256832 -515.68403 0 581400 -515.68403 -515.68403 -0.29074646 -0.13299648 0.34048007 -1.079723 -515.68403 0 581500 -515.68403 -515.68403 0.07606153 -0.068831754 0.42071494 -0.12369859 -515.68403 0 581600 -515.68403 -515.68403 -0.0077176354 -0.010000437 -0.0071485763 -0.0060038932 -515.68403 0 581700 -515.68403 -515.68403 -9.2250219e-05 -0.00041998718 0.00019602582 -5.2789294e-05 -515.68403 0 581792 -515.68403 -515.68403 -7.7301374e-07 -9.4356605e-07 -1.0619717e-06 -3.1350346e-07 -515.68403 0 Loop time of 1.04647 on 1 procs for 718 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 = -515.674914172 -515.684029012 -515.684029012 Force two-norm initial, final = 1.37535 2.42981e-09 Force max component initial, final = 1.29152 8.40051e-10 Final line search alpha, max atom move = 1 8.40051e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85246 | 0.85246 | 0.85246 | 0.0 | 81.46 Neigh | 0.038773 | 0.038773 | 0.038773 | 0.0 | 3.71 Comm | 0.045714 | 0.045714 | 0.045714 | 0.0 | 4.37 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.08 Other | | 0.1086 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581792 -515.55119 -515.55119 602.66762 -35.883688 -8.6444937 1852.531 -515.55119 0 581800 -515.55993 -515.55993 -430.63284 -558.97334 -174.40751 -558.51766 -515.55993 0 581900 -515.56218 -515.56218 -25.122196 48.321805 -83.54734 -40.141051 -515.56218 0 582000 -515.56228 -515.56228 0.40730625 5.7755926 -9.8589518 5.3052779 -515.56228 0 582100 -515.56228 -515.56228 0.031868872 -0.0019365073 0.051908141 0.045634982 -515.56228 0 582200 -515.56228 -515.56228 -0.51177813 -0.62079189 -0.35095872 -0.56358379 -515.56228 0 582300 -515.56228 -515.56228 -0.00043006725 0.00024620482 -0.00058322533 -0.00095318126 -515.56228 0 582400 -515.56228 -515.56228 -0.00011056201 7.4289829e-05 -0.00017317957 -0.00023279628 -515.56228 0 582500 -515.56228 -515.56228 2.2155589e-08 -1.1888708e-06 -8.6354226e-06 9.8907602e-06 -515.56228 0 582595 -515.56228 -515.56228 -1.0568533e-08 -1.448841e-08 -1.3579934e-08 -3.6372558e-09 -515.56228 0 Loop time of 1.0925 on 1 procs for 803 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 = -515.551191619 -515.562284051 -515.562284051 Force two-norm initial, final = 1.55293 2.32232e-11 Force max component initial, final = 1.46541 1.14679e-11 Final line search alpha, max atom move = 1 1.14679e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89573 | 0.89573 | 0.89573 | 0.0 | 81.99 Neigh | 0.070431 | 0.070431 | 0.070431 | 0.0 | 6.45 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 2.41 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.08 Other | | 0.09896 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 125 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 : 582595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582595 -515.43152 -515.43152 616.37216 -56.804638 38.632179 1867.2889 -515.43152 0 582600 -515.43894 -515.43894 -823.3157 -783.08485 -807.82129 -879.04096 -515.43894 0 582700 -515.44236 -515.44236 7.2881495 8.6326361 6.3075703 6.924242 -515.44236 0 582800 -515.44239 -515.44239 -1.329687 1.3513419 -3.5308524 -1.8095504 -515.44239 0 582900 -515.44239 -515.44239 0.051331283 -0.96122654 -0.24341689 1.3586373 -515.44239 0 583000 -515.44239 -515.44239 2.6314837 2.4811648 5.9475059 -0.53421959 -515.44239 0 583100 -515.44239 -515.44239 0.069249927 0.26807719 0.14233158 -0.20265899 -515.44239 0 583116 -515.44239 -515.44239 0.071266265 -0.033116416 0.16689292 0.080022288 -515.44239 0 Loop time of 0.585284 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.43151805 -515.442391947 -515.442391947 Force two-norm initial, final = 1.56613 0.000173564 Force max component initial, final = 1.47775 0.000132131 Final line search alpha, max atom move = 1 0.000132131 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48331 | 0.48331 | 0.48331 | 0.0 | 82.58 Neigh | 0.034089 | 0.034089 | 0.034089 | 0.0 | 5.82 Comm | 0.017371 | 0.017371 | 0.017371 | 0.0 | 2.97 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.10 Other | | 0.04979 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 583116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583116 -515.32117 -515.32117 598.05429 -49.448251 34.231466 1809.3796 -515.32117 0 583200 -515.331 -515.331 11.506375 14.42584 7.759668 12.333619 -515.331 0 583300 -515.33108 -515.33108 -0.44355214 -0.11995049 -6.2215354 5.0108295 -515.33108 0 583400 -515.33109 -515.33109 -2.4720821 0.28062739 -4.5096369 -3.1872367 -515.33109 0 583500 -515.33109 -515.33109 -0.77664582 0.91109255 -0.57324157 -2.6677884 -515.33109 0 583600 -515.33109 -515.33109 -0.090555359 -0.26695406 -0.010814524 0.0061025101 -515.33109 0 583700 -515.33109 -515.33109 -0.0082076502 -0.01307401 -0.001517611 -0.010031329 -515.33109 0 583800 -515.33109 -515.33109 -0.00059707831 -0.000162183 -0.00076403818 -0.00086501375 -515.33109 0 583866 -515.33109 -515.33109 2.3442889e-05 4.3059067e-05 4.2591824e-05 -1.5322225e-05 -515.33109 0 Loop time of 1.09975 on 1 procs for 750 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 = -515.321173274 -515.331086041 -515.331086041 Force two-norm initial, final = 1.51507 1.66349e-07 Force max component initial, final = 1.43258 3.69548e-08 Final line search alpha, max atom move = 1 3.69548e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8627 | 0.8627 | 0.8627 | 0.0 | 78.45 Neigh | 0.11178 | 0.11178 | 0.11178 | 0.0 | 10.16 Comm | 0.039688 | 0.039688 | 0.039688 | 0.0 | 3.61 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.07 Other | | 0.08467 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 97 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583866 -515.30677 -515.30677 96.772891 14.185699 -53.868255 330.00123 -515.30677 0 583900 -515.30711 -515.30711 -0.52860318 -10.434559 0.66454036 8.1842086 -515.30711 0 584000 -515.30713 -515.30713 1.0584697 1.6308607 0.07270528 1.4718432 -515.30713 0 584100 -515.30713 -515.30713 -0.016793506 -0.011483444 -0.020713923 -0.018183153 -515.30713 0 584200 -515.30713 -515.30713 -0.018745444 0.047128728 -0.080553472 -0.022811589 -515.30713 0 584256 -515.30713 -515.30713 -0.00054617302 -0.0039215153 0.00070613676 0.0015768594 -515.30713 0 Loop time of 0.411757 on 1 procs for 390 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.306766972 -515.307133889 -515.307133889 Force two-norm initial, final = 0.280191 4.23051e-06 Force max component initial, final = 0.261394 3.1065e-06 Final line search alpha, max atom move = 1 3.1065e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34887 | 0.34887 | 0.34887 | 0.0 | 84.73 Neigh | 0.015903 | 0.015903 | 0.015903 | 0.0 | 3.86 Comm | 0.011646 | 0.011646 | 0.011646 | 0.0 | 2.83 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.09 Other | | 0.03486 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 584256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584256 -515.19796 -515.19796 502.10766 -152.40216 2.1049946 1656.6202 -515.19796 0 584300 -515.20587 -515.20587 -7.9363508 -6.7472099 -15.248443 -1.8133998 -515.20587 0 584400 -515.20615 -515.20615 -0.99459814 -0.30502015 -3.3302945 0.65152025 -515.20615 0 584500 -515.20615 -515.20615 0.81178177 -0.10502984 2.1780002 0.36237497 -515.20615 0 584600 -515.20615 -515.20615 -0.12484588 -0.42649329 0.088669053 -0.036713399 -515.20615 0 584700 -515.20615 -515.20615 -0.022675304 -0.040452274 0.10624948 -0.13382312 -515.20615 0 584800 -515.20615 -515.20615 -0.010669916 -0.00036772282 -0.012723251 -0.018918774 -515.20615 0 584849 -515.20615 -515.20615 0.0017554452 -0.010460198 0.018005404 -0.0022788711 -515.20615 0 Loop time of 0.863958 on 1 procs for 593 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 = -515.197959198 -515.206147251 -515.206147251 Force two-norm initial, final = 1.39005 1.66435e-05 Force max component initial, final = 1.31231 1.42684e-05 Final line search alpha, max atom move = 1 1.42684e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7493 | 0.7493 | 0.7493 | 0.0 | 86.73 Neigh | 0.024547 | 0.024547 | 0.024547 | 0.0 | 2.84 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 2.13 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.08 Other | | 0.07088 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584849 -515.11147 -515.11147 448.44078 -130.83223 10.561372 1465.5932 -515.11147 0 584900 -515.11764 -515.11764 -31.206402 -22.278452 -20.875163 -50.465589 -515.11764 0 585000 -515.11786 -515.11786 -16.613118 -12.26073 -26.812193 -10.766431 -515.11786 0 585100 -515.11786 -515.11786 -0.72303492 -0.67181516 -0.022966532 -1.4743231 -515.11786 0 585200 -515.11786 -515.11786 -0.10517624 -0.10404142 -0.18239582 -0.029091488 -515.11786 0 585269 -515.11786 -515.11786 0.00017872622 0.0012115539 -0.0042534964 0.0035781212 -515.11786 0 Loop time of 0.683369 on 1 procs for 420 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 = -515.111474233 -515.117860232 -515.117860232 Force two-norm initial, final = 1.22858 5.22397e-06 Force max component initial, final = 1.16144 3.37192e-06 Final line search alpha, max atom move = 1 3.37192e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59863 | 0.59863 | 0.59863 | 0.0 | 87.60 Neigh | 0.032949 | 0.032949 | 0.032949 | 0.0 | 4.82 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 2.03 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.06 Other | | 0.03743 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 585269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585269 -515.03881 -515.03881 393.58802 -92.348927 21.616715 1251.4963 -515.03881 0 585300 -515.0431 -515.0431 58.143871 178.82429 11.783094 -16.175774 -515.0431 0 585400 -515.04347 -515.04347 -1.083281 0.22307599 -0.95963188 -2.5132871 -515.04347 0 585500 -515.04348 -515.04348 -2.0127486 -4.6484254 -1.0582251 -0.33159543 -515.04348 0 585600 -515.04348 -515.04348 -0.083489332 -0.046523996 -0.19273517 -0.011208835 -515.04348 0 585700 -515.04348 -515.04348 0.0014305611 0.00050222555 -0.0063180466 0.010107504 -515.04348 0 585800 -515.04348 -515.04348 0.00051309724 0.00071786856 0.00032179052 0.00049963265 -515.04348 0 585900 -515.04348 -515.04348 1.0007831e-05 2.035863e-05 4.5434281e-06 5.1214342e-06 -515.04348 0 586000 -515.04348 -515.04348 1.077158e-08 -6.8182635e-08 5.9878782e-08 4.0618593e-08 -515.04348 0 586053 -515.04348 -515.04348 -2.5991473e-09 -2.9175402e-08 -4.1923702e-09 2.5570331e-08 -515.04348 0 Loop time of 1.38397 on 1 procs for 784 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 = -515.038805699 -515.043477909 -515.043477909 Force two-norm initial, final = 1.04745 3.76747e-11 Force max component initial, final = 0.992131 2.31377e-11 Final line search alpha, max atom move = 1 2.31377e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1957 | 1.1957 | 1.1957 | 0.0 | 86.40 Neigh | 0.081289 | 0.081289 | 0.081289 | 0.0 | 5.87 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 1.70 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06 Other | | 0.08244 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 586053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586053 -514.98044 -514.98044 338.82096 -39.857786 29.850244 1026.4704 -514.98044 0 586100 -514.98347 -514.98347 -3.0118308 -6.1593696 2.7830289 -5.6591518 -514.98347 0 586200 -514.98361 -514.98361 5.1384386 7.6447534 3.1603917 4.6101707 -514.98361 0 586300 -514.98361 -514.98361 -0.5281638 -2.7616184 -0.073945599 1.2510726 -514.98361 0 586400 -514.98361 -514.98361 -0.14892172 -0.14571562 -0.24724946 -0.053800094 -514.98361 0 586500 -514.98361 -514.98361 -0.0001978101 -0.00033841175 -0.00025492616 -9.2375737e-08 -514.98361 0 586600 -514.98361 -514.98361 -1.5117422e-05 -2.9484338e-05 -3.1325254e-05 1.5457327e-05 -514.98361 0 586648 -514.98361 -514.98361 -1.7681621e-07 -6.3773248e-08 -2.0132718e-07 -2.6534819e-07 -514.98361 0 Loop time of 0.615919 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 = -514.980437889 -514.983608399 -514.983608399 Force two-norm initial, final = 0.857445 3.06737e-09 Force max component initial, final = 0.814001 7.22619e-10 Final line search alpha, max atom move = 1 7.22619e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50867 | 0.50867 | 0.50867 | 0.0 | 82.59 Neigh | 0.037118 | 0.037118 | 0.037118 | 0.0 | 6.03 Comm | 0.018227 | 0.018227 | 0.018227 | 0.0 | 2.96 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.09 Other | | 0.05123 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586648 -514.93664 -514.93664 287.72764 26.039836 36.693834 800.44925 -514.93664 0 586700 -514.93855 -514.93855 -0.73975092 -8.9666377 -0.55960845 7.3069934 -514.93855 0 586800 -514.9386 -514.9386 0.25996822 -2.570611 1.2532406 2.097275 -514.9386 0 586900 -514.9386 -514.9386 -0.13039825 -0.062968626 -0.2424533 -0.085772829 -514.9386 0 587000 -514.9386 -514.9386 -0.011249732 -0.050472297 0.0034151559 0.013307945 -514.9386 0 587100 -514.9386 -514.9386 -0.0047018816 -0.0015414619 -0.0077664607 -0.0047977221 -514.9386 0 587200 -514.9386 -514.9386 -4.669011e-05 4.7634354e-05 -6.3974423e-05 -0.00012373026 -514.9386 0 587295 -514.9386 -514.9386 5.6175017e-07 -3.3952096e-07 3.6679261e-06 -1.6431546e-06 -514.9386 0 Loop time of 0.798096 on 1 procs for 647 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936643656 -514.938596971 -514.938596971 Force two-norm initial, final = 0.668646 3.6859e-09 Force max component initial, final = 0.634941 2.91019e-09 Final line search alpha, max atom move = 1 2.91019e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65297 | 0.65297 | 0.65297 | 0.0 | 81.82 Neigh | 0.07101 | 0.07101 | 0.07101 | 0.0 | 8.90 Comm | 0.021899 | 0.021899 | 0.021899 | 0.0 | 2.74 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.07 Other | | 0.05152 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 587295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587295 -514.90771 -514.90771 243.40661 106.32573 43.38292 580.51118 -514.90771 0 587300 -514.90839 -514.90839 -218.17175 -205.22477 -201.21561 -248.07487 -514.90839 0 587400 -514.90874 -514.90874 -5.4688045 -1.3187497 -25.517758 10.430094 -514.90874 0 587500 -514.90875 -514.90875 -1.2468488 0.82889307 -0.2274174 -4.3420221 -514.90875 0 587600 -514.90875 -514.90875 -0.60039525 -0.63510012 0.010486968 -1.1765726 -514.90875 0 587700 -514.90875 -514.90875 0.025314614 0.0057895932 0.04190986 0.02824439 -514.90875 0 587800 -514.90875 -514.90875 0.002015084 -0.0086276083 0.0091274184 0.0055454418 -514.90875 0 587900 -514.90875 -514.90875 1.3612228e-05 2.23063e-05 2.8112585e-05 -9.5822008e-06 -514.90875 0 587906 -514.90875 -514.90875 1.0646945e-05 2.5339371e-05 -5.329229e-06 1.1930693e-05 -514.90875 0 Loop time of 0.687008 on 1 procs for 611 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 = -514.907707714 -514.908751962 -514.908751962 Force two-norm initial, final = 0.492506 2.53781e-08 Force max component initial, final = 0.460588 2.0108e-08 Final line search alpha, max atom move = 1 2.0108e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58266 | 0.58266 | 0.58266 | 0.0 | 84.81 Neigh | 0.033486 | 0.033486 | 0.033486 | 0.0 | 4.87 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 2.63 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.05206 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587906 -514.89251 -514.89251 98.312974 -21.096413 24.205911 291.82942 -514.89251 0 588000 -514.89278 -514.89278 -5.6113992 -3.122226 8.2204937 -21.932465 -514.89278 0 588100 -514.89278 -514.89278 0.20802875 0.10563678 0.28289207 0.23555741 -514.89278 0 588200 -514.89278 -514.89278 0.12620546 0.37766314 -0.12445183 0.12540508 -514.89278 0 588300 -514.89278 -514.89278 -0.013164992 0.16961229 0.00031478227 -0.20942205 -514.89278 0 588400 -514.89278 -514.89278 -0.00013427195 0.00033352389 -0.00031506088 -0.00042127887 -514.89278 0 588500 -514.89278 -514.89278 5.019504e-05 4.2911993e-07 6.7950421e-05 8.2205579e-05 -514.89278 0 588600 -514.89278 -514.89278 -1.3127177e-06 -4.3885897e-07 -1.5751275e-06 -1.9241665e-06 -514.89278 0 588700 -514.89278 -514.89278 -3.0660282e-09 -5.4920961e-09 -1.0076873e-08 6.3708844e-09 -514.89278 0 Loop time of 0.738866 on 1 procs for 794 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.892510556 -514.892782156 -514.892782156 Force two-norm initial, final = 0.244828 1.78019e-11 Force max component initial, final = 0.231588 7.99735e-12 Final line search alpha, max atom move = 1 7.99735e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64065 | 0.64065 | 0.64065 | 0.0 | 86.71 Neigh | 0.015915 | 0.015915 | 0.015915 | 0.0 | 2.15 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 2.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06122 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 588700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588700 -514.88933 -514.88933 11.831955 -4.1083826 -13.902126 53.506375 -514.88933 0 588800 -514.88934 -514.88934 -0.59482153 -1.1357794 -0.58276479 -0.065920388 -514.88934 0 588900 -514.88934 -514.88934 -0.24706917 -0.25121621 -0.35467668 -0.13531462 -514.88934 0 589000 -514.88934 -514.88934 -0.36046971 -0.23049248 -0.20049519 -0.65042148 -514.88934 0 589100 -514.88934 -514.88934 -0.00011935898 -0.0070531678 -0.00083111175 0.0075262026 -514.88934 0 589200 -514.88934 -514.88934 6.1501249e-05 -0.0024509435 0.0071617545 -0.0045263073 -514.88934 0 589251 -514.88934 -514.88934 -0.00010989367 -0.00015609687 1.6563109e-05 -0.00019014724 -514.88934 0 Loop time of 0.675572 on 1 procs for 551 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 = -514.889327 -514.889336634 -514.889336634 Force two-norm initial, final = 0.0462195 3.08889e-07 Force max component initial, final = 0.0424649 1.50908e-07 Final line search alpha, max atom move = 1 1.50908e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58972 | 0.58972 | 0.58972 | 0.0 | 87.29 Neigh | 0.0048118 | 0.0048118 | 0.0048118 | 0.0 | 0.71 Comm | 0.014391 | 0.014391 | 0.014391 | 0.0 | 2.13 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.08 Other | | 0.06602 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 589251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589251 -514.89854 -514.89854 -44.563256 39.514437 -14.888651 -158.31555 -514.89854 0 589300 -514.89862 -514.89862 17.15858 10.063902 16.545018 24.86682 -514.89862 0 589400 -514.89862 -514.89862 0.062045353 0.22778076 0.057404245 -0.099048943 -514.89862 0 589500 -514.89862 -514.89862 0.22954843 -0.39960725 0.46764699 0.62060556 -514.89862 0 589600 -514.89862 -514.89862 0.018404085 0.027133563 -0.020790368 0.048869059 -514.89862 0 589700 -514.89862 -514.89862 5.6332271e-06 6.8562195e-06 7.0863909e-06 2.957071e-06 -514.89862 0 589800 -514.89862 -514.89862 -2.7506401e-07 -2.7393377e-07 -2.9878319e-07 -2.5247507e-07 -514.89862 0 589897 -514.89862 -514.89862 -1.6735519e-08 3.1135842e-08 -3.6952299e-08 -4.43901e-08 -514.89862 0 Loop time of 0.743524 on 1 procs for 646 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 = -514.898537768 -514.898619578 -514.898619578 Force two-norm initial, final = 0.136241 5.26282e-11 Force max component initial, final = 0.125648 3.52306e-11 Final line search alpha, max atom move = 1 3.52306e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64265 | 0.64265 | 0.64265 | 0.0 | 86.43 Neigh | 0.010271 | 0.010271 | 0.010271 | 0.0 | 1.38 Comm | 0.040274 | 0.040274 | 0.040274 | 0.0 | 5.42 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.04961 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 589897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589897 -514.92003 -514.92003 -173.53289 -35.094733 -66.75898 -418.74495 -514.92003 0 589900 -514.92013 -514.92013 183.11129 -92.156584 22.384239 619.10623 -514.92013 0 590000 -514.92061 -514.92061 -8.0335255 -16.730358 -6.5203999 -0.84981856 -514.92061 0 590100 -514.92061 -514.92061 -0.65136076 0.85832029 -1.1672354 -1.6451672 -514.92061 0 590200 -514.92061 -514.92061 -0.082214259 -0.055319099 -0.076723877 -0.1145998 -514.92061 0 590300 -514.92061 -514.92061 0.01246456 0.010300382 0.01039256 0.016700738 -514.92061 0 590388 -514.92061 -514.92061 0.0017561733 0.0016201352 0.0017242637 0.001924121 -514.92061 0 Loop time of 0.613786 on 1 procs for 491 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 = -514.920030911 -514.920609032 -514.920609032 Force two-norm initial, final = 0.354253 2.42688e-06 Force max component initial, final = 0.332324 1.52699e-06 Final line search alpha, max atom move = 1 1.52699e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52201 | 0.52201 | 0.52201 | 0.0 | 85.05 Neigh | 0.019624 | 0.019624 | 0.019624 | 0.0 | 3.20 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 2.26 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.08 Other | | 0.05768 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 590388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590388 -514.95622 -514.95622 -252.40707 -55.70483 -60.214264 -641.30212 -514.95622 0 590400 -514.95732 -514.95732 40.308168 34.751143 37.471113 48.702248 -514.95732 0 590500 -514.9576 -514.9576 1.3427923 4.2857468 -5.6770865 5.4197165 -514.9576 0 590600 -514.9576 -514.9576 -0.035792772 -0.20694336 -0.090289809 0.18985485 -514.9576 0 590700 -514.9576 -514.9576 0.0096822808 -0.014582833 0.044661051 -0.0010313754 -514.9576 0 590800 -514.9576 -514.9576 0.0003122329 0.0024578335 0.0019217685 -0.0034429033 -514.9576 0 590900 -514.9576 -514.9576 3.6918059e-06 1.6901015e-05 -7.3084534e-06 1.482856e-06 -514.9576 0 591000 -514.9576 -514.9576 -6.8279052e-09 -3.7192147e-08 -1.6487972e-08 3.3196404e-08 -514.9576 0 591015 -514.9576 -514.9576 -1.8275495e-09 2.1241661e-08 -3.1076362e-08 4.3520521e-09 -514.9576 0 Loop time of 0.920679 on 1 procs for 627 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 = -514.956224912 -514.957603826 -514.957603826 Force two-norm initial, final = 0.539004 3.2386e-11 Force max component initial, final = 0.508876 2.46542e-11 Final line search alpha, max atom move = 1 2.46542e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76281 | 0.76281 | 0.76281 | 0.0 | 82.85 Neigh | 0.021156 | 0.021156 | 0.021156 | 0.0 | 2.30 Comm | 0.037596 | 0.037596 | 0.037596 | 0.0 | 4.08 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.06 Other | | 0.0984 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 591015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591015 -515.00736 -515.00736 -289.50072 14.594379 -53.564402 -829.53215 -515.00736 0 591100 -515.00969 -515.00969 -6.63582 -23.441471 -8.6156787 12.14969 -515.00969 0 591200 -515.00971 -515.00971 -1.9049655 0.49601052 -5.1920141 -1.018893 -515.00971 0 591300 -515.00971 -515.00971 0.55903294 -0.33370754 1.855713 0.15509333 -515.00971 0 591400 -515.00971 -515.00971 0.019750293 0.021698891 0.009127092 0.028424895 -515.00971 0 591500 -515.00971 -515.00971 0.0012731168 0.0020866296 0.0048509598 -0.0031182389 -515.00971 0 591600 -515.00971 -515.00971 0.00025493131 0.00062607634 0.00019347281 -5.4755231e-05 -515.00971 0 591700 -515.00971 -515.00971 4.159379e-05 7.0277334e-05 2.1284927e-05 3.3219109e-05 -515.00971 0 591800 -515.00971 -515.00971 5.8142562e-08 6.144933e-08 3.148734e-07 -2.0189504e-07 -515.00971 0 591882 -515.00971 -515.00971 3.3332138e-09 -1.5371807e-09 1.0636009e-09 1.0473221e-08 -515.00971 0 Loop time of 1.68328 on 1 procs for 867 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.007364215 -515.009714708 -515.009714708 Force two-norm initial, final = 0.694036 1.25224e-11 Force max component initial, final = 0.658096 8.30881e-12 Final line search alpha, max atom move = 1 8.30881e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.413 | 1.413 | 1.413 | 0.0 | 83.94 Neigh | 0.067206 | 0.067206 | 0.067206 | 0.0 | 3.99 Comm | 0.047764 | 0.047764 | 0.047764 | 0.0 | 2.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.05 Other | | 0.1543 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 591882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591882 -515.07309 -515.07309 -328.94065 71.294861 -46.228086 -1011.8887 -515.07309 0 591900 -515.0761 -515.0761 -34.027489 313.27245 -408.14059 -7.214325 -515.0761 0 592000 -515.07665 -515.07665 -0.88048562 -0.31631279 -1.9475267 -0.37761735 -515.07665 0 592100 -515.07665 -515.07665 0.31478208 -0.048235505 2.2876465 -1.2950647 -515.07665 0 592200 -515.07665 -515.07665 0.02973738 -0.21538409 0.073095678 0.23150055 -515.07665 0 592300 -515.07665 -515.07665 -0.089284195 -0.21713265 -0.0017216646 -0.048998269 -515.07665 0 592400 -515.07665 -515.07665 -0.052407374 -0.10852026 0.0023753625 -0.051077225 -515.07665 0 592500 -515.07665 -515.07665 -0.0069241838 -0.0030951283 0.0154093 -0.033086723 -515.07665 0 592600 -515.07665 -515.07665 -0.0033645444 -0.0086551654 0.007392242 -0.0088307099 -515.07665 0 592700 -515.07665 -515.07665 -3.7603615e-06 1.0565018e-06 -4.371311e-06 -7.9662754e-06 -515.07665 0 592800 -515.07665 -515.07665 -1.1954935e-07 -3.5624513e-08 -2.0378642e-07 -1.1923712e-07 -515.07665 0 592883 -515.07665 -515.07665 7.9782142e-08 7.101831e-08 4.7384533e-08 1.2094358e-07 -515.07665 0 Loop time of 1.17186 on 1 procs for 1001 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.073085747 -515.076654864 -515.076654864 Force two-norm initial, final = 0.848196 1.18727e-10 Force max component initial, final = 0.802561 9.5927e-11 Final line search alpha, max atom move = 1 9.5927e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 85.88 Neigh | 0.036881 | 0.036881 | 0.036881 | 0.0 | 3.15 Comm | 0.0359 | 0.0359 | 0.0359 | 0.0 | 3.06 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.08 Other | | 0.09155 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592883 -515.15301 -515.15301 -369.32045 114.60888 -37.373302 -1185.1969 -515.15301 0 592900 -515.15715 -515.15715 -42.50343 -26.735199 88.26801 -189.0431 -515.15715 0 593000 -515.15798 -515.15798 14.303638 7.0017106 26.572069 9.3371344 -515.15798 0 593100 -515.15799 -515.15799 -1.2484673 -2.19897 -1.9109954 0.3645636 -515.15799 0 593200 -515.158 -515.158 0.40248345 0.9177812 0.27963668 0.010032479 -515.158 0 593300 -515.158 -515.158 1.0424601 0.16391075 0.82452594 2.1389435 -515.158 0 593400 -515.158 -515.158 -0.00028072482 0.0052689384 -0.0025675522 -0.0035435606 -515.158 0 593500 -515.158 -515.158 -1.8375421e-06 1.7696564e-05 1.4448045e-05 -3.7657235e-05 -515.158 0 593600 -515.158 -515.158 5.2301175e-07 -1.9258918e-06 4.6506206e-07 3.029865e-06 -515.158 0 593652 -515.158 -515.158 -2.3359033e-08 -1.3304343e-07 -7.3201234e-08 1.3616757e-07 -515.158 0 Loop time of 0.934225 on 1 procs for 769 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 = -515.153006079 -515.157995646 -515.157995646 Force two-norm initial, final = 0.995569 1.94886e-10 Force max component initial, final = 0.939738 1.07973e-10 Final line search alpha, max atom move = 1 1.07973e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78599 | 0.78599 | 0.78599 | 0.0 | 84.13 Neigh | 0.058502 | 0.058502 | 0.058502 | 0.0 | 6.26 Comm | 0.023537 | 0.023537 | 0.023537 | 0.0 | 2.52 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.08 Other | | 0.06524 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593652 -515.24621 -515.24621 -445.37851 123.0896 -25.748076 -1433.477 -515.24621 0 593700 -515.25258 -515.25258 -29.783956 40.29468 -70.753393 -58.893153 -515.25258 0 593800 -515.25289 -515.25289 -5.1849148 -4.1183385 -6.5355625 -4.9008433 -515.25289 0 593900 -515.25289 -515.25289 -0.11554951 1.2635486 -0.63208619 -0.97811091 -515.25289 0 594000 -515.25289 -515.25289 1.3028182 2.0817472 0.49768921 1.3290183 -515.25289 0 594100 -515.25289 -515.25289 0.045557663 0.044930742 0.12146856 -0.029726309 -515.25289 0 594200 -515.25289 -515.25289 0.029761863 0.017811562 0.057993231 0.013480796 -515.25289 0 594237 -515.25289 -515.25289 -0.017681475 0.029402376 -0.062392071 -0.020054729 -515.25289 0 Loop time of 0.725814 on 1 procs for 585 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 = -515.246207052 -515.252894132 -515.252894132 Force two-norm initial, final = 1.19764 5.84672e-05 Force max component initial, final = 1.13622 4.94372e-05 Final line search alpha, max atom move = 1 4.94372e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6153 | 0.6153 | 0.6153 | 0.0 | 84.77 Neigh | 0.04222 | 0.04222 | 0.04222 | 0.0 | 5.82 Comm | 0.018227 | 0.018227 | 0.018227 | 0.0 | 2.51 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.07 Other | | 0.04942 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 594237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594237 -515.35111 -515.35111 -522.97272 111.56819 -29.78509 -1650.7012 -515.35111 0 594300 -515.35951 -515.35951 -40.523318 -127.06621 -20.221592 25.717849 -515.35951 0 594400 -515.3598 -515.3598 4.4881399 6.2741952 5.9838743 1.2063502 -515.3598 0 594500 -515.3598 -515.3598 -2.1410237 -3.3921312 -0.5412588 -2.4896811 -515.3598 0 594600 -515.3598 -515.3598 0.37004273 0.41931537 -0.63979004 1.3306029 -515.3598 0 594700 -515.3598 -515.3598 -0.06887131 0.066352436 -0.20382237 -0.069143993 -515.3598 0 594800 -515.3598 -515.3598 -0.014888745 0.001029624 -0.044964792 -0.00073106736 -515.3598 0 594827 -515.3598 -515.3598 0.00045268818 0.0015676319 0.00015633654 -0.00036590387 -515.3598 0 Loop time of 0.759814 on 1 procs for 590 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 = -515.351114878 -515.35980144 -515.35980144 Force two-norm initial, final = 1.37397 2.59898e-06 Force max component initial, final = 1.30792 1.2414e-06 Final line search alpha, max atom move = 1 1.2414e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6156 | 0.6156 | 0.6156 | 0.0 | 81.02 Neigh | 0.070194 | 0.070194 | 0.070194 | 0.0 | 9.24 Comm | 0.024484 | 0.024484 | 0.024484 | 0.0 | 3.22 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.08 Other | | 0.04885 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594827 -515.46781 -515.46781 -720.80063 -59.523118 -84.97652 -2017.9023 -515.46781 0 594900 -515.47976 -515.47976 34.478715 142.72865 -44.069643 4.7771332 -515.47976 0 595000 -515.48023 -515.48023 6.5954331 1.3111746 26.659881 -8.1847566 -515.48023 0 595100 -515.48024 -515.48024 -4.6066915 -6.138269 -0.73975593 -6.9420496 -515.48024 0 595200 -515.48025 -515.48025 0.043028117 -0.1804 0.12918567 0.18029869 -515.48025 0 595300 -515.48025 -515.48025 -0.58704279 -0.48494581 -0.75754654 -0.51863603 -515.48025 0 595400 -515.48025 -515.48025 -0.011987358 -0.015994868 -0.010262409 -0.0097047966 -515.48025 0 595500 -515.48025 -515.48025 -0.00013986365 -0.0003721905 -0.000167539 0.00012013855 -515.48025 0 595577 -515.48025 -515.48025 4.1036596e-05 4.4763266e-05 -3.3223268e-05 0.00011156979 -515.48025 0 Loop time of 1.09836 on 1 procs for 750 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 = -515.46781204 -515.480245677 -515.480245677 Force two-norm initial, final = 1.66761 1.01539e-07 Force max component initial, final = 1.59819 8.83716e-08 Final line search alpha, max atom move = 1 8.83716e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87364 | 0.87364 | 0.87364 | 0.0 | 79.54 Neigh | 0.12041 | 0.12041 | 0.12041 | 0.0 | 10.96 Comm | 0.025725 | 0.025725 | 0.025725 | 0.0 | 2.34 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.07 Other | | 0.07761 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 595577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595577 -515.59976 -515.59976 -704.78881 -44.440458 -34.19666 -2035.7293 -515.59976 0 595600 -515.61099 -515.61099 -45.259487 36.619713 -2.7389731 -169.6592 -515.61099 0 595700 -515.61252 -515.61252 -94.664809 -168.39238 -22.282715 -93.31933 -515.61252 0 595800 -515.61257 -515.61257 0.48672519 1.0830577 0.022816805 0.35430104 -515.61257 0 595900 -515.61257 -515.61257 0.53181398 0.67487543 -0.46292111 1.3834876 -515.61257 0 596000 -515.61257 -515.61257 0.004213565 -0.0076089312 -0.0021485745 0.022398201 -515.61257 0 Loop time of 0.598045 on 1 procs for 423 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 = -515.599763708 -515.612571833 -515.612571833 Force two-norm initial, final = 1.68415 5.39236e-05 Force max component initial, final = 1.61138 1.77315e-05 Final line search alpha, max atom move = 1 1.77315e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45648 | 0.45648 | 0.45648 | 0.0 | 76.33 Neigh | 0.059717 | 0.059717 | 0.059717 | 0.0 | 9.99 Comm | 0.041787 | 0.041787 | 0.041787 | 0.0 | 6.99 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.08 Other | | 0.0395 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 596000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596000 -515.7354 -515.7354 -660.80554 -61.654765 30.154853 -1950.9167 -515.7354 0 596100 -515.74731 -515.74731 -7.4826071 0.31672525 -6.5666397 -16.197907 -515.74731 0 596200 -515.74734 -515.74734 -0.34723046 -0.47003342 -0.81524989 0.24359193 -515.74734 0 596300 -515.74734 -515.74734 -0.49973988 -0.49707029 -0.21721001 -0.78493936 -515.74734 0 596400 -515.74734 -515.74734 -0.096367687 -0.59573409 0.1363918 0.17023923 -515.74734 0 596449 -515.74734 -515.74734 0.0022921257 -0.010269452 0.021628636 -0.004482807 -515.74734 0 Loop time of 0.801145 on 1 procs for 449 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 = -515.735403556 -515.747339409 -515.747339409 Force two-norm initial, final = 1.61741 2.08083e-05 Force max component initial, final = 1.54341 1.71027e-05 Final line search alpha, max atom move = 1 1.71027e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66178 | 0.66178 | 0.66178 | 0.0 | 82.60 Neigh | 0.061797 | 0.061797 | 0.061797 | 0.0 | 7.71 Comm | 0.015984 | 0.015984 | 0.015984 | 0.0 | 2.00 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.07 Other | | 0.06088 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 596449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596449 -515.86374 -515.86374 -644.47991 -200.32911 49.030279 -1782.1409 -515.86374 0 596500 -515.87348 -515.87348 -285.22213 -328.18456 -151.50012 -375.98172 -515.87348 0 596600 -515.87383 -515.87383 -6.5079768 -19.363396 5.4609224 -5.6214568 -515.87383 0 596700 -515.87383 -515.87383 -3.657376 -8.2752077 -4.2109138 1.5139936 -515.87383 0 596800 -515.87383 -515.87383 0.014311944 0.013123608 0.047278041 -0.017465817 -515.87383 0 596845 -515.87383 -515.87383 0.014740469 0.020371634 0.0068037735 0.017045999 -515.87383 0 Loop time of 0.490889 on 1 procs for 396 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863742604 -515.873831148 -515.873831148 Force two-norm initial, final = 1.48813 2.59514e-05 Force max component initial, final = 1.40922 1.60999e-05 Final line search alpha, max atom move = 1 1.60999e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.386 | 0.386 | 0.386 | 0.0 | 78.63 Neigh | 0.049323 | 0.049323 | 0.049323 | 0.0 | 10.05 Comm | 0.015392 | 0.015392 | 0.015392 | 0.0 | 3.14 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.09 Other | | 0.03964 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 596845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596845 -515.9731 -515.9731 -519.17688 -264.93068 147.77165 -1440.3716 -515.9731 0 596900 -515.97938 -515.97938 -39.48227 -88.163162 26.527565 -56.811214 -515.97938 0 597000 -515.97968 -515.97968 -1.9982461 -10.469043 7.4903934 -3.0160891 -515.97968 0 597100 -515.97968 -515.97968 4.2230065 3.7385224 2.7557907 6.1747065 -515.97968 0 597200 -515.97968 -515.97968 -0.16126567 -0.35424418 -0.042268707 -0.087284136 -515.97968 0 597300 -515.97968 -515.97968 -0.012751555 0.35755942 0.11145666 -0.50727075 -515.97968 0 597400 -515.97968 -515.97968 0.00013167259 -0.030610267 0.20081147 -0.16980619 -515.97968 0 597500 -515.97968 -515.97968 -0.0087917506 -0.040086203 0.025735705 -0.012024754 -515.97968 0 597600 -515.97968 -515.97968 -0.00058508989 -0.00087713066 -0.00031178728 -0.00056635174 -515.97968 0 597700 -515.97968 -515.97968 6.3657925e-08 7.2139854e-08 9.0150202e-08 2.8683718e-08 -515.97968 0 597739 -515.97968 -515.97968 2.1756785e-09 2.8402317e-09 -1.9787038e-09 5.6655077e-09 -515.97968 0 Loop time of 1.12306 on 1 procs for 894 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 = -515.97309659 -515.979683879 -515.979683879 Force two-norm initial, final = 1.22085 1.67603e-11 Force max component initial, final = 1.13846 4.47857e-12 Final line search alpha, max atom move = 1 4.47857e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97174 | 0.97174 | 0.97174 | 0.0 | 86.53 Neigh | 0.037922 | 0.037922 | 0.037922 | 0.0 | 3.38 Comm | 0.027938 | 0.027938 | 0.027938 | 0.0 | 2.49 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.08 Other | | 0.08429 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 597739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597739 -516.04947 -516.04947 -356.45548 -344.97625 252.26409 -976.65427 -516.04947 0 597800 -516.05239 -516.05239 -61.756814 -52.488734 -133.93929 1.1575846 -516.05239 0 597900 -516.05248 -516.05248 0.34307199 0.66261825 0.41818777 -0.051590041 -516.05248 0 598000 -516.05248 -516.05248 0.96258614 0.86471821 0.51301347 1.5100267 -516.05248 0 598100 -516.05248 -516.05248 0.79612711 -0.9814721 0.9000824 2.469771 -516.05248 0 598200 -516.05248 -516.05248 -0.028737594 -0.024778538 -0.021762777 -0.039671466 -516.05248 0 598300 -516.05248 -516.05248 0.00051642684 0.0011254872 -0.0013675588 0.0017913522 -516.05248 0 598372 -516.05248 -516.05248 -0.00081174361 0.00064786645 -0.00094524195 -0.0021378553 -516.05248 0 Loop time of 0.871714 on 1 procs for 633 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 = -516.049469417 -516.052484378 -516.052484378 Force two-norm initial, final = 0.879741 1.93105e-06 Force max component initial, final = 0.771682 1.68934e-06 Final line search alpha, max atom move = 1 1.68934e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72176 | 0.72176 | 0.72176 | 0.0 | 82.80 Neigh | 0.025473 | 0.025473 | 0.025473 | 0.0 | 2.92 Comm | 0.03195 | 0.03195 | 0.03195 | 0.0 | 3.67 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.08 Other | | 0.09171 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 598372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598372 -516.08475 -516.08475 -172.9904 -420.02705 346.48952 -445.43367 -516.08475 0 598400 -516.08533 -516.08533 -67.847231 -34.982701 -146.7572 -21.801795 -516.08533 0 598500 -516.08541 -516.08541 8.3311604 4.4232782 11.375017 9.1951856 -516.08541 0 598600 -516.08541 -516.08541 8.1203949e-05 -0.027874401 0.10593328 -0.077815262 -516.08541 0 598700 -516.08541 -516.08541 0.0054080632 -0.022696794 0.066203736 -0.027282752 -516.08541 0 598775 -516.08541 -516.08541 2.4505824e-05 0.00031693857 0.00010048184 -0.00034390294 -516.08541 0 Loop time of 0.819573 on 1 procs for 403 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 = -516.084752671 -516.085409791 -516.085409791 Force two-norm initial, final = 0.567626 4.79996e-07 Force max component initial, final = 0.351873 2.71678e-07 Final line search alpha, max atom move = 1 2.71678e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71545 | 0.71545 | 0.71545 | 0.0 | 87.30 Neigh | 0.025231 | 0.025231 | 0.025231 | 0.0 | 3.08 Comm | 0.013735 | 0.013735 | 0.013735 | 0.0 | 1.68 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.05 Other | | 0.06464 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 598775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598775 -516.07935 -516.07935 7.2516515 -465.9782 415.27543 72.457722 -516.07935 0 598800 -516.07945 -516.07945 -7.1226177 -3.6139443 -1.118243 -16.635666 -516.07945 0 598900 -516.07945 -516.07945 -0.19714834 -0.76165434 0.3075583 -0.13734899 -516.07945 0 599000 -516.07945 -516.07945 0.14440705 0.13416514 0.18421474 0.11484126 -516.07945 0 599100 -516.07945 -516.07945 0.005363588 0.011480554 0.003964016 0.00064619404 -516.07945 0 Loop time of 0.461006 on 1 procs for 325 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 = -516.079351163 -516.079447179 -516.079447179 Force two-norm initial, final = 0.496784 1.01643e-05 Force max component initial, final = 0.368064 9.07035e-06 Final line search alpha, max atom move = 1 9.07035e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41476 | 0.41476 | 0.41476 | 0.0 | 89.97 Neigh | 0.0051169 | 0.0051169 | 0.0051169 | 0.0 | 1.11 Comm | 0.0097289 | 0.0097289 | 0.0097289 | 0.0 | 2.11 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.08 Other | | 0.03098 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599100 -516.0416 -516.0416 160.13003 -467.56455 448.61009 499.34454 -516.0416 0 599200 -516.04244 -516.04244 -2.232008 -4.4091526 -2.7156682 0.4287969 -516.04244 0 599300 -516.04244 -516.04244 -0.071046257 -0.12167821 0.23666519 -0.32812575 -516.04244 0 599400 -516.04244 -516.04244 -0.2477053 -0.40076837 -0.13908272 -0.20326481 -516.04244 0 599450 -516.04244 -516.04244 0.0042078375 -0.049202732 0.0083350433 0.053491201 -516.04244 0 Loop time of 0.557732 on 1 procs for 350 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 = -516.041604088 -516.042442446 -516.042442446 Force two-norm initial, final = 0.659905 5.85982e-05 Force max component initial, final = 0.394422 4.22488e-05 Final line search alpha, max atom move = 1 4.22488e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46424 | 0.46424 | 0.46424 | 0.0 | 83.24 Neigh | 0.023242 | 0.023242 | 0.023242 | 0.0 | 4.17 Comm | 0.011138 | 0.011138 | 0.011138 | 0.0 | 2.00 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.06 Other | | 0.05869 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 599450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599450 -515.98391 -515.98391 270.98858 -421.95372 445.77962 789.13986 -515.98391 0 599500 -515.98576 -515.98576 -98.285709 -140.47569 -87.141384 -67.240049 -515.98576 0 599600 -515.98581 -515.98581 -0.73620519 1.2573337 -8.2069012 4.7409519 -515.98581 0 599700 -515.98581 -515.98581 -0.3439774 -0.48865387 -0.28025128 -0.26302706 -515.98581 0 599800 -515.98581 -515.98581 0.00018020794 0.0025516221 -0.0036951208 0.0016841225 -515.98581 0 599900 -515.98581 -515.98581 6.7336686e-07 5.8218681e-07 6.8897228e-07 7.4894148e-07 -515.98581 0 599990 -515.98581 -515.98581 -1.2008671e-08 2.744802e-08 -3.3152006e-08 -3.0322027e-08 -515.98581 0 Loop time of 0.593127 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.983913788 -515.985808748 -515.985808748 Force two-norm initial, final = 0.81686 4.52473e-11 Force max component initial, final = 0.623382 2.61887e-11 Final line search alpha, max atom move = 1 2.61887e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49911 | 0.49911 | 0.49911 | 0.0 | 84.15 Neigh | 0.025056 | 0.025056 | 0.025056 | 0.0 | 4.22 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 2.88 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.10 Other | | 0.05122 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 599990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599990 -515.9186 -515.9186 337.96392 -334.81513 413.80521 934.90169 -515.9186 0 600000 -515.92063 -515.92063 -89.20821 87.419536 -66.710412 -288.33376 -515.92063 0 600100 -515.92114 -515.92114 -13.35809 -15.363551 -16.586494 -8.1242239 -515.92114 0 600200 -515.92115 -515.92115 0.35749001 0.60214437 -0.87708976 1.3474154 -515.92115 0 600300 -515.92115 -515.92115 0.54105991 0.27985375 0.017377296 1.3259487 -515.92115 0 600400 -515.92115 -515.92115 -0.57273618 -0.74929235 -0.72329366 -0.24562254 -515.92115 0 600500 -515.92115 -515.92115 -0.054809196 0.16340385 -0.11630931 -0.21152212 -515.92115 0 600539 -515.92115 -515.92115 0.041970278 0.029236589 0.048572091 0.048102155 -515.92115 0 Loop time of 0.699576 on 1 procs for 549 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 = -515.918601975 -515.921146547 -515.921146547 Force two-norm initial, final = 0.884153 6.42442e-05 Force max component initial, final = 0.738645 3.83795e-05 Final line search alpha, max atom move = 1 3.83795e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59938 | 0.59938 | 0.59938 | 0.0 | 85.68 Neigh | 0.031621 | 0.031621 | 0.031621 | 0.0 | 4.52 Comm | 0.017401 | 0.017401 | 0.017401 | 0.0 | 2.49 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.08 Other | | 0.05051 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 600539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600539 -515.85565 -515.85565 368.72668 -214.53819 362.91096 957.80729 -515.85565 0 600600 -515.85814 -515.85814 -6.2389124 -35.028127 -56.763388 73.074779 -515.85814 0 600700 -515.85824 -515.85824 -3.7227281 -17.674965 -3.4536459 9.9604264 -515.85824 0 600800 -515.85825 -515.85825 -0.96957214 1.2153192 -2.0725367 -2.0514989 -515.85825 0 600900 -515.85825 -515.85825 0.052415671 -0.22033811 0.091575653 0.28600947 -515.85825 0 600962 -515.85825 -515.85825 -0.063474764 -0.031658061 -0.14368312 -0.015083114 -515.85825 0 Loop time of 1.01505 on 1 procs for 423 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 = -515.855653918 -515.858245236 -515.858245236 Force two-norm initial, final = 0.862367 0.000117293 Force max component initial, final = 0.756894 0.000113563 Final line search alpha, max atom move = 1 0.000113563 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84813 | 0.84813 | 0.84813 | 0.0 | 83.56 Neigh | 0.070338 | 0.070338 | 0.070338 | 0.0 | 6.93 Comm | 0.02289 | 0.02289 | 0.02289 | 0.0 | 2.26 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.05 Other | | 0.07312 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 600962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600962 -515.80235 -515.80235 375.1187 -67.007496 302.16839 890.19521 -515.80235 0 601000 -515.80443 -515.80443 -33.613197 -21.146738 -87.702927 8.0100726 -515.80443 0 601100 -515.80453 -515.80453 0.56721734 1.5779466 -0.76730976 0.89101522 -515.80453 0 601200 -515.80453 -515.80453 0.14050111 0.1410776 0.42297353 -0.1425478 -515.80453 0 601273 -515.80453 -515.80453 -0.099372202 -0.059878214 -0.185464 -0.052774391 -515.80453 0 Loop time of 0.402743 on 1 procs for 311 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 = -515.802347139 -515.804528543 -515.804528543 Force two-norm initial, final = 0.777133 0.000161838 Force max component initial, final = 0.703623 0.000146625 Final line search alpha, max atom move = 1 0.000146625 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29937 | 0.29937 | 0.29937 | 0.0 | 74.33 Neigh | 0.060066 | 0.060066 | 0.060066 | 0.0 | 14.91 Comm | 0.011771 | 0.011771 | 0.011771 | 0.0 | 2.92 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.08 Other | | 0.03114 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 601273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601273 -515.76261 -515.76261 291.13421 -63.367577 217.11993 719.65028 -515.76261 0 601300 -515.76385 -515.76385 -76.739517 -31.1024 -22.457391 -176.65876 -515.76385 0 601400 -515.76397 -515.76397 -6.9824036 -11.740851 -0.32546554 -8.8808946 -515.76397 0 601500 -515.76397 -515.76397 -0.25825092 -0.0041405505 0.53877658 -1.3093888 -515.76397 0 601600 -515.76397 -515.76397 -0.2716996 -0.4231825 -0.03070115 -0.36121517 -515.76397 0 601700 -515.76397 -515.76397 -3.9326364e-05 -0.00010039302 -2.4098544e-05 6.5124773e-06 -515.76397 0 601800 -515.76397 -515.76397 -1.2805784e-07 -2.6621347e-06 -2.1494575e-06 4.4274187e-06 -515.76397 0 601807 -515.76397 -515.76397 4.4080913e-08 1.3092548e-07 -6.3141845e-08 6.4459104e-08 -515.76397 0 Loop time of 0.742194 on 1 procs for 534 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 = -515.762607526 -515.763973125 -515.763973125 Force two-norm initial, final = 0.620478 6.49146e-10 Force max component initial, final = 0.568955 1.63845e-10 Final line search alpha, max atom move = 1 1.63845e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63781 | 0.63781 | 0.63781 | 0.0 | 85.94 Neigh | 0.037169 | 0.037169 | 0.037169 | 0.0 | 5.01 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 2.39 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.07 Other | | 0.04884 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601807 -515.73673 -515.73673 215.67196 -22.65888 142.65172 527.02305 -515.73673 0 601900 -515.7374 -515.7374 0.052185104 -0.99818773 -2.1216562 3.2763993 -515.7374 0 602000 -515.73741 -515.73741 0.5513278 1.3745569 0.50780449 -0.22837795 -515.73741 0 602100 -515.73741 -515.73741 0.14953189 0.15806701 0.27022731 0.020301349 -515.73741 0 602200 -515.73741 -515.73741 -0.00092628428 -0.0068611447 0.0060145803 -0.0019322884 -515.73741 0 602286 -515.73741 -515.73741 -9.3326409e-06 0.00020660122 8.4268828e-05 -0.00031886797 -515.73741 0 Loop time of 0.84314 on 1 procs for 479 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 = -515.736729711 -515.737405592 -515.737405592 Force two-norm initial, final = 0.447382 3.12894e-07 Force max component initial, final = 0.41674 2.52138e-07 Final line search alpha, max atom move = 1 2.52138e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67469 | 0.67469 | 0.67469 | 0.0 | 80.02 Neigh | 0.068203 | 0.068203 | 0.068203 | 0.0 | 8.09 Comm | 0.015771 | 0.015771 | 0.015771 | 0.0 | 1.87 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.06 Other | | 0.08386 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602286 -515.72373 -515.72373 105.40299 -53.928242 67.805526 302.33168 -515.72373 0 602300 -515.72387 -515.72387 -30.782981 -60.71227 -13.469613 -18.167061 -515.72387 0 602400 -515.7239 -515.7239 2.2074789 5.0298716 5.5079905 -3.9154253 -515.7239 0 602500 -515.7239 -515.7239 -0.33284268 -1.7939007 0.96255454 -0.16718191 -515.7239 0 602600 -515.7239 -515.7239 -0.1824303 -0.63942823 -0.13405285 0.22619018 -515.7239 0 602700 -515.7239 -515.7239 -0.013268239 -0.049447082 0.038940829 -0.029298465 -515.7239 0 602777 -515.72391 -515.72391 0.0078579284 0.0090877941 0.0072287319 0.0072572592 -515.72391 0 Loop time of 0.650165 on 1 procs for 491 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 = -515.723725622 -515.723905001 -515.723905001 Force two-norm initial, final = 0.254327 1.14903e-05 Force max component initial, final = 0.2391 7.18777e-06 Final line search alpha, max atom move = 1 7.18777e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55346 | 0.55346 | 0.55346 | 0.0 | 85.13 Neigh | 0.018775 | 0.018775 | 0.018775 | 0.0 | 2.89 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 2.30 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0098825 | 0.0098825 | 0.0098825 | 0.0 | 1.52 Other | | 0.053 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602777 -515.72324 -515.72324 48.212541 33.457041 2.7326893 108.44789 -515.72324 0 602800 -515.72325 -515.72325 2.2116008 -20.341384 18.59461 8.3815761 -515.72325 0 602900 -515.72326 -515.72326 -0.021319874 -0.06412534 -0.0070755674 0.0072412854 -515.72326 0 603000 -515.72326 -515.72326 0.00092362923 0.00073969365 0.0012912196 0.00073997445 -515.72326 0 603100 -515.72326 -515.72326 -3.0234665e-05 -2.8790471e-05 -3.3352376e-05 -2.8561146e-05 -515.72326 0 603200 -515.72326 -515.72326 -3.856578e-08 -5.9959307e-07 5.6390833e-07 -8.0012602e-08 -515.72326 0 603206 -515.72326 -515.72326 1.7423456e-08 -1.1666496e-07 1.2193996e-08 1.5674133e-07 -515.72326 0 Loop time of 0.563611 on 1 procs for 429 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 = -515.723243621 -515.723256983 -515.723256983 Force two-norm initial, final = 0.0904769 1.60439e-10 Force max component initial, final = 0.0857721 1.23967e-10 Final line search alpha, max atom move = 1 1.23967e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51141 | 0.51141 | 0.51141 | 0.0 | 90.74 Neigh | 0.0025818 | 0.0025818 | 0.0025818 | 0.0 | 0.46 Comm | 0.011598 | 0.011598 | 0.011598 | 0.0 | 2.06 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.08 Other | | 0.03747 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 603206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603206 -515.73511 -515.73511 -19.606822 103.03166 -65.592094 -96.26003 -515.73511 0 603300 -515.73522 -515.73522 1.1696098 -0.61851465 2.7743918 1.3529524 -515.73522 0 603400 -515.73522 -515.73522 -1.3724676 -1.8781559 -1.6066991 -0.63254775 -515.73522 0 603500 -515.73522 -515.73522 0.17742501 0.63534957 -0.3835238 0.28044926 -515.73522 0 603600 -515.73522 -515.73522 -0.00093395452 0.011880654 -0.016623849 0.0019413313 -515.73522 0 603700 -515.73522 -515.73522 0.000581393 0.00061291854 0.0005749568 0.00055630365 -515.73522 0 603800 -515.73522 -515.73522 -7.063068e-07 -7.6360351e-07 -6.8453604e-07 -6.7078087e-07 -515.73522 0 603857 -515.73522 -515.73522 -2.839744e-10 -5.6102974e-09 1.2050664e-09 3.5533078e-09 -515.73522 0 Loop time of 1.1639 on 1 procs for 651 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 = -515.735105902 -515.735220856 -515.735220856 Force two-norm initial, final = 0.136344 8.89102e-12 Force max component initial, final = 0.0814907 4.43708e-12 Final line search alpha, max atom move = 1 4.43708e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.012 | 1.012 | 1.012 | 0.0 | 86.95 Neigh | 0.0072017 | 0.0072017 | 0.0072017 | 0.0 | 0.62 Comm | 0.029054 | 0.029054 | 0.029054 | 0.0 | 2.50 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.06 Other | | 0.1148 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603857 -515.76028 -515.76028 -146.51676 35.482459 -143.41845 -331.61428 -515.76028 0 603900 -515.76083 -515.76083 -1.3270465 -9.3284008 -3.4206317 8.7678929 -515.76083 0 604000 -515.76085 -515.76085 -0.5971581 -1.2441567 0.31058041 -0.85789804 -515.76085 0 604100 -515.76086 -515.76086 -0.85680519 -2.7435501 -1.0022944 1.175429 -515.76086 0 604200 -515.76086 -515.76086 -0.22662758 -0.4656669 -0.16843971 -0.045776122 -515.76086 0 604300 -515.76086 -515.76086 0.00051745112 0.00065011054 0.00055333229 0.00034891053 -515.76086 0 604335 -515.76086 -515.76086 -0.00095659457 -0.00087404853 -0.00088211127 -0.0011136239 -515.76086 0 Loop time of 0.596245 on 1 procs for 478 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 = -515.760276313 -515.760855157 -515.760855157 Force two-norm initial, final = 0.310796 1.44173e-06 Force max component initial, final = 0.262277 8.80775e-07 Final line search alpha, max atom move = 1 8.80775e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50109 | 0.50109 | 0.50109 | 0.0 | 84.04 Neigh | 0.016956 | 0.016956 | 0.016956 | 0.0 | 2.84 Comm | 0.014171 | 0.014171 | 0.014171 | 0.0 | 2.38 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.08 Other | | 0.06343 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 604335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604335 -515.79867 -515.79867 -204.21892 67.202875 -208.52491 -471.33473 -515.79867 0 604400 -515.79977 -515.79977 -20.379191 29.627463 -80.352067 -10.412968 -515.79977 0 604500 -515.7998 -515.7998 -0.23841094 -0.71495443 -0.28559394 0.28531555 -515.7998 0 604600 -515.7998 -515.7998 -0.29571425 -0.35910869 0.83489876 -1.3629328 -515.7998 0 604700 -515.7998 -515.7998 -0.015876205 -0.033010239 0.011580576 -0.026198954 -515.7998 0 604800 -515.7998 -515.7998 0.00015553989 5.6922122e-05 1.0075711e-05 0.00039962184 -515.7998 0 604900 -515.7998 -515.7998 3.1974307e-07 2.9484363e-07 2.8780555e-07 3.7658004e-07 -515.7998 0 604989 -515.7998 -515.7998 -3.3770683e-08 -6.8460485e-08 4.0478298e-09 -3.6899394e-08 -515.7998 0 Loop time of 1.34699 on 1 procs for 654 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 = -515.798668014 -515.799800492 -515.799800492 Force two-norm initial, final = 0.442341 6.18237e-11 Force max component initial, final = 0.372741 5.41296e-11 Final line search alpha, max atom move = 1 5.41296e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 85.48 Neigh | 0.048275 | 0.048275 | 0.048275 | 0.0 | 3.58 Comm | 0.038015 | 0.038015 | 0.038015 | 0.0 | 2.82 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.1085 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 604989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604989 -515.84902 -515.84902 -224.62333 141.88864 -264.3127 -551.44594 -515.84902 0 605000 -515.85035 -515.85035 -55.966178 -51.133667 -72.173376 -44.591491 -515.85035 0 605100 -515.85061 -515.85061 1.4362726 3.3151992 0.060041405 0.93357712 -515.85061 0 605200 -515.85061 -515.85061 0.68082062 0.084258086 1.9068382 0.051365605 -515.85061 0 605300 -515.85061 -515.85061 -0.26456129 -0.1636193 0.44474134 -1.0748059 -515.85061 0 605400 -515.85061 -515.85061 -0.12784534 -0.15003878 -0.18347188 -0.050025365 -515.85061 0 605500 -515.85061 -515.85061 -0.0035655275 -0.0056560215 -0.0031692247 -0.0018713363 -515.85061 0 605600 -515.85061 -515.85061 -0.00015731127 -0.00014879354 -0.00015721241 -0.00016592786 -515.85061 0 Loop time of 1.3462 on 1 procs for 611 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 = -515.849015006 -515.850608805 -515.850608805 Force two-norm initial, final = 0.532653 2.4012e-07 Force max component initial, final = 0.436025 1.31201e-07 Final line search alpha, max atom move = 1 1.31201e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1495 | 1.1495 | 1.1495 | 0.0 | 85.39 Neigh | 0.069699 | 0.069699 | 0.069699 | 0.0 | 5.18 Comm | 0.047025 | 0.047025 | 0.047025 | 0.0 | 3.49 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.05 Other | | 0.07915 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 605600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605600 -515.90574 -515.90574 -241.0632 251.8708 -318.94312 -656.11729 -515.90574 0 605700 -515.90763 -515.90763 -17.695695 -16.994659 -26.639231 -9.4531946 -515.90763 0 605800 -515.90764 -515.90764 0.049773858 0.96187668 -0.1258518 -0.68670331 -515.90764 0 605900 -515.90764 -515.90764 -0.18629717 0.58505125 -0.79077501 -0.35316774 -515.90764 0 606000 -515.90764 -515.90764 0.0013698019 -0.010751442 0.0089532575 0.0059075901 -515.90764 0 606100 -515.90764 -515.90764 0.0040866412 0.011071587 -0.0023036596 0.0034919962 -515.90764 0 606104 -515.90764 -515.90764 0.0028962389 0.0035447611 0.0018011283 0.0033428273 -515.90764 0 Loop time of 0.866975 on 1 procs for 504 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 = -515.905739487 -515.907635762 -515.907635762 Force two-norm initial, final = 0.64438 4.18052e-06 Force max component initial, final = 0.518695 2.80144e-06 Final line search alpha, max atom move = 1 2.80144e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70155 | 0.70155 | 0.70155 | 0.0 | 80.92 Neigh | 0.071836 | 0.071836 | 0.071836 | 0.0 | 8.29 Comm | 0.024573 | 0.024573 | 0.024573 | 0.0 | 2.83 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.06 Other | | 0.06838 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 606104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606104 -515.96077 -515.96077 -218.05489 342.04959 -360.34166 -635.87259 -515.96077 0 606200 -515.96247 -515.96247 19.550177 -16.327988 30.570787 44.407731 -515.96247 0 606300 -515.96251 -515.96251 0.37309674 0.16091295 -1.248526 2.2069033 -515.96251 0 606400 -515.96251 -515.96251 0.98574914 1.8702916 1.6431931 -0.55623728 -515.96251 0 606500 -515.96251 -515.96251 -0.0055087479 -0.16907576 0.016695887 0.13585363 -515.96251 0 606600 -515.96251 -515.96251 0.013160832 0.0082372027 -0.036060117 0.067305408 -515.96251 0 606700 -515.96251 -515.96251 -3.446482e-05 -8.3069288e-05 -6.9678808e-05 4.9353636e-05 -515.96251 0 606800 -515.96251 -515.96251 -9.6601265e-05 -0.00015035101 -9.1673789e-05 -4.7779e-05 -515.96251 0 606900 -515.96251 -515.96251 -1.3271164e-08 -1.6009822e-08 -4.3741104e-08 1.9937433e-08 -515.96251 0 606904 -515.96251 -515.96251 -3.133136e-08 -8.7698159e-08 -3.9172398e-08 3.2876478e-08 -515.96251 0 Loop time of 1.16627 on 1 procs for 800 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 = -515.960769449 -515.962507673 -515.962507673 Force two-norm initial, final = 0.667043 8.30523e-11 Force max component initial, final = 0.502602 6.92935e-11 Final line search alpha, max atom move = 1 6.92935e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94768 | 0.94768 | 0.94768 | 0.0 | 81.26 Neigh | 0.069683 | 0.069683 | 0.069683 | 0.0 | 5.97 Comm | 0.048459 | 0.048459 | 0.048459 | 0.0 | 4.16 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.06 Other | | 0.09955 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 606904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606904 -516.00434 -516.00434 -154.98395 403.88743 -381.37892 -487.46035 -516.00434 0 607000 -516.00544 -516.00544 -17.860515 -17.575266 -22.516852 -13.489428 -516.00544 0 607100 -516.00545 -516.00545 0.22914379 -1.9706504 0.99280602 1.6652757 -516.00545 0 607200 -516.00545 -516.00545 -0.92576369 -0.92352728 -0.32844175 -1.525322 -516.00545 0 607300 -516.00545 -516.00545 -0.055020438 -0.030302713 -0.063575955 -0.071182646 -516.00545 0 607393 -516.00545 -516.00545 7.3740267e-05 -0.00036026135 0.00030382628 0.00027765587 -516.00545 0 Loop time of 0.753213 on 1 procs for 489 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 = -516.004343363 -516.005450766 -516.005450766 Force two-norm initial, final = 0.603313 1.31407e-06 Force max component initial, final = 0.385235 2.84611e-07 Final line search alpha, max atom move = 1 2.84611e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59836 | 0.59836 | 0.59836 | 0.0 | 79.44 Neigh | 0.035296 | 0.035296 | 0.035296 | 0.0 | 4.69 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 5.74 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.06 Other | | 0.07572 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 607393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607393 -516.02705 -516.02705 -80.437423 420.29278 -384.11093 -277.49412 -516.02705 0 607400 -516.0273 -516.0273 16.328718 30.602178 59.119713 -40.735738 -516.0273 0 607500 -516.0274 -516.0274 2.3160577 7.2486217 6.2981988 -6.5986472 -516.0274 0 607600 -516.0274 -516.0274 0.70476553 1.3432561 1.3379049 -0.56686445 -516.0274 0 607700 -516.0274 -516.0274 0.45062472 -0.41370858 -0.049813833 1.8153966 -516.0274 0 607800 -516.0274 -516.0274 0.28950027 0.25849519 0.35969578 0.25030984 -516.0274 0 607900 -516.0274 -516.0274 -0.012918499 -0.012985489 -0.0069072657 -0.018862741 -516.0274 0 607912 -516.0274 -516.0274 -0.0095552923 0.017587766 -0.018406307 -0.027847336 -516.0274 0 Loop time of 0.933261 on 1 procs for 519 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 = -516.027051401 -516.027400176 -516.027400176 Force two-norm initial, final = 0.506176 3.38568e-05 Force max component initial, final = 0.332112 2.20057e-05 Final line search alpha, max atom move = 1 2.20057e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75959 | 0.75959 | 0.75959 | 0.0 | 81.39 Neigh | 0.061004 | 0.061004 | 0.061004 | 0.0 | 6.54 Comm | 0.015917 | 0.015917 | 0.015917 | 0.0 | 1.71 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.06 Other | | 0.0961 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 607912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607912 -516.01869 -516.01869 46.994947 406.22955 -356.67152 91.426804 -516.01869 0 608000 -516.01879 -516.01879 1.7509976 -0.077600664 2.3574925 2.9731009 -516.01879 0 608100 -516.01879 -516.01879 -0.69545941 -0.074791054 -1.7695841 -0.24200307 -516.01879 0 608200 -516.01879 -516.01879 -0.3614026 -0.12658288 -0.6645549 -0.29307001 -516.01879 0 608300 -516.01879 -516.01879 -0.0014721095 -0.00074961132 0.023602342 -0.027269059 -516.01879 0 608400 -516.01879 -516.01879 0.00072055523 0.00052422445 0.0005831145 0.0010543267 -516.01879 0 608429 -516.01879 -516.01879 0.00068554767 0.00020225246 0.00099946926 0.00085492128 -516.01879 0 Loop time of 0.72456 on 1 procs for 517 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 = -516.018688133 -516.018794264 -516.018794264 Force two-norm initial, final = 0.434816 1.05381e-06 Force max component initial, final = 0.320979 7.89892e-07 Final line search alpha, max atom move = 1 7.89892e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63645 | 0.63645 | 0.63645 | 0.0 | 87.84 Neigh | 0.0074365 | 0.0074365 | 0.0074365 | 0.0 | 1.03 Comm | 0.015161 | 0.015161 | 0.015161 | 0.0 | 2.09 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.08 Other | | 0.06485 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 608429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608429 -515.97208 -515.97208 162.97517 328.40423 -309.79717 470.31844 -515.97208 0 608500 -515.9732 -515.9732 18.246332 3.3619908 33.265599 18.111407 -515.9732 0 608600 -515.97322 -515.97322 -0.56090567 -0.22747224 -0.34191973 -1.113325 -515.97322 0 608700 -515.97322 -515.97322 -0.22141848 -0.79773705 0.054725542 0.078756081 -515.97322 0 608800 -515.97322 -515.97322 -0.24240861 -0.16726027 0.33231005 -0.89227562 -515.97322 0 608900 -515.97322 -515.97322 -0.022731141 -0.018096545 -0.063355053 0.013258176 -515.97322 0 608974 -515.97322 -515.97322 -0.010899885 0.017087774 -0.044504292 -0.0052831361 -515.97322 0 Loop time of 0.608511 on 1 procs for 545 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.972082872 -515.973219491 -515.973219491 Force two-norm initial, final = 0.541978 5.35919e-05 Force max component initial, final = 0.371629 3.51754e-05 Final line search alpha, max atom move = 1 3.51754e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51384 | 0.51384 | 0.51384 | 0.0 | 84.44 Neigh | 0.020683 | 0.020683 | 0.020683 | 0.0 | 3.40 Comm | 0.017627 | 0.017627 | 0.017627 | 0.0 | 2.90 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.10 Other | | 0.05566 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 608974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608974 -515.88901 -515.88901 322.58064 250.67728 -233.96324 951.02788 -515.88901 0 609000 -515.89251 -515.89251 -27.122607 -20.457812 -31.994892 -28.915117 -515.89251 0 609100 -515.8928 -515.8928 -2.0440774 -0.6575145 -2.70971 -2.7650077 -515.8928 0 609200 -515.8928 -515.8928 0.54554838 0.59739479 0.22221596 0.81703441 -515.8928 0 609300 -515.8928 -515.8928 -0.054185908 -0.063092603 -0.05404963 -0.045415492 -515.8928 0 609377 -515.8928 -515.8928 0.00030745327 -0.0028877733 -5.7888983e-05 0.0038680221 -515.8928 0 Loop time of 0.743541 on 1 procs for 403 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 = -515.889005405 -515.892796175 -515.892796175 Force two-norm initial, final = 0.855971 5.01868e-06 Force max component initial, final = 0.751558 3.05645e-06 Final line search alpha, max atom move = 1 3.05645e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63639 | 0.63639 | 0.63639 | 0.0 | 85.59 Neigh | 0.024637 | 0.024637 | 0.024637 | 0.0 | 3.31 Comm | 0.013677 | 0.013677 | 0.013677 | 0.0 | 1.84 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.06 Other | | 0.06833 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 609377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609377 -515.77854 -515.77854 499.16889 183.40614 -133.7257 1447.8262 -515.77854 0 609400 -515.78527 -515.78527 -286.98012 -141.8117 -497.73742 -221.39125 -515.78527 0 609500 -515.78613 -515.78613 -4.8883845 0.99250625 -7.8977005 -7.7599593 -515.78613 0 609600 -515.78614 -515.78614 0.51915835 0.55389945 0.37729981 0.62627579 -515.78614 0 609700 -515.78614 -515.78614 0.047684759 0.13863649 0.11039154 -0.10597376 -515.78614 0 609800 -515.78614 -515.78614 -0.00082461588 -0.0017254618 -0.0014776285 0.00072924271 -515.78614 0 609822 -515.78614 -515.78614 0.0021174236 0.0020664944 0.0024200719 0.0018657044 -515.78614 0 Loop time of 0.943507 on 1 procs for 445 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 = -515.778539918 -515.786136499 -515.786136499 Force two-norm initial, final = 1.23544 2.92026e-06 Force max component initial, final = 1.14443 1.91371e-06 Final line search alpha, max atom move = 1 1.91371e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78481 | 0.78481 | 0.78481 | 0.0 | 83.18 Neigh | 0.049214 | 0.049214 | 0.049214 | 0.0 | 5.22 Comm | 0.026654 | 0.026654 | 0.026654 | 0.0 | 2.83 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.05 Other | | 0.08228 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 609822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609822 -515.65464 -515.65464 597.30383 79.036372 -65.735226 1778.6103 -515.65464 0 609900 -515.66515 -515.66515 111.02826 93.461249 194.58292 45.040609 -515.66515 0 610000 -515.66527 -515.66527 -1.4196174 -6.450609 -1.6344512 3.8262078 -515.66527 0 610100 -515.66527 -515.66527 1.727031 0.23958985 2.0237469 2.9177562 -515.66527 0 610200 -515.66527 -515.66527 0.56571605 0.31878236 0.12636253 1.2520033 -515.66527 0 610300 -515.66527 -515.66527 -0.042308188 -0.04833733 -0.059802648 -0.018784584 -515.66527 0 610324 -515.66527 -515.66527 -0.013667503 0.029495906 -0.020091033 -0.050407382 -515.66527 0 Loop time of 0.684671 on 1 procs for 502 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 = -515.654637754 -515.665273451 -515.665273451 Force two-norm initial, final = 1.49652 4.93967e-05 Force max component initial, final = 1.40641 3.98535e-05 Final line search alpha, max atom move = 1 3.98535e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52983 | 0.52983 | 0.52983 | 0.0 | 77.39 Neigh | 0.074407 | 0.074407 | 0.074407 | 0.0 | 10.87 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 2.21 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.07 Other | | 0.06476 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 80 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 : 610324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610324 -515.52808 -515.52808 609.92203 -23.697116 -34.883924 1888.3471 -515.52808 0 610400 -515.53925 -515.53925 -88.506416 -97.043524 -89.412084 -79.063638 -515.53925 0 610500 -515.53941 -515.53941 -11.905683 -4.9765179 -6.8594498 -23.881081 -515.53941 0 610600 -515.53941 -515.53941 1.9069356 -1.628629 4.6386004 2.7108353 -515.53941 0 610700 -515.53941 -515.53941 -0.27393651 -0.55617343 0.59879178 -0.86442786 -515.53941 0 610800 -515.53941 -515.53941 -0.0088561937 -0.012596121 -0.0038598412 -0.010112619 -515.53941 0 610900 -515.53941 -515.53941 -0.00027286602 -0.00065639266 0.00034009666 -0.00050230205 -515.53941 0 611000 -515.53941 -515.53941 -2.1171051e-05 -2.9387362e-05 -7.0889888e-05 3.6764096e-05 -515.53941 0 611024 -515.53941 -515.53941 -4.9721596e-05 -5.2089238e-05 -6.6446909e-05 -3.062864e-05 -515.53941 0 Loop time of 0.738682 on 1 procs for 700 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.52807593 -515.539409618 -515.539409618 Force two-norm initial, final = 1.5856 9.09703e-08 Force max component initial, final = 1.49385 5.25872e-08 Final line search alpha, max atom move = 1 5.25872e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61203 | 0.61203 | 0.61203 | 0.0 | 82.85 Neigh | 0.041924 | 0.041924 | 0.041924 | 0.0 | 5.68 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 2.95 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Other | | 0.06205 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 611024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611024 -515.40565 -515.40565 638.87202 -43.501189 27.167839 1932.9494 -515.40565 0 611100 -515.41695 -515.41695 6.6408463 64.986373 -16.094236 -28.969598 -515.41695 0 611200 -515.41716 -515.41716 15.683005 1.4879442 22.389838 23.171232 -515.41716 0 611300 -515.41716 -515.41716 -1.0344215 -0.30586436 -0.89213511 -1.9052651 -515.41716 0 611400 -515.41716 -515.41716 3.6177061 1.6788034 5.0055337 4.1687812 -515.41716 0 611500 -515.41716 -515.41716 1.4362754 0.093939983 1.6542166 2.5606698 -515.41716 0 611600 -515.41716 -515.41716 0.14342164 0.066417648 0.15870337 0.20514389 -515.41716 0 611700 -515.41716 -515.41716 0.12541105 0.15130916 0.17464667 0.050277309 -515.41716 0 611799 -515.41716 -515.41716 -0.022396648 -0.22383839 0.12726041 0.029388035 -515.41716 0 Loop time of 1.56155 on 1 procs for 775 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 = -515.405654096 -515.417159742 -515.417159742 Force two-norm initial, final = 1.61988 0.000207615 Force max component initial, final = 1.5298 0.000177261 Final line search alpha, max atom move = 1 0.000177261 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2657 | 1.2657 | 1.2657 | 0.0 | 81.05 Neigh | 0.07576 | 0.07576 | 0.07576 | 0.0 | 4.85 Comm | 0.057747 | 0.057747 | 0.057747 | 0.0 | 3.70 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.05 Other | | 0.1615 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 611799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611799 -515.29474 -515.29474 607.3526 -82.259754 57.282998 1847.0346 -515.29474 0 611800 -515.29523 -515.29523 -476.77113 -600.32032 -543.00515 -286.9879 -515.29523 0 611900 -515.30498 -515.30498 -2.3971303 0.21128173 8.5312439 -15.933916 -515.30498 0 612000 -515.30503 -515.30503 -0.67032592 -0.44334109 -0.57450946 -0.99312719 -515.30503 0 612100 -515.30503 -515.30503 -0.26572554 -0.4463548 -0.26473117 -0.086090643 -515.30503 0 612200 -515.30503 -515.30503 -0.050564253 -0.016645793 -0.14992524 0.014878279 -515.30503 0 612300 -515.30503 -515.30503 -0.0015120229 -0.0035095114 0.002769401 -0.0037959583 -515.30503 0 612400 -515.30503 -515.30503 -0.0033216518 -0.0076299257 -0.0023855637 5.0533988e-05 -515.30503 0 612500 -515.30503 -515.30503 -7.6962227e-05 -0.00029217483 -4.6186236e-05 0.00010747438 -515.30503 0 612600 -515.30503 -515.30503 8.2376832e-08 7.8175755e-07 8.5886482e-08 -6.2051353e-07 -515.30503 0 612641 -515.30503 -515.30503 2.1743684e-08 2.1584542e-08 2.1239599e-08 2.2406912e-08 -515.30503 0 Loop time of 1.42864 on 1 procs for 842 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 = -515.294739811 -515.305029551 -515.305029551 Force two-norm initial, final = 1.54726 3.12705e-11 Force max component initial, final = 1.4625 1.77407e-11 Final line search alpha, max atom move = 1 1.77407e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2284 | 1.2284 | 1.2284 | 0.0 | 85.98 Neigh | 0.030523 | 0.030523 | 0.030523 | 0.0 | 2.14 Comm | 0.023989 | 0.023989 | 0.023989 | 0.0 | 1.68 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.06 Other | | 0.1447 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 612641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612641 -515.28535 -515.28535 43.33237 1.7199981 -114.50376 242.78087 -515.28535 0 612700 -515.28555 -515.28555 4.1436421 -8.7165505 6.1524003 14.995077 -515.28555 0 612800 -515.28556 -515.28556 -0.52534131 -0.35744918 -0.18532814 -1.0332466 -515.28556 0 612900 -515.28556 -515.28556 -0.26376332 -0.4279169 -0.21536502 -0.14800803 -515.28556 0 613000 -515.28556 -515.28556 -0.59548143 -0.94507009 -0.54465629 -0.2967179 -515.28556 0 613100 -515.28556 -515.28556 -0.00045982521 -0.00055590541 -0.00099526601 0.00017169579 -515.28556 0 613200 -515.28556 -515.28556 -3.2553177e-06 2.3200879e-06 -6.8803783e-06 -5.2056627e-06 -515.28556 0 Loop time of 1.18465 on 1 procs for 559 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 = -515.285353568 -515.285555842 -515.285555842 Force two-norm initial, final = 0.223002 1.19447e-08 Force max component initial, final = 0.192324 5.45089e-09 Final line search alpha, max atom move = 1 5.45089e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 86.09 Neigh | 0.012181 | 0.012181 | 0.012181 | 0.0 | 1.03 Comm | 0.043348 | 0.043348 | 0.043348 | 0.0 | 3.66 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.05 Other | | 0.1085 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 613200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613200 -515.17566 -515.17566 535.20888 -139.0214 50.247322 1694.4007 -515.17566 0 613300 -515.18416 -515.18416 -15.653631 -17.088751 -21.199942 -8.6721998 -515.18416 0 613400 -515.18421 -515.18421 -3.7870853 -2.7178938 -3.4111901 -5.232172 -515.18421 0 613500 -515.18421 -515.18421 0.13208182 0.24446464 -0.18729368 0.33907449 -515.18421 0 613600 -515.18421 -515.18421 -0.1167782 -0.058072914 -0.31810547 0.025843785 -515.18421 0 613641 -515.18421 -515.18421 0.050539036 -0.021231379 0.077827081 0.095021406 -515.18421 0 Loop time of 0.704193 on 1 procs for 441 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 = -515.175663912 -515.184210347 -515.184210347 Force two-norm initial, final = 1.42068 9.9391e-05 Force max component initial, final = 1.34231 7.52714e-05 Final line search alpha, max atom move = 1 7.52714e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56289 | 0.56289 | 0.56289 | 0.0 | 79.93 Neigh | 0.062788 | 0.062788 | 0.062788 | 0.0 | 8.92 Comm | 0.038453 | 0.038453 | 0.038453 | 0.0 | 5.46 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.06 Other | | 0.03953 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 97 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613641 -515.09009 -515.09009 453.28946 -123.75965 9.9130924 1473.7149 -515.09009 0 613700 -515.09635 -515.09635 72.146174 42.004943 121.83684 52.596738 -515.09635 0 613800 -515.09652 -515.09652 -2.0925051 4.8128169 -9.8502926 -1.2400397 -515.09652 0 613900 -515.09652 -515.09652 0.13623533 -0.0093158736 -0.72518888 1.1432107 -515.09652 0 614000 -515.09652 -515.09652 0.076870197 -0.60392494 0.35821293 0.4763226 -515.09652 0 614002 -515.09652 -515.09652 -0.042142639 -0.018796488 -0.15769905 0.050067619 -515.09652 0 Loop time of 0.523473 on 1 procs for 361 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 = -515.090088676 -515.0965215 -515.0965215 Force two-norm initial, final = 1.23458 0.000167896 Force max component initial, final = 1.16798 0.000125025 Final line search alpha, max atom move = 1 0.000125025 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41243 | 0.41243 | 0.41243 | 0.0 | 78.79 Neigh | 0.037544 | 0.037544 | 0.037544 | 0.0 | 7.17 Comm | 0.012066 | 0.012066 | 0.012066 | 0.0 | 2.30 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.06 Other | | 0.06104 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614002 -515.01834 -515.01834 395.86267 -85.889335 19.970187 1253.5072 -515.01834 0 614100 -515.023 -515.023 -2.8011668 -0.98081379 -3.1404662 -4.2822205 -515.023 0 614200 -515.02302 -515.02302 0.47120302 2.5229172 -3.7750392 2.665731 -515.02302 0 614300 -515.02302 -515.02302 0.17404677 -0.090209763 -0.17587888 0.78822896 -515.02302 0 614400 -515.02302 -515.02302 -0.0003037291 -0.00042651299 -0.00035333885 -0.00013133547 -515.02302 0 614500 -515.02302 -515.02302 2.4861469e-06 1.6457637e-06 1.016607e-06 4.79607e-06 -515.02302 0 614552 -515.02302 -515.02302 1.3195231e-09 -3.0061723e-08 5.6894043e-09 2.8330888e-08 -515.02302 0 Loop time of 1.3041 on 1 procs for 550 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 = -515.018341818 -515.023015815 -515.023015815 Force two-norm initial, final = 1.04855 8.57618e-11 Force max component initial, final = 0.993814 2.38428e-11 Final line search alpha, max atom move = 1 2.38428e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0479 | 1.0479 | 1.0479 | 0.0 | 80.35 Neigh | 0.075199 | 0.075199 | 0.075199 | 0.0 | 5.77 Comm | 0.035643 | 0.035643 | 0.035643 | 0.0 | 2.73 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.05 Other | | 0.1446 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 614552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614552 -514.96102 -514.96102 340.75455 -33.454616 29.996511 1025.7217 -514.96102 0 614600 -514.96408 -514.96408 -9.1716046 -25.83748 -0.81524004 -0.86209404 -514.96408 0 614700 -514.96418 -514.96418 -0.13960466 0.14336837 0.52923401 -1.0914164 -514.96418 0 614800 -514.96418 -514.96418 0.10837876 2.2862253 -0.41229924 -1.5487897 -514.96418 0 614900 -514.96418 -514.96418 0.011210075 0.0089727332 0.022653764 0.0020037288 -514.96418 0 614936 -514.96418 -514.96418 0.00023211538 0.00033711209 3.009187e-05 0.00032914219 -514.96418 0 Loop time of 0.955868 on 1 procs for 384 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 = -514.961021328 -514.964181307 -514.964181307 Force two-norm initial, final = 0.856479 1.99831e-06 Force max component initial, final = 0.813482 4.43102e-07 Final line search alpha, max atom move = 1 4.43102e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76362 | 0.76362 | 0.76362 | 0.0 | 79.89 Neigh | 0.070588 | 0.070588 | 0.070588 | 0.0 | 7.38 Comm | 0.064581 | 0.064581 | 0.064581 | 0.0 | 6.76 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.05 Other | | 0.05655 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 614936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614936 -514.91835 -514.91835 289.83071 32.395008 38.45649 798.64064 -514.91835 0 615000 -514.92024 -514.92024 -14.369289 -13.368137 -32.486482 2.7467511 -514.92024 0 615100 -514.92029 -514.92029 -5.4185734 -6.7682077 -5.2735251 -4.2139875 -514.92029 0 615200 -514.92029 -514.92029 -0.64557505 1.2776976 -1.6091828 -1.60524 -514.92029 0 615300 -514.92029 -514.92029 -0.0018572403 0.023104756 0.0078669872 -0.036543464 -514.92029 0 615302 -514.92029 -514.92029 -0.030301909 -0.029040638 -0.03313698 -0.02872811 -514.92029 0 Loop time of 0.395741 on 1 procs for 366 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 = -514.918352409 -514.920294464 -514.920294464 Force two-norm initial, final = 0.667242 4.21077e-05 Force max component initial, final = 0.633566 2.62939e-05 Final line search alpha, max atom move = 1 2.62939e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32843 | 0.32843 | 0.32843 | 0.0 | 82.99 Neigh | 0.026671 | 0.026671 | 0.026671 | 0.0 | 6.74 Comm | 0.011117 | 0.011117 | 0.011117 | 0.0 | 2.81 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.09 Other | | 0.0291 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 615302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615302 -514.89059 -514.89059 246.07571 112.90381 46.909695 578.41362 -514.89059 0 615400 -514.89163 -514.89163 0.57589911 6.1594813 3.9011178 -8.3329018 -514.89163 0 615500 -514.89163 -514.89163 0.10050267 0.1193357 0.28542853 -0.10325624 -514.89163 0 615600 -514.89163 -514.89163 0.12987873 0.012501966 0.18043336 0.19670087 -514.89163 0 615700 -514.89163 -514.89163 0.060566991 -0.15502856 0.19754692 0.13918261 -514.89163 0 615800 -514.89163 -514.89163 0.0013109535 0.002380147 0.0029657768 -0.0014130633 -514.89163 0 615900 -514.89163 -514.89163 0.00017471102 0.00019013791 -2.7215191e-05 0.00036121035 -514.89163 0 615942 -514.89163 -514.89163 0.00012663061 9.887591e-05 0.00017012428 0.00011089164 -514.89163 0 Loop time of 0.674364 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.890592974 -514.891629235 -514.891629235 Force two-norm initial, final = 0.491808 2.39973e-07 Force max component initial, final = 0.458969 1.3502e-07 Final line search alpha, max atom move = 1 1.3502e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57708 | 0.57708 | 0.57708 | 0.0 | 85.57 Neigh | 0.01872 | 0.01872 | 0.01872 | 0.0 | 2.78 Comm | 0.01893 | 0.01893 | 0.01893 | 0.0 | 2.81 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.10 Other | | 0.05885 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 615942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615942 -514.87645 -514.87645 114.3438 -11.432014 54.935518 299.5279 -514.87645 0 616000 -514.87673 -514.87673 3.6518817 36.358767 3.8293393 -29.232461 -514.87673 0 616100 -514.87674 -514.87674 0.41347381 0.83337415 -0.26839501 0.6754423 -514.87674 0 616162 -514.87674 -514.87674 -0.051644083 -0.026975299 -0.074321539 -0.053635412 -514.87674 0 Loop time of 0.243752 on 1 procs for 220 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.876454038 -514.876737179 -514.876737179 Force two-norm initial, final = 0.25371 0.00010749 Force max component initial, final = 0.237721 5.89899e-05 Final line search alpha, max atom move = 1 5.89899e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19445 | 0.19445 | 0.19445 | 0.0 | 79.77 Neigh | 0.021869 | 0.021869 | 0.021869 | 0.0 | 8.97 Comm | 0.0075383 | 0.0075383 | 0.0075383 | 0.0 | 3.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.08 Other | | 0.01965 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 616162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616162 -514.87374 -514.87374 34.83297 12.396982 25.010341 67.091586 -514.87374 0 616200 -514.87376 -514.87376 1.5374144 2.979207 0.78409685 0.84893935 -514.87376 0 616300 -514.87376 -514.87376 -0.12070402 -0.30381293 -0.016609303 -0.041689819 -514.87376 0 616400 -514.87376 -514.87376 0.062042591 -0.0024994117 0.11187106 0.076756124 -514.87376 0 616459 -514.87376 -514.87376 -0.029034184 -0.077729587 0.042064325 -0.051437289 -514.87376 0 Loop time of 0.455382 on 1 procs for 297 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 = -514.873743357 -514.873757933 -514.873757933 Force two-norm initial, final = 0.0601711 8.34088e-05 Force max component initial, final = 0.0532525 6.16978e-05 Final line search alpha, max atom move = 1 6.16978e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42177 | 0.42177 | 0.42177 | 0.0 | 92.62 Neigh | 0.0030539 | 0.0030539 | 0.0030539 | 0.0 | 0.67 Comm | 0.0074019 | 0.0074019 | 0.0074019 | 0.0 | 1.63 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.06 Other | | 0.02281 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 616459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616459 -514.88261 -514.88261 -85.037965 13.666824 -78.620315 -190.1604 -514.88261 0 616500 -514.88272 -514.88272 2.1458417 1.9985989 1.170062 3.2688642 -514.88272 0 616600 -514.88272 -514.88272 -0.097476112 0.73278863 -0.86448263 -0.16073433 -514.88272 0 616700 -514.88272 -514.88272 0.0016736757 0.01590649 0.0054812372 -0.0163667 -514.88272 0 616800 -514.88272 -514.88272 0.00019958173 -0.0013447244 0.00027015738 0.0016733122 -514.88272 0 616900 -514.88272 -514.88272 2.2536245e-06 -4.5019031e-06 -5.0201889e-06 1.6282966e-05 -514.88272 0 617000 -514.88272 -514.88272 5.2391597e-08 1.6426463e-07 -5.0223438e-08 4.3133602e-08 -514.88272 0 617040 -514.88272 -514.88272 8.1380308e-10 -2.5939924e-10 2.0286313e-09 6.7217721e-10 -514.88272 0 Loop time of 0.555466 on 1 procs for 581 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.882605674 -514.882722913 -514.882722913 Force two-norm initial, final = 0.17064 7.24659e-12 Force max component initial, final = 0.15094 1.91883e-12 Final line search alpha, max atom move = 1 1.91883e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48723 | 0.48723 | 0.48723 | 0.0 | 87.72 Neigh | 0.0061138 | 0.0061138 | 0.0061138 | 0.0 | 1.10 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 2.68 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.10 Other | | 0.04654 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 617040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617040 -514.90355 -514.90355 -178.69013 -40.655528 -71.088781 -424.32609 -514.90355 0 617100 -514.90413 -514.90413 3.8026052 -4.9383686 -10.330504 26.676688 -514.90413 0 617200 -514.90415 -514.90415 0.53481172 -6.5871062 1.8421951 6.3493463 -514.90415 0 617300 -514.90415 -514.90415 0.25833459 -0.4387673 0.38670944 0.82706162 -514.90415 0 617400 -514.90415 -514.90415 -0.0067388262 0.002165442 -0.027099134 0.0047172133 -514.90415 0 617500 -514.90415 -514.90415 -3.8378248e-05 0.0011076714 -0.0014577762 0.00023497007 -514.90415 0 617600 -514.90415 -514.90415 1.2590345e-08 -9.5855917e-08 -1.5830507e-07 2.9193203e-07 -514.90415 0 617653 -514.90415 -514.90415 -1.5450492e-08 -2.5877355e-11 -3.3049828e-08 -1.3275769e-08 -514.90415 0 Loop time of 0.903581 on 1 procs for 613 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 = -514.903553607 -514.904148766 -514.904148766 Force two-norm initial, final = 0.359711 6.89866e-11 Force max component initial, final = 0.336786 2.6228e-11 Final line search alpha, max atom move = 1 2.6228e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63556 | 0.63556 | 0.63556 | 0.0 | 70.34 Neigh | 0.15007 | 0.15007 | 0.15007 | 0.0 | 16.61 Comm | 0.036128 | 0.036128 | 0.036128 | 0.0 | 4.00 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.07 Other | | 0.08107 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617653 -514.93923 -514.93923 -255.94183 -59.006679 -62.865544 -645.95328 -514.93923 0 617700 -514.94055 -514.94055 -16.132659 -40.109459 8.1991582 -16.487676 -514.94055 0 617800 -514.94063 -514.94063 4.3451538 -1.8004783 4.8737864 9.9621534 -514.94063 0 617900 -514.94063 -514.94063 0.5420054 1.2002412 0.80277922 -0.37700424 -514.94063 0 618000 -514.94063 -514.94063 -0.62299243 -1.0123073 0.077929028 -0.93459901 -514.94063 0 618084 -514.94063 -514.94063 -0.032898036 -0.019018272 -0.050001806 -0.029674031 -514.94063 0 Loop time of 0.612624 on 1 procs for 431 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 = -514.939228195 -514.940628424 -514.940628424 Force two-norm initial, final = 0.543224 5.39035e-05 Force max component initial, final = 0.512613 3.96721e-05 Final line search alpha, max atom move = 1 3.96721e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45066 | 0.45066 | 0.45066 | 0.0 | 73.56 Neigh | 0.072064 | 0.072064 | 0.072064 | 0.0 | 11.76 Comm | 0.016013 | 0.016013 | 0.016013 | 0.0 | 2.61 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.07 Other | | 0.07335 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 618084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618084 -514.9899 -514.9899 -292.48239 11.166652 -54.445807 -834.16801 -514.9899 0 618100 -514.99197 -514.99197 -36.356091 -152.70923 78.366778 -34.72582 -514.99197 0 618200 -514.99228 -514.99228 -0.91780357 -1.5976555 -0.78717131 -0.36858385 -514.99228 0 618300 -514.99228 -514.99228 0.71355493 0.71492169 0.37969967 1.0460434 -514.99228 0 618400 -514.99228 -514.99228 0.2859717 0.18214886 -0.079680855 0.75544711 -514.99228 0 618500 -514.99228 -514.99228 0.11302725 0.14533811 0.1014947 0.092248946 -514.99228 0 618600 -514.99228 -514.99228 2.9480915e-05 0.00019080007 0.00023357885 -0.00033593618 -514.99228 0 618700 -514.99228 -514.99228 6.5234772e-06 5.9930774e-05 -3.9685461e-05 -6.748813e-07 -514.99228 0 618800 -514.99228 -514.99228 3.8675204e-09 -3.2925486e-08 -1.6226699e-08 6.0754746e-08 -514.99228 0 618900 -514.99228 -514.99228 -8.144095e-09 -7.7424058e-09 -9.4809417e-09 -7.2089375e-09 -514.99228 0 618924 -514.99228 -514.99228 3.3142415e-09 8.0166687e-09 1.6742971e-09 2.5175867e-10 -514.99228 0 Loop time of 1.24465 on 1 procs for 840 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 = -514.989900657 -514.992279079 -514.992279079 Force two-norm initial, final = 0.697856 9.09406e-12 Force max component initial, final = 0.661832 6.35866e-12 Final line search alpha, max atom move = 1 6.35866e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0837 | 1.0837 | 1.0837 | 0.0 | 87.07 Neigh | 0.023763 | 0.023763 | 0.023763 | 0.0 | 1.91 Comm | 0.025772 | 0.025772 | 0.025772 | 0.0 | 2.07 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.07 Other | | 0.1103 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 618924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618924 -515.05525 -515.05525 -331.8066 67.51684 -45.474282 -1017.4624 -515.05525 0 619000 -515.05877 -515.05877 3.4250659 58.431019 -47.539266 -0.6165556 -515.05877 0 619100 -515.05886 -515.05886 1.5534478 4.6326605 0.58492086 -0.55723792 -515.05886 0 619200 -515.05886 -515.05886 2.3410693 2.335196 2.5146941 2.1733177 -515.05886 0 619300 -515.05886 -515.05886 0.043634052 0.08799505 -0.021278775 0.064185881 -515.05886 0 619400 -515.05886 -515.05886 0.028600337 0.05056997 -0.016319753 0.051550794 -515.05886 0 619438 -515.05886 -515.05886 0.032804851 0.052192223 0.024425322 0.021797007 -515.05886 0 Loop time of 0.596863 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.055250155 -515.058861909 -515.058861909 Force two-norm initial, final = 0.85256 5.92185e-05 Force max component initial, final = 0.807049 4.13842e-05 Final line search alpha, max atom move = 1 4.13842e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48849 | 0.48849 | 0.48849 | 0.0 | 81.84 Neigh | 0.039557 | 0.039557 | 0.039557 | 0.0 | 6.63 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 2.98 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.10 Other | | 0.05036 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 619438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619438 -515.13496 -515.13496 -380.12861 106.42033 -35.222917 -1211.5833 -515.13496 0 619500 -515.13983 -515.13983 -20.678515 -71.287105 -56.676066 65.927626 -515.13983 0 619600 -515.14003 -515.14003 6.4262165 2.1384924 7.5492247 9.5909325 -515.14003 0 619700 -515.14003 -515.14003 -0.465275 -0.86884303 1.5282354 -2.0552174 -515.14003 0 619800 -515.14003 -515.14003 -0.19223115 -0.08740622 -0.10589016 -0.38339706 -515.14003 0 619836 -515.14003 -515.14003 -0.0032248898 -0.00045177738 -0.0038672701 -0.0053556218 -515.14003 0 Loop time of 0.62173 on 1 procs for 398 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 = -515.134964604 -515.140029356 -515.140029356 Force two-norm initial, final = 1.01564 2.59959e-05 Force max component initial, final = 0.960737 5.63517e-06 Final line search alpha, max atom move = 1 5.63517e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49848 | 0.49848 | 0.49848 | 0.0 | 80.18 Neigh | 0.052789 | 0.052789 | 0.052789 | 0.0 | 8.49 Comm | 0.015423 | 0.015423 | 0.015423 | 0.0 | 2.48 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.07 Other | | 0.05452 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 619836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619836 -515.22823 -515.22823 -467.44996 110.86136 -43.282581 -1469.9286 -515.22823 0 619900 -515.23498 -515.23498 -24.600643 -34.59816 -24.318878 -14.884893 -515.23498 0 620000 -515.2352 -515.2352 0.18786098 1.8041707 -1.7727089 0.53212111 -515.2352 0 620100 -515.2352 -515.2352 -0.31493651 -1.7372254 0.27436003 0.51805583 -515.2352 0 620200 -515.2352 -515.2352 0.070068856 0.08404749 0.070669463 0.055489615 -515.2352 0 620300 -515.2352 -515.2352 0.0003166971 0.0032523879 -0.0017170927 -0.00058520383 -515.2352 0 620400 -515.2352 -515.2352 8.7637978e-07 7.3508738e-07 6.361034e-07 1.2579486e-06 -515.2352 0 620500 -515.2352 -515.2352 1.6696668e-08 2.428863e-07 1.2418881e-07 -3.1698511e-07 -515.2352 0 620573 -515.2352 -515.2352 2.7295402e-09 4.3251954e-09 6.8067693e-09 -2.943344e-09 -515.2352 0 Loop time of 0.812012 on 1 procs for 737 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.228227507 -515.235202076 -515.235202076 Force two-norm initial, final = 1.22634 9.19302e-12 Force max component initial, final = 1.1652 5.39383e-12 Final line search alpha, max atom move = 1 5.39383e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69006 | 0.69006 | 0.69006 | 0.0 | 84.98 Neigh | 0.028607 | 0.028607 | 0.028607 | 0.0 | 3.52 Comm | 0.022939 | 0.022939 | 0.022939 | 0.0 | 2.82 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.06948 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 620573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620573 -515.33444 -515.33444 -553.99579 98.349617 -61.749633 -1698.5873 -515.33444 0 620600 -515.34283 -515.34283 66.081653 252.37275 56.241903 -110.3697 -515.34283 0 620700 -515.34352 -515.34352 -31.628364 -22.63061 -50.27192 -21.982562 -515.34352 0 620800 -515.34354 -515.34354 -0.52353736 -1.6305435 -0.16385777 0.22378923 -515.34354 0 620900 -515.34354 -515.34354 -0.89793907 -1.8590462 -0.42914206 -0.40562891 -515.34354 0 621000 -515.34354 -515.34354 0.045896921 -0.0043567096 0.12258441 0.019463063 -515.34354 0 621100 -515.34354 -515.34354 0.004184493 0.0073761601 -0.005918256 0.011095575 -515.34354 0 621200 -515.34354 -515.34354 0.0001147613 -0.00038916902 0.00080659989 -7.3146971e-05 -515.34354 0 621300 -515.34354 -515.34354 1.1766897e-06 1.9650289e-06 5.6532264e-07 9.9971745e-07 -515.34354 0 621400 -515.34354 -515.34354 2.2968396e-09 2.4124522e-09 8.9658577e-09 -4.4877911e-09 -515.34354 0 621416 -515.34354 -515.34354 7.3211293e-09 9.1100504e-09 1.07779e-08 2.0754375e-09 -515.34354 0 Loop time of 1.08985 on 1 procs for 843 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 = -515.334443318 -515.343542133 -515.343542133 Force two-norm initial, final = 1.41279 1.65552e-11 Force max component initial, final = 1.34593 8.53697e-12 Final line search alpha, max atom move = 1 8.53697e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91723 | 0.91723 | 0.91723 | 0.0 | 84.16 Neigh | 0.056916 | 0.056916 | 0.056916 | 0.0 | 5.22 Comm | 0.028948 | 0.028948 | 0.028948 | 0.0 | 2.66 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.09 Other | | 0.08564 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 621416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621416 -515.45278 -515.45278 -704.892 -23.605803 -57.540984 -2033.5292 -515.45278 0 621500 -515.46504 -515.46504 -12.85725 -11.226805 2.3996391 -29.744585 -515.46504 0 621600 -515.46539 -515.46539 -1.1784862 -12.67501 10.532423 -1.3928714 -515.46539 0 621700 -515.46539 -515.46539 -0.038860614 -2.3956632 -2.4556979 4.7347793 -515.46539 0 621800 -515.46539 -515.46539 -0.027794251 -0.17939284 -0.14912316 0.24513324 -515.46539 0 621900 -515.46539 -515.46539 0.062638876 0.059280115 0.090817328 0.037819186 -515.46539 0 622000 -515.46539 -515.46539 -0.003417148 -5.3780553e-05 -0.013529942 0.0033322786 -515.46539 0 622085 -515.46539 -515.46539 0.0017516336 0.0037081175 0.003099728 -0.0015529446 -515.46539 0 Loop time of 1.14833 on 1 procs for 669 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 = -515.452784891 -515.465394359 -515.465394359 Force two-norm initial, final = 1.67914 4.05064e-06 Force max component initial, final = 1.61062 2.93488e-06 Final line search alpha, max atom move = 1 2.93488e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88474 | 0.88474 | 0.88474 | 0.0 | 77.05 Neigh | 0.10296 | 0.10296 | 0.10296 | 0.0 | 8.97 Comm | 0.024045 | 0.024045 | 0.024045 | 0.0 | 2.09 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.07 Other | | 0.1356 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 107 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 : 622085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622085 -515.5869 -515.5869 -720.93586 -56.097831 -24.707408 -2082.0024 -515.5869 0 622100 -515.59833 -515.59833 18.058128 171.59383 52.602332 -170.02178 -515.59833 0 622200 -515.60029 -515.60029 10.662151 15.60856 5.0180741 11.359821 -515.60029 0 622300 -515.6003 -515.6003 8.6922738 20.207887 -1.5152326 7.3841669 -515.6003 0 622400 -515.60031 -515.60031 -1.7730677 -2.5658224 0.56587958 -3.3192603 -515.60031 0 622500 -515.60031 -515.60031 -0.0099592795 0.016942449 0.015443709 -0.062263997 -515.60031 0 622600 -515.60031 -515.60031 -0.00053821235 -0.00072657725 -0.00024271521 -0.00064534458 -515.60031 0 622628 -515.60031 -515.60031 -0.00256144 -0.00041922678 -0.0088274949 0.0015624018 -515.60031 0 Loop time of 0.774037 on 1 procs for 543 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 = -515.586897138 -515.600305332 -515.600305332 Force two-norm initial, final = 1.72255 7.15278e-06 Force max component initial, final = 1.64807 6.98398e-06 Final line search alpha, max atom move = 1 6.98398e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65376 | 0.65376 | 0.65376 | 0.0 | 84.46 Neigh | 0.048324 | 0.048324 | 0.048324 | 0.0 | 6.24 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 2.48 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.07 Other | | 0.05209 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622628 -515.72674 -515.72674 -694.86458 -91.128845 29.789929 -2023.2548 -515.72674 0 622700 -515.73936 -515.73936 -1.8859064 61.540811 -15.027748 -52.170782 -515.73936 0 622800 -515.73966 -515.73966 9.4999262 11.623253 8.0111943 8.8653316 -515.73966 0 622900 -515.73966 -515.73966 -0.54384228 -0.55797559 -0.54436895 -0.5291823 -515.73966 0 623000 -515.73966 -515.73966 0.21814643 0.19078333 0.15159383 0.31206214 -515.73966 0 623100 -515.73966 -515.73966 -0.0011252548 -0.0012625152 -0.00090878622 -0.001204463 -515.73966 0 623200 -515.73966 -515.73966 -1.1759221e-06 1.4262792e-05 -1.1340621e-05 -6.4499376e-06 -515.73966 0 623275 -515.73966 -515.73966 -2.2922467e-07 -3.1239244e-07 -2.5026036e-07 -1.2502122e-07 -515.73966 0 Loop time of 0.801245 on 1 procs for 647 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 = -515.726738282 -515.739659983 -515.739659983 Force two-norm initial, final = 1.67826 3.76539e-10 Force max component initial, final = 1.60068 2.46983e-10 Final line search alpha, max atom move = 1 2.46983e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67488 | 0.67488 | 0.67488 | 0.0 | 84.23 Neigh | 0.045851 | 0.045851 | 0.045851 | 0.0 | 5.72 Comm | 0.021008 | 0.021008 | 0.021008 | 0.0 | 2.62 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.08 Other | | 0.05877 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623275 -515.86266 -515.86266 -670.98169 -208.96304 65.979226 -1869.9613 -515.86266 0 623300 -515.87263 -515.87263 -2.9458883 111.13222 24.266354 -144.23624 -515.87263 0 623400 -515.87379 -515.87379 -4.9378381 -6.6024817 -4.1198259 -4.0912067 -515.87379 0 623500 -515.8738 -515.8738 1.2295497 0.0791387 4.7078463 -1.098336 -515.8738 0 623600 -515.8738 -515.8738 0.23779355 0.38935785 0.34643024 -0.022407428 -515.8738 0 623700 -515.8738 -515.8738 -0.072667053 -0.056962788 -0.086023716 -0.075014655 -515.8738 0 623765 -515.8738 -515.8738 0.0042775794 0.0066438193 -0.00052758773 0.0067165067 -515.8738 0 Loop time of 0.583183 on 1 procs for 490 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862660354 -515.873800096 -515.873800096 Force two-norm initial, final = 1.56189 9.01697e-06 Force max component initial, final = 1.47865 5.31177e-06 Final line search alpha, max atom move = 1 5.31177e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46992 | 0.46992 | 0.46992 | 0.0 | 80.58 Neigh | 0.045639 | 0.045639 | 0.045639 | 0.0 | 7.83 Comm | 0.018282 | 0.018282 | 0.018282 | 0.0 | 3.13 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.10 Other | | 0.04863 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 623765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623765 -515.98158 -515.98158 -550.7584 -272.78237 169.92528 -1549.4181 -515.98158 0 623800 -515.98877 -515.98877 -50.430243 -82.96299 -50.786834 -17.540905 -515.98877 0 623900 -515.98925 -515.98925 -1.9417719 -10.222921 -1.6668598 6.0644646 -515.98925 0 624000 -515.98925 -515.98925 -1.9912259 -0.43938145 -5.0693978 -0.46489857 -515.98925 0 624100 -515.98925 -515.98925 -1.6351222 1.0359366 -3.7670956 -2.1742077 -515.98925 0 624200 -515.98925 -515.98925 -0.0038038816 0.090017969 -0.010987851 -0.090441763 -515.98925 0 624300 -515.98925 -515.98925 -0.056631363 -0.083340679 -0.063876724 -0.022676685 -515.98925 0 624400 -515.98925 -515.98925 -0.00038345777 -0.0026134685 -0.0012028871 0.0026659823 -515.98925 0 624460 -515.98925 -515.98925 0.0048815102 0.0031324454 0.0051469117 0.0063651735 -515.98925 0 Loop time of 1.13176 on 1 procs for 695 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 = -515.981581948 -515.989251858 -515.989251858 Force two-norm initial, final = 1.31281 7.031e-06 Force max component initial, final = 1.22462 5.03161e-06 Final line search alpha, max atom move = 1 5.03161e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9784 | 0.9784 | 0.9784 | 0.0 | 86.45 Neigh | 0.045883 | 0.045883 | 0.045883 | 0.0 | 4.05 Comm | 0.023354 | 0.023354 | 0.023354 | 0.0 | 2.06 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.06 Other | | 0.08332 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 624460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624460 -516.06911 -516.06911 -394.19165 -357.30779 278.27147 -1103.5386 -516.06911 0 624500 -516.0728 -516.0728 -64.467975 -103.43301 42.166668 -132.13758 -516.0728 0 624600 -516.073 -516.073 -0.70770593 -0.40633049 -0.0087113435 -1.708076 -516.073 0 624700 -516.073 -516.073 0.48077615 1.1004313 -0.84718237 1.1890795 -516.073 0 624800 -516.073 -516.073 1.6663936 2.4942873 0.58969388 1.9151996 -516.073 0 624900 -516.073 -516.073 -0.031502646 -0.05715719 -0.014292655 -0.023058093 -516.073 0 625000 -516.073 -516.073 -2.6448802e-05 0.00022344227 2.9179466e-05 -0.00033196814 -516.073 0 625009 -516.073 -516.073 -3.1159201e-05 0.0002001569 -0.00016517833 -0.00012845617 -516.073 0 Loop time of 0.605023 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.069110183 -516.072999031 -516.072999031 Force two-norm initial, final = 0.985559 3.35222e-07 Force max component initial, final = 0.871896 1.58113e-07 Final line search alpha, max atom move = 1 1.58113e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50576 | 0.50576 | 0.50576 | 0.0 | 83.59 Neigh | 0.029952 | 0.029952 | 0.029952 | 0.0 | 4.95 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 2.91 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.05104 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625009 -516.11593 -516.11593 -213.31505 -437.78788 377.63804 -579.79531 -516.11593 0 625100 -516.11702 -516.11702 -3.0229345 -18.608876 -20.9494 30.489473 -516.11702 0 625200 -516.11704 -516.11704 0.24079178 -0.20524661 0.46799441 0.45962755 -516.11704 0 625300 -516.11704 -516.11704 -0.54058689 -0.068798809 -0.44612663 -1.1068352 -516.11704 0 625400 -516.11704 -516.11704 0.0034524659 -0.064141561 0.0099515993 0.064547359 -516.11704 0 625500 -516.11704 -516.11704 0.039089091 0.16396937 0.0091925609 -0.055894662 -516.11704 0 625600 -516.11704 -516.11704 0.001559712 0.024162471 -0.14657161 0.12708828 -516.11704 0 625700 -516.11704 -516.11704 0.046703605 0.019753211 0.027841231 0.092516374 -516.11704 0 625716 -516.11704 -516.11704 -9.5873225e-05 0.0019270687 0.0020473214 -0.0042620098 -516.11704 0 Loop time of 0.966622 on 1 procs for 707 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 = -516.115933876 -516.117039515 -516.117039515 Force two-norm initial, final = 0.66447 9.37982e-06 Force max component initial, final = 0.45798 3.36676e-06 Final line search alpha, max atom move = 1 3.36676e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78522 | 0.78522 | 0.78522 | 0.0 | 81.23 Neigh | 0.071576 | 0.071576 | 0.071576 | 0.0 | 7.40 Comm | 0.021147 | 0.021147 | 0.021147 | 0.0 | 2.19 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.07 Other | | 0.0878 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625716 -516.12094 -516.12094 -30.989152 -489.042 451.80005 -55.725507 -516.12094 0 625800 -516.12104 -516.12104 0.83410405 0.67015616 -0.69214369 2.5242997 -516.12104 0 625900 -516.12104 -516.12104 -0.55168392 -0.77921834 -0.54173365 -0.33409977 -516.12104 0 626000 -516.12104 -516.12104 0.02440375 0.10821233 -0.18809566 0.15309459 -516.12104 0 626100 -516.12104 -516.12104 0.0018027088 0.0025104776 0.001262546 0.0016351029 -516.12104 0 626200 -516.12104 -516.12104 -2.5215352e-05 2.6482653e-05 -6.9271684e-05 -3.2857026e-05 -516.12104 0 Loop time of 1.0768 on 1 procs for 484 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 = -516.120944362 -516.121040473 -516.121040473 Force two-norm initial, final = 0.52786 6.9787e-08 Force max component initial, final = 0.386246 5.4697e-08 Final line search alpha, max atom move = 1 5.4697e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95866 | 0.95866 | 0.95866 | 0.0 | 89.03 Neigh | 0.0048335 | 0.0048335 | 0.0048335 | 0.0 | 0.45 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 1.36 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.05 Other | | 0.09802 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 626200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626200 -516.09138 -516.09138 127.66446 -494.49921 488.94918 388.54342 -516.09138 0 626300 -516.09193 -516.09193 2.5047126 5.3489203 7.6617215 -5.496504 -516.09193 0 626400 -516.09193 -516.09193 0.081009356 0.080862533 -0.135045 0.29721053 -516.09193 0 626500 -516.09193 -516.09193 -0.096736771 -0.10439028 -0.070638768 -0.11518126 -516.09193 0 626600 -516.09193 -516.09193 0.0074703964 0.011230852 0.0067110443 0.0044692928 -516.09193 0 626630 -516.09193 -516.09193 0.00016414315 -0.00066312105 -0.00076283453 0.001918385 -516.09193 0 Loop time of 0.690625 on 1 procs for 430 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 = -516.091376717 -516.091931429 -516.091931429 Force two-norm initial, final = 0.637749 1.89363e-06 Force max component initial, final = 0.390549 1.51504e-06 Final line search alpha, max atom move = 1 1.51504e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58523 | 0.58523 | 0.58523 | 0.0 | 84.74 Neigh | 0.026273 | 0.026273 | 0.026273 | 0.0 | 3.80 Comm | 0.013836 | 0.013836 | 0.013836 | 0.0 | 2.00 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.07 Other | | 0.06475 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 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 : 626630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626630 -516.03932 -516.03932 245.87601 -450.35474 486.9658 701.01697 -516.03932 0 626700 -516.04082 -516.04082 10.034349 3.2870503 15.611029 11.204968 -516.04082 0 626800 -516.04085 -516.04085 0.88637439 1.575677 0.783692 0.29975417 -516.04085 0 626900 -516.04085 -516.04085 0.073969612 -0.39864122 0.26569999 0.35485006 -516.04085 0 627000 -516.04085 -516.04085 0.021473617 -0.05023285 -0.4197863 0.53444 -516.04085 0 627100 -516.04085 -516.04085 0.076296787 0.064910208 0.12465728 0.039322874 -516.04085 0 627116 -516.04085 -516.04085 0.012536089 0.018657087 0.01294125 0.0060099311 -516.04085 0 Loop time of 0.781603 on 1 procs for 486 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 = -516.039319693 -516.040850919 -516.040850919 Force two-norm initial, final = 0.784617 2.6135e-05 Force max component initial, final = 0.553694 1.47419e-05 Final line search alpha, max atom move = 1 1.47419e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62346 | 0.62346 | 0.62346 | 0.0 | 79.77 Neigh | 0.017062 | 0.017062 | 0.017062 | 0.0 | 2.18 Comm | 0.030403 | 0.030403 | 0.030403 | 0.0 | 3.89 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.1101 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 627116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627116 -515.9774 -515.9774 319.69441 -362.61268 452.59461 869.10131 -515.9774 0 627200 -515.9796 -515.9796 25.773165 45.537753 11.592267 20.189476 -515.9796 0 627300 -515.97963 -515.97963 -0.3573518 -0.19992266 0.22627288 -1.0984056 -515.97963 0 627400 -515.97963 -515.97963 -0.48102124 -1.077209 -0.37292325 0.007068525 -515.97963 0 627500 -515.97963 -515.97963 -0.64851323 -0.34176468 -0.85068522 -0.7530898 -515.97963 0 627600 -515.97963 -515.97963 -0.41172057 -0.46825451 -0.1973241 -0.5695831 -515.97963 0 627700 -515.97963 -515.97963 0.0016330631 0.015971735 -0.0071268505 -0.0039456955 -515.97963 0 627800 -515.97963 -515.97963 5.0808101e-08 -0.00012306789 -3.0003695e-05 0.00015322401 -515.97963 0 627900 -515.97963 -515.97963 -7.9858319e-08 -2.2700361e-06 -1.9895691e-06 4.0200302e-06 -515.97963 0 627975 -515.97963 -515.97963 -3.4413492e-09 -7.6706935e-09 -6.3262324e-09 3.6728782e-09 -515.97963 0 Loop time of 1.31388 on 1 procs for 859 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 = -515.977399515 -515.979630939 -515.979630939 Force two-norm initial, final = 0.856092 9.34358e-12 Force max component initial, final = 0.686552 6.06182e-12 Final line search alpha, max atom move = 1 6.06182e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 83.07 Neigh | 0.04112 | 0.04112 | 0.04112 | 0.0 | 3.13 Comm | 0.042864 | 0.042864 | 0.042864 | 0.0 | 3.26 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.07 Other | | 0.1373 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 627975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627975 -515.91615 -515.91615 355.45931 -240.28441 396.42285 910.23949 -515.91615 0 628000 -515.91827 -515.91827 60.542977 100.47987 3.2762679 77.872795 -515.91827 0 628100 -515.91852 -515.91852 10.232107 11.338055 10.313861 9.0444063 -515.91852 0 628200 -515.91852 -515.91852 0.22925836 0.4179208 -0.11431687 0.38417114 -515.91852 0 628300 -515.91852 -515.91852 -0.077506008 0.18221335 -0.14408174 -0.27064964 -515.91852 0 628400 -515.91852 -515.91852 -0.028411932 -0.11737389 0.013916465 0.018221631 -515.91852 0 628500 -515.91852 -515.91852 -0.017314193 -0.17890743 0.059862134 0.067102715 -515.91852 0 628600 -515.91852 -515.91852 -0.010420636 -0.025545065 -0.010111327 0.0043944844 -515.91852 0 628649 -515.91852 -515.91852 0.019618728 0.10304981 -0.032997949 -0.011195672 -515.91852 0 Loop time of 0.983478 on 1 procs for 674 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 = -515.916151312 -515.91851727 -515.91851727 Force two-norm initial, final = 0.840208 8.99529e-05 Force max component initial, final = 0.719183 8.14475e-05 Final line search alpha, max atom move = 1 8.14475e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87507 | 0.87507 | 0.87507 | 0.0 | 88.98 Neigh | 0.025059 | 0.025059 | 0.025059 | 0.0 | 2.55 Comm | 0.020473 | 0.020473 | 0.020473 | 0.0 | 2.08 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.07 Other | | 0.06207 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 628649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628649 -515.86336 -515.86336 364.9873 -89.96444 328.80872 856.11763 -515.86336 0 628700 -515.86534 -515.86534 -12.722023 25.646964 29.601417 -93.414452 -515.86534 0 628800 -515.8654 -515.8654 -1.6047663 -1.4971224 -1.559415 -1.7577615 -515.8654 0 628888 -515.8654 -515.8654 -0.03927072 -0.0353742 -0.029094772 -0.053343189 -515.8654 0 Loop time of 0.418321 on 1 procs for 239 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 = -515.8633631 -515.865398219 -515.865398219 Force two-norm initial, final = 0.759064 8.16626e-05 Force max component initial, final = 0.676565 4.21546e-05 Final line search alpha, max atom move = 1 4.21546e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32244 | 0.32244 | 0.32244 | 0.0 | 77.08 Neigh | 0.060223 | 0.060223 | 0.060223 | 0.0 | 14.40 Comm | 0.0096934 | 0.0096934 | 0.0096934 | 0.0 | 2.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.06 Other | | 0.02566 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628888 -515.82398 -515.82398 308.91288 -27.163943 243.96082 709.94175 -515.82398 0 628900 -515.82508 -515.82508 219.90559 183.24906 317.79488 158.67282 -515.82508 0 629000 -515.82532 -515.82532 -1.9638399 -11.374835 -16.668746 22.152061 -515.82532 0 629100 -515.82533 -515.82533 -0.46951564 2.659467 -1.712775 -2.3552388 -515.82533 0 629200 -515.82533 -515.82533 1.0764501 0.1581341 1.6885376 1.3826785 -515.82533 0 629300 -515.82533 -515.82533 -0.013582365 0.010537488 0.029634601 -0.080919183 -515.82533 0 629400 -515.82533 -515.82533 -0.00064634129 -0.00037002751 0.0016435581 -0.0032125544 -515.82533 0 629500 -515.82533 -515.82533 1.7175238e-06 9.2225467e-06 4.3073932e-05 -4.7143907e-05 -515.82533 0 629600 -515.82533 -515.82533 1.3126282e-07 -2.2481962e-07 -2.7651224e-08 6.4625931e-07 -515.82533 0 629700 -515.82533 -515.82533 1.5336372e-08 -3.7419603e-08 6.075804e-08 2.2670678e-08 -515.82533 0 629733 -515.82533 -515.82533 -2.057884e-10 -2.1175953e-10 3.6479276e-09 -4.0535333e-09 -515.82533 0 Loop time of 1.64363 on 1 procs for 845 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 = -515.823984434 -515.825327596 -515.825327596 Force two-norm initial, final = 0.617723 8.10408e-12 Force max component initial, final = 0.561171 3.20406e-12 Final line search alpha, max atom move = 1 3.20406e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.435 | 1.435 | 1.435 | 0.0 | 87.30 Neigh | 0.029776 | 0.029776 | 0.029776 | 0.0 | 1.81 Comm | 0.054336 | 0.054336 | 0.054336 | 0.0 | 3.31 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.05 Other | | 0.1235 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 629733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629733 -515.79837 -515.79837 205.47626 -44.334426 154.29132 506.47188 -515.79837 0 629800 -515.79898 -515.79898 -5.0524062 -6.3757284 -4.9465171 -3.834973 -515.79898 0 629900 -515.799 -515.799 -0.55246544 0.44468091 -2.1498076 0.047730397 -515.799 0 630000 -515.799 -515.799 -0.32611709 -1.3051974 0.80340418 -0.47655801 -515.799 0 630100 -515.799 -515.799 0.54388438 0.10715751 1.0191707 0.50532494 -515.799 0 630200 -515.799 -515.799 0.11032339 0.027553841 0.33721309 -0.03379677 -515.799 0 630300 -515.799 -515.799 0.00032245927 -0.00089761686 0.0041606799 -0.0022956852 -515.799 0 630317 -515.799 -515.799 0.0034953872 0.0047174571 0.0014608802 0.0043078244 -515.799 0 Loop time of 1.16806 on 1 procs for 584 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 = -515.798368937 -515.798997729 -515.798997729 Force two-norm initial, final = 0.434721 5.18828e-06 Force max component initial, final = 0.400415 3.73017e-06 Final line search alpha, max atom move = 1 3.73017e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9549 | 0.9549 | 0.9549 | 0.0 | 81.75 Neigh | 0.039918 | 0.039918 | 0.039918 | 0.0 | 3.42 Comm | 0.066424 | 0.066424 | 0.066424 | 0.0 | 5.69 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.05 Other | | 0.1061 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 630317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630317 -515.78517 -515.78517 101.35166 -57.448811 71.512998 289.99079 -515.78517 0 630400 -515.78533 -515.78533 -3.1192098 -5.2568852 1.2013507 -5.3020951 -515.78533 0 630500 -515.78533 -515.78533 -5.6008785 -7.5266813 -6.0936795 -3.1822747 -515.78533 0 630600 -515.78534 -515.78534 1.137671 1.0872008 0.76788543 1.5579269 -515.78534 0 630700 -515.78534 -515.78534 0.19613213 0.12877098 0.1358946 0.3237308 -515.78534 0 630800 -515.78534 -515.78534 -0.0012398594 0.0034958548 0.024363429 -0.031578862 -515.78534 0 630809 -515.78534 -515.78534 0.024213471 0.022047006 0.038863894 0.011729513 -515.78534 0 Loop time of 0.732931 on 1 procs for 492 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 = -515.785172338 -515.785337961 -515.785337961 Force two-norm initial, final = 0.245871 3.74535e-05 Force max component initial, final = 0.229295 3.07316e-05 Final line search alpha, max atom move = 1 3.07316e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62301 | 0.62301 | 0.62301 | 0.0 | 85.00 Neigh | 0.019318 | 0.019318 | 0.019318 | 0.0 | 2.64 Comm | 0.030137 | 0.030137 | 0.030137 | 0.0 | 4.11 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.06 Other | | 0.05988 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630809 -515.78434 -515.78434 43.977388 34.264025 -1.4855681 99.153707 -515.78434 0 630900 -515.78435 -515.78435 -0.093446991 -0.32498748 -0.32396457 0.36861108 -515.78435 0 631000 -515.78435 -515.78435 -0.0043602877 -0.039661865 -0.0026360598 0.029217062 -515.78435 0 631011 -515.78435 -515.78435 0.011171118 0.0040684784 -0.0041926914 0.033637566 -515.78435 0 Loop time of 0.213352 on 1 procs for 202 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.784336784 -515.784348321 -515.784348321 Force two-norm initial, final = 0.083718 2.7522e-05 Force max component initial, final = 0.0784056 2.65987e-05 Final line search alpha, max atom move = 1 2.65987e-05 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18113 | 0.18113 | 0.18113 | 0.0 | 84.90 Neigh | 0.0072248 | 0.0072248 | 0.0072248 | 0.0 | 3.39 Comm | 0.006057 | 0.006057 | 0.006057 | 0.0 | 2.84 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.10 Other | | 0.01869 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 631011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631011 -515.79562 -515.79562 -13.43872 115.35287 -72.269914 -83.399119 -515.79562 0 631100 -515.79573 -515.79573 0.33348019 -5.6778795 2.9982182 3.6801018 -515.79573 0 631200 -515.79573 -515.79573 0.050039297 0.18916459 0.1190629 -0.1581096 -515.79573 0 631300 -515.79573 -515.79573 0.073186426 0.092355351 0.056543422 0.070660505 -515.79573 0 631400 -515.79573 -515.79573 0.005091243 0.0034024468 0.0080856826 0.0037855994 -515.79573 0 631500 -515.79573 -515.79573 4.311848e-06 7.5937285e-05 1.3731898e-06 -6.4374931e-05 -515.79573 0 631588 -515.79573 -515.79573 -1.3306607e-08 -2.4966932e-08 -3.207219e-08 1.7119299e-08 -515.79573 0 Loop time of 1.11376 on 1 procs for 577 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.795624935 -515.79573096 -515.79573096 Force two-norm initial, final = 0.138914 6.67153e-11 Force max component initial, final = 0.0912175 2.53619e-11 Final line search alpha, max atom move = 1 2.53619e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98363 | 0.98363 | 0.98363 | 0.0 | 88.32 Neigh | 0.0082867 | 0.0082867 | 0.0082867 | 0.0 | 0.74 Comm | 0.044003 | 0.044003 | 0.044003 | 0.0 | 3.95 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.05 Other | | 0.07717 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 631588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631588 -515.81964 -515.81964 -139.0187 43.760122 -156.16999 -304.64623 -515.81964 0 631600 -515.8201 -515.8201 18.180264 24.351384 8.9863658 21.203042 -515.8201 0 631700 -515.82018 -515.82018 6.803063 2.863599 10.693579 6.8520111 -515.82018 0 631800 -515.82018 -515.82018 -0.079219869 -0.094175224 -0.063983506 -0.079500877 -515.82018 0 631900 -515.82018 -515.82018 0.0058630847 -0.057713514 0.18118039 -0.10587762 -515.82018 0 632000 -515.82018 -515.82018 -0.0042252387 -0.0047243202 -0.0039500521 -0.0040013438 -515.82018 0 632039 -515.82018 -515.82018 6.9234992e-05 0.0010819354 -0.0008945182 2.0287748e-05 -515.82018 0 Loop time of 0.570179 on 1 procs for 451 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 = -515.819644658 -515.820181954 -515.820181954 Force two-norm initial, final = 0.296792 1.18503e-06 Force max component initial, final = 0.240901 8.55443e-07 Final line search alpha, max atom move = 1 8.55443e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50101 | 0.50101 | 0.50101 | 0.0 | 87.87 Neigh | 0.014898 | 0.014898 | 0.014898 | 0.0 | 2.61 Comm | 0.013231 | 0.013231 | 0.013231 | 0.0 | 2.32 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.07 Other | | 0.04052 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 632039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632039 -515.8569 -515.8569 -229.96118 30.003965 -241.80292 -478.08458 -515.8569 0 632100 -515.85802 -515.85802 -45.031046 -38.292525 -34.462177 -62.338437 -515.85802 0 632200 -515.85805 -515.85805 -0.24834187 -0.53434032 -0.32301518 0.11232988 -515.85805 0 632300 -515.85805 -515.85805 -0.35846885 -0.22847988 0.49962407 -1.3465507 -515.85805 0 632400 -515.85805 -515.85805 -0.23429581 -0.22314853 -0.26488882 -0.21485008 -515.85805 0 632500 -515.85805 -515.85805 -0.00080607297 -0.0010968972 -0.00056273469 -0.00075858702 -515.85805 0 632600 -515.85805 -515.85805 -3.9984459e-08 -1.9292566e-07 3.6675851e-07 -2.9378623e-07 -515.85805 0 632640 -515.85805 -515.85805 -4.878894e-08 2.8110352e-07 1.7073396e-07 -5.982043e-07 -515.85805 0 Loop time of 0.64606 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856903696 -515.858050815 -515.858050815 Force two-norm initial, final = 0.455008 5.76476e-10 Force max component initial, final = 0.378009 4.7298e-10 Final line search alpha, max atom move = 1 4.7298e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53435 | 0.53435 | 0.53435 | 0.0 | 82.71 Neigh | 0.035459 | 0.035459 | 0.035459 | 0.0 | 5.49 Comm | 0.019249 | 0.019249 | 0.019249 | 0.0 | 2.98 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.09 Other | | 0.05626 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 632640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632640 -515.90545 -515.90545 -220.90442 166.18112 -296.81203 -532.08234 -515.90545 0 632700 -515.90689 -515.90689 -2.1349599 24.392161 -26.383017 -4.4140232 -515.90689 0 632800 -515.90693 -515.90693 -0.277008 -1.5934689 4.5623634 -3.7999184 -515.90693 0 632900 -515.90694 -515.90694 -0.078548707 2.8866741 -0.63722425 -2.485096 -515.90694 0 633000 -515.90694 -515.90694 0.42505522 2.4002136 -1.4719595 0.34691149 -515.90694 0 633093 -515.90694 -515.90694 0.060342934 0.047048452 0.090897339 0.043083012 -515.90694 0 Loop time of 0.763671 on 1 procs for 453 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 = -515.905446701 -515.906936346 -515.906936346 Force two-norm initial, final = 0.53321 8.92082e-05 Force max component initial, final = 0.420631 7.18502e-05 Final line search alpha, max atom move = 1 7.18502e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60893 | 0.60893 | 0.60893 | 0.0 | 79.74 Neigh | 0.046699 | 0.046699 | 0.046699 | 0.0 | 6.12 Comm | 0.031896 | 0.031896 | 0.031896 | 0.0 | 4.18 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.07558 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 633093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633093 -515.95901 -515.95901 -182.31991 302.56704 -342.67339 -506.85338 -515.95901 0 633100 -515.96012 -515.96012 7.0468144 -74.631287 34.99487 60.776861 -515.96012 0 633200 -515.96051 -515.96051 -14.776878 1.5437589 -43.778594 -2.0957983 -515.96051 0 633300 -515.96052 -515.96052 -0.8494869 -5.5355953 0.72403063 2.263104 -515.96052 0 633400 -515.96052 -515.96052 -0.90692522 1.0043306 -1.090363 -2.6347432 -515.96052 0 633500 -515.96052 -515.96052 -0.01756249 0.032016095 -0.082340368 -0.0023631976 -515.96052 0 633600 -515.96052 -515.96052 0.0019056928 -0.0051140362 0.0179467 -0.0071155851 -515.96052 0 633700 -515.96052 -515.96052 0.012984023 0.0097259933 0.011378582 0.017847493 -515.96052 0 633800 -515.96052 -515.96052 -0.00024358194 -0.00026350981 -0.0002352969 -0.00023193912 -515.96052 0 633881 -515.96052 -515.96052 5.9067785e-06 9.3450321e-06 1.235003e-05 -3.9747264e-06 -515.96052 0 Loop time of 1.20613 on 1 procs for 788 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 = -515.959013051 -515.96052425 -515.96052425 Force two-norm initial, final = 0.571908 1.28383e-08 Force max component initial, final = 0.400619 9.76113e-09 Final line search alpha, max atom move = 1 9.76113e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92763 | 0.92763 | 0.92763 | 0.0 | 76.91 Neigh | 0.13272 | 0.13272 | 0.13272 | 0.0 | 11.00 Comm | 0.030901 | 0.030901 | 0.030901 | 0.0 | 2.56 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.07 Other | | 0.1139 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633881 -516.00916 -516.00916 -164.2083 388.8793 -389.4834 -492.02079 -516.00916 0 633900 -516.01029 -516.01029 -2.4377663 -21.886666 21.652567 -7.0792006 -516.01029 0 634000 -516.01044 -516.01044 2.4645029 4.2737537 0.38865749 2.7310975 -516.01044 0 634100 -516.01045 -516.01045 -0.00084249256 0.15665155 0.053895364 -0.21307439 -516.01045 0 634200 -516.01045 -516.01045 -0.12953479 -0.13335911 -0.16852389 -0.086721381 -516.01045 0 634241 -516.01045 -516.01045 0.056550457 0.059198631 0.050360287 0.060092454 -516.01045 0 Loop time of 0.400034 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.009161853 -516.010446413 -516.010446413 Force two-norm initial, final = 0.608504 9.70129e-05 Force max component initial, final = 0.388838 4.74931e-05 Final line search alpha, max atom move = 1 4.74931e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3337 | 0.3337 | 0.3337 | 0.0 | 83.42 Neigh | 0.019425 | 0.019425 | 0.019425 | 0.0 | 4.86 Comm | 0.011861 | 0.011861 | 0.011861 | 0.0 | 2.97 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.09 Other | | 0.0346 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 634241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634241 -516.04539 -516.04539 -121.6285 434.57194 -418.42251 -381.03493 -516.04539 0 634300 -516.04614 -516.04614 3.1887827 -0.12926301 3.9093387 5.7862725 -516.04614 0 634400 -516.04615 -516.04615 0.014158785 -0.49294871 -0.056910664 0.59233573 -516.04615 0 634500 -516.04615 -516.04615 0.078607384 -0.19807197 0.34849013 0.085403999 -516.04615 0 634549 -516.04615 -516.04615 -0.014547528 0.021679933 -0.044780638 -0.020541879 -516.04615 0 Loop time of 0.431304 on 1 procs for 308 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 = -516.045390778 -516.046152501 -516.046152501 Force two-norm initial, final = 0.577476 5.17389e-05 Force max component initial, final = 0.343396 3.53884e-05 Final line search alpha, max atom move = 1 3.53884e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36008 | 0.36008 | 0.36008 | 0.0 | 83.49 Neigh | 0.017658 | 0.017658 | 0.017658 | 0.0 | 4.09 Comm | 0.022063 | 0.022063 | 0.022063 | 0.0 | 5.12 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.07 Other | | 0.03112 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634549 -516.05829 -516.05829 -41.227778 446.04113 -420.29405 -149.43041 -516.05829 0 634600 -516.05845 -516.05845 -2.3008614 -12.794784 15.70583 -9.81363 -516.05845 0 634700 -516.05845 -516.05845 -0.26750964 0.27591082 -0.34685619 -0.73158356 -516.05845 0 634800 -516.05845 -516.05845 0.49527359 0.6936973 0.4627488 0.32937468 -516.05845 0 634900 -516.05845 -516.05845 0.012961837 0.0088457654 0.014777812 0.015261934 -516.05845 0 635000 -516.05845 -516.05845 1.5503187e-05 2.2037716e-05 -1.8836608e-05 4.3308453e-05 -516.05845 0 635100 -516.05845 -516.05845 4.9593063e-09 -6.5257437e-09 1.2477066e-08 8.9265968e-09 -516.05845 0 635153 -516.05845 -516.05845 2.5324302e-08 -4.3403314e-08 6.1434775e-08 5.7941444e-08 -516.05845 0 Loop time of 0.607979 on 1 procs for 604 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.058294538 -516.058454861 -516.058454861 Force two-norm initial, final = 0.500147 7.68731e-11 Force max component initial, final = 0.352425 4.85491e-11 Final line search alpha, max atom move = 1 4.85491e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52764 | 0.52764 | 0.52764 | 0.0 | 86.79 Neigh | 0.0088594 | 0.0088594 | 0.0088594 | 0.0 | 1.46 Comm | 0.016948 | 0.016948 | 0.016948 | 0.0 | 2.79 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.09 Other | | 0.05385 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 635153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635153 -516.03815 -516.03815 67.759529 411.0426 -393.69129 185.92728 -516.03815 0 635200 -516.03841 -516.03841 6.3575105 11.982332 2.7876379 4.3025619 -516.03841 0 635300 -516.03842 -516.03842 0.1214238 0.1998461 0.12200086 0.042424452 -516.03842 0 635400 -516.03842 -516.03842 0.0011737423 -0.0002725588 0.001585756 0.0022080295 -516.03842 0 635417 -516.03842 -516.03842 -0.025448195 -0.028277515 -0.0025855921 -0.04548148 -516.03842 0 Loop time of 0.281123 on 1 procs for 264 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.038151174 -516.03841958 -516.03841958 Force two-norm initial, final = 0.478842 4.24451e-05 Force max component initial, final = 0.324761 3.59338e-05 Final line search alpha, max atom move = 1 3.59338e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23517 | 0.23517 | 0.23517 | 0.0 | 83.66 Neigh | 0.013206 | 0.013206 | 0.013206 | 0.0 | 4.70 Comm | 0.0081947 | 0.0081947 | 0.0081947 | 0.0 | 2.91 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.10 Other | | 0.02421 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 635417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635417 -515.97972 -515.97972 171.34903 322.74362 -347.47201 538.77549 -515.97972 0 635500 -515.98133 -515.98133 19.583443 47.093914 -8.0958061 19.75222 -515.98133 0 635600 -515.98134 -515.98134 -1.4119664 -1.8031572 -1.2815375 -1.1512047 -515.98134 0 635700 -515.98134 -515.98134 -0.006226713 0.00897594 -0.0074724446 -0.020183634 -515.98134 0 635800 -515.98134 -515.98134 -0.00042640858 -0.00043142239 -0.00042624422 -0.00042155912 -515.98134 0 635900 -515.98134 -515.98134 -1.7789863e-07 -2.7082135e-07 -1.6810539e-07 -9.476914e-08 -515.98134 0 635919 -515.98134 -515.98134 -4.1607946e-08 -1.5075853e-07 -1.7727919e-07 2.0321388e-07 -515.98134 0 Loop time of 0.805588 on 1 procs for 502 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 = -515.979719941 -515.981340372 -515.981340372 Force two-norm initial, final = 0.603217 2.45647e-10 Force max component initial, final = 0.425703 1.60554e-10 Final line search alpha, max atom move = 1 1.60554e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71285 | 0.71285 | 0.71285 | 0.0 | 88.49 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 3.00 Comm | 0.015819 | 0.015819 | 0.015819 | 0.0 | 1.96 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.06 Other | | 0.05214 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 635919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635919 -515.88567 -515.88567 371.94406 262.47694 -255.60053 1108.9558 -515.88567 0 636000 -515.89055 -515.89055 -62.363502 -1.7077019 4.1252374 -189.50804 -515.89055 0 636100 -515.8906 -515.8906 0.37338095 -0.53880806 1.418138 0.24081293 -515.8906 0 636200 -515.8906 -515.8906 0.31649139 0.15595276 0.35052709 0.44299432 -515.8906 0 636300 -515.8906 -515.8906 0.64364026 1.3209012 0.79106198 -0.18104239 -515.8906 0 636400 -515.8906 -515.8906 0.27408005 0.55048708 0.27481152 -0.0030584582 -515.8906 0 636500 -515.8906 -515.8906 0.28473537 -0.076658481 0.67803881 0.25282578 -515.8906 0 636600 -515.8906 -515.8906 0.11585043 0.11050384 -0.04481314 0.28186059 -515.8906 0 636700 -515.8906 -515.8906 0.00099549213 -0.017720362 0.029536788 -0.0088299489 -515.8906 0 636800 -515.8906 -515.8906 7.5958023e-06 4.8597599e-05 -0.00011362522 8.781503e-05 -515.8906 0 636900 -515.8906 -515.8906 -6.3889457e-08 -5.7809539e-08 3.3796128e-07 -4.7182011e-07 -515.8906 0 636961 -515.8906 -515.8906 -7.7591276e-07 -2.4122298e-07 -9.6256655e-07 -1.1239487e-06 -515.8906 0 Loop time of 1.08107 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885669711 -515.890599549 -515.890599549 Force two-norm initial, final = 0.986609 1.18857e-09 Force max component initial, final = 0.876332 8.88078e-10 Final line search alpha, max atom move = 1 8.88078e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92212 | 0.92212 | 0.92212 | 0.0 | 85.30 Neigh | 0.03098 | 0.03098 | 0.03098 | 0.0 | 2.87 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 2.88 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.09 Other | | 0.09564 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 67 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 : 636961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636961 -515.76695 -515.76695 539.41417 189.66984 -151.46595 1580.0386 -515.76695 0 637000 -515.77535 -515.77535 38.9246 12.38958 -11.438344 115.82256 -515.77535 0 637100 -515.77582 -515.77582 -4.7650407 -2.7882484 -2.0591097 -9.4477639 -515.77582 0 637200 -515.77583 -515.77583 -1.3087904 -1.7789255 -1.2759049 -0.87154092 -515.77583 0 637300 -515.77583 -515.77583 -0.047085331 -0.03281001 0.56377831 -0.67222429 -515.77583 0 637400 -515.77583 -515.77583 0.026189338 0.0237649 0.028225656 0.026577457 -515.77583 0 637500 -515.77583 -515.77583 -0.0002443415 -0.00027066683 -0.00022506441 -0.00023729327 -515.77583 0 637590 -515.77583 -515.77583 3.0824585e-07 -1.0510717e-06 1.3783625e-06 5.9744675e-07 -515.77583 0 Loop time of 1.06954 on 1 procs for 629 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 = -515.766950395 -515.775833769 -515.775833769 Force two-norm initial, final = 1.34594 1.63057e-09 Force max component initial, final = 1.24893 1.09e-09 Final line search alpha, max atom move = 1 1.09e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91153 | 0.91153 | 0.91153 | 0.0 | 85.23 Neigh | 0.041205 | 0.041205 | 0.041205 | 0.0 | 3.85 Comm | 0.032388 | 0.032388 | 0.032388 | 0.0 | 3.03 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.07 Other | | 0.08356 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 637590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637590 -515.63797 -515.63797 657.4649 128.66101 -51.120642 1894.8543 -515.63797 0 637600 -515.64725 -515.64725 7.4969262 -24.114473 31.167917 15.437334 -515.64725 0 637700 -515.6494 -515.6494 -8.4853555 -12.735817 -7.5029683 -5.2172808 -515.6494 0 637800 -515.64945 -515.64945 8.1036521 6.3502015 9.2595503 8.7012046 -515.64945 0 637900 -515.64945 -515.64945 -0.078349386 -0.97770189 4.0298088 -3.2871551 -515.64945 0 638000 -515.64945 -515.64945 0.002181452 -0.0045217537 0.008183908 0.0028822016 -515.64945 0 638100 -515.64945 -515.64945 0.0003401551 0.0018025819 -0.0032004163 0.0024182997 -515.64945 0 638120 -515.64945 -515.64945 0.00078798076 0.0017819873 -0.00063192563 0.0012138806 -515.64945 0 Loop time of 0.795484 on 1 procs for 530 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.637971099 -515.649448161 -515.649448161 Force two-norm initial, final = 1.59451 1.7805e-06 Force max component initial, final = 1.49837 1.40992e-06 Final line search alpha, max atom move = 1 1.40992e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65382 | 0.65382 | 0.65382 | 0.0 | 82.19 Neigh | 0.038144 | 0.038144 | 0.038144 | 0.0 | 4.80 Comm | 0.017849 | 0.017849 | 0.017849 | 0.0 | 2.24 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.07 Other | | 0.08498 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 638120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638120 -515.50821 -515.50821 635.99328 -12.863956 -44.05767 1964.9015 -515.50821 0 638200 -515.52022 -515.52022 -18.427735 6.8056594 20.469787 -82.558651 -515.52022 0 638300 -515.52033 -515.52033 -3.2381477 -4.4960527 2.9427268 -8.1611171 -515.52033 0 638400 -515.52033 -515.52033 0.98550726 0.49949989 2.69614 -0.23911813 -515.52033 0 638500 -515.52033 -515.52033 -0.0065513296 0.14028454 0.35099497 -0.51093351 -515.52033 0 638600 -515.52033 -515.52033 -9.1808776e-05 0.00043831859 -0.0015142613 0.0008005164 -515.52033 0 638625 -515.52033 -515.52033 5.0011541e-05 -0.0012900167 0.002643775 -0.0012037236 -515.52033 0 Loop time of 0.696664 on 1 procs for 505 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 = -515.508212574 -515.520329393 -515.520329393 Force two-norm initial, final = 1.64901 2.55071e-06 Force max component initial, final = 1.55446 2.09244e-06 Final line search alpha, max atom move = 1 2.09244e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56036 | 0.56036 | 0.56036 | 0.0 | 80.43 Neigh | 0.068327 | 0.068327 | 0.068327 | 0.0 | 9.81 Comm | 0.017651 | 0.017651 | 0.017651 | 0.0 | 2.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.08 Other | | 0.04967 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 638625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638625 -515.38461 -515.38461 657.41264 -31.072481 19.551507 1983.7589 -515.38461 0 638700 -515.39649 -515.39649 -11.669886 28.837428 -45.834829 -18.012257 -515.39649 0 638800 -515.39661 -515.39661 6.3098537 12.261749 -1.3821597 8.0499718 -515.39661 0 638900 -515.39661 -515.39661 -0.48888495 0.63384048 -1.9446187 -0.15587659 -515.39661 0 639000 -515.39661 -515.39661 0.12428203 0.028746435 0.13606849 0.20803118 -515.39661 0 639100 -515.39661 -515.39661 0.15956841 0.24500409 0.058263883 0.17543726 -515.39661 0 639200 -515.39661 -515.39661 0.084670088 0.12275503 0.052639006 0.078616229 -515.39661 0 639300 -515.39661 -515.39661 0.0022182438 0.0017422927 0.002652866 0.0022595726 -515.39661 0 639400 -515.39661 -515.39661 7.2687353e-06 -2.8636019e-05 -2.3436235e-05 7.387846e-05 -515.39661 0 639497 -515.39661 -515.39661 -3.2786025e-08 1.4461037e-08 -4.3324327e-08 -6.9494784e-08 -515.39661 0 Loop time of 1.25918 on 1 procs for 872 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 = -515.384608194 -515.396614396 -515.396614396 Force two-norm initial, final = 1.66153 7.20319e-11 Force max component initial, final = 1.5701 5.49986e-11 Final line search alpha, max atom move = 1 5.49986e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 83.94 Neigh | 0.050626 | 0.050626 | 0.050626 | 0.0 | 4.02 Comm | 0.028285 | 0.028285 | 0.028285 | 0.0 | 2.25 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.07 Other | | 0.1222 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 107 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 : 639497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639497 -515.27309 -515.27309 584.77312 -127.15035 25.728337 1855.7414 -515.27309 0 639500 -515.27586 -515.27586 1039.3347 350.20532 -153.27619 2921.075 -515.27586 0 639600 -515.28337 -515.28337 17.737532 23.822538 5.3592568 24.030801 -515.28337 0 639700 -515.28341 -515.28341 1.9817582 -7.8339306 11.198911 2.5802943 -515.28341 0 639800 -515.28341 -515.28341 0.53480834 0.59759911 1.851505 -0.84467913 -515.28341 0 639900 -515.28341 -515.28341 -0.079028856 -0.47806754 0.25050549 -0.0095245164 -515.28341 0 640000 -515.28341 -515.28341 -0.0014663141 -0.0016572466 0.0015993057 -0.0043410014 -515.28341 0 640031 -515.28341 -515.28341 0.0036074844 0.0010049507 0.003301195 0.0065163073 -515.28341 0 Loop time of 0.786286 on 1 procs for 534 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.273093617 -515.283413938 -515.283413938 Force two-norm initial, final = 1.55557 5.86689e-06 Force max component initial, final = 1.46949 5.15953e-06 Final line search alpha, max atom move = 1 5.15953e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6384 | 0.6384 | 0.6384 | 0.0 | 81.19 Neigh | 0.048701 | 0.048701 | 0.048701 | 0.0 | 6.19 Comm | 0.031097 | 0.031097 | 0.031097 | 0.0 | 3.95 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.08 Other | | 0.06738 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 640031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640031 -515.2687 -515.2687 33.179188 1.4922127 -85.210127 183.25548 -515.2687 0 640100 -515.26881 -515.26881 -3.7591595 -0.88224481 -7.52439 -2.8708436 -515.26881 0 640200 -515.26881 -515.26881 0.4332974 -0.19937452 1.0681973 0.43106936 -515.26881 0 640300 -515.26881 -515.26881 0.071508108 0.016108477 0.10629879 0.092117054 -515.26881 0 640400 -515.26881 -515.26881 0.021247742 -0.030577819 -0.18751568 0.28183673 -515.26881 0 640451 -515.26881 -515.26881 -0.064904734 -0.015672893 -0.17499413 -0.0040471779 -515.26881 0 Loop time of 0.448276 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.268697314 -515.268812265 -515.268812265 Force two-norm initial, final = 0.167903 0.000140352 Force max component initial, final = 0.145177 0.000138641 Final line search alpha, max atom move = 1 0.000138641 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38657 | 0.38657 | 0.38657 | 0.0 | 86.24 Neigh | 0.0075858 | 0.0075858 | 0.0075858 | 0.0 | 1.69 Comm | 0.012707 | 0.012707 | 0.012707 | 0.0 | 2.83 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.10 Other | | 0.04087 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640451 -515.15838 -515.15838 537.1547 -136.45848 41.674868 1706.2477 -515.15838 0 640500 -515.16654 -515.16654 -18.528286 -7.1985024 -24.102104 -24.284253 -515.16654 0 640600 -515.16699 -515.16699 -3.6522766 6.4553321 -9.9493941 -7.462768 -515.16699 0 640700 -515.167 -515.167 -1.7283635 -1.4606389 -0.94942661 -2.7750249 -515.167 0 640800 -515.167 -515.167 -0.25688248 -0.24545806 -0.37819876 -0.14699062 -515.167 0 640900 -515.167 -515.167 0.28412612 1.0461934 -0.33300025 0.13918517 -515.167 0 641000 -515.167 -515.167 0.060618935 0.083174006 0.15105127 -0.052368467 -515.167 0 641100 -515.167 -515.167 0.065653094 0.11836351 0.11095339 -0.032357617 -515.167 0 641200 -515.167 -515.167 -0.00026230839 -0.00098444761 -0.0014000974 0.0015976198 -515.167 0 641235 -515.167 -515.167 0.00095041104 0.0010276525 0.00082580301 0.00099777758 -515.167 0 Loop time of 1.54102 on 1 procs for 784 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.158380341 -515.166999046 -515.166999046 Force two-norm initial, final = 1.42995 1.92402e-06 Force max component initial, final = 1.35176 8.1459e-07 Final line search alpha, max atom move = 1 8.1459e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2977 | 1.2977 | 1.2977 | 0.0 | 84.21 Neigh | 0.090358 | 0.090358 | 0.090358 | 0.0 | 5.86 Comm | 0.034029 | 0.034029 | 0.034029 | 0.0 | 2.21 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.05 Other | | 0.118 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641235 -515.07292 -515.07292 487.00968 -109.52262 68.79051 1501.7612 -515.07292 0 641300 -515.07951 -515.07951 58.681781 59.261198 75.359785 41.42436 -515.07951 0 641400 -515.0796 -515.0796 5.5113529 3.0921952 8.6693669 4.7724964 -515.0796 0 641500 -515.07961 -515.07961 0.93180841 3.1605395 4.6079127 -4.973027 -515.07961 0 641600 -515.07961 -515.07961 -2.0155845 -1.6285776 -2.9278536 -1.4903222 -515.07961 0 641700 -515.07961 -515.07961 0.07614537 0.14855502 -0.045642939 0.12552403 -515.07961 0 641800 -515.07961 -515.07961 0.023034643 -0.005322003 0.029880787 0.044545144 -515.07961 0 641900 -515.07961 -515.07961 0.001549516 0.0016444622 0.0013514311 0.0016526547 -515.07961 0 642000 -515.07961 -515.07961 5.8889392e-05 0.00014766086 -1.4419559e-05 4.3426879e-05 -515.07961 0 642031 -515.07961 -515.07961 -2.6646583e-06 -3.2047421e-06 -3.0623468e-06 -1.7268862e-06 -515.07961 0 Loop time of 1.43968 on 1 procs for 796 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 = -515.07291605 -515.079605584 -515.079605584 Force two-norm initial, final = 1.25792 4.89156e-09 Force max component initial, final = 1.19026 2.54122e-09 Final line search alpha, max atom move = 1 2.54122e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2372 | 1.2372 | 1.2372 | 0.0 | 85.93 Neigh | 0.080575 | 0.080575 | 0.080575 | 0.0 | 5.60 Comm | 0.032975 | 0.032975 | 0.032975 | 0.0 | 2.29 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.08797 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642031 -515.00238 -515.00238 397.74818 -80.196094 20.409361 1253.0313 -515.00238 0 642100 -515.00699 -515.00699 3.9714824 -19.348601 3.4769739 27.786075 -515.00699 0 642200 -515.00704 -515.00704 1.0529606 2.2115452 0.84079169 0.106545 -515.00704 0 642300 -515.00704 -515.00704 0.28500168 -0.77748522 1.5404975 0.091992735 -515.00704 0 642400 -515.00704 -515.00704 -0.050052693 -0.84569448 0.42572135 0.26981505 -515.00704 0 642500 -515.00704 -515.00704 0.037531464 0.052229946 0.02471785 0.035646595 -515.00704 0 642600 -515.00704 -515.00704 -8.4871725e-06 -0.0057501156 0.00079918269 0.0049254714 -515.00704 0 642700 -515.00704 -515.00704 4.6127584e-07 -6.1436811e-05 0.00039830611 -0.00033548547 -515.00704 0 642766 -515.00704 -515.00704 -2.590401e-06 -1.5350209e-05 9.160796e-06 -1.5817899e-06 -515.00704 0 Loop time of 0.781549 on 1 procs for 735 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.002375252 -515.007041721 -515.007041721 Force two-norm initial, final = 1.04771 6.50299e-08 Force max component initial, final = 0.99351 1.28894e-08 Final line search alpha, max atom move = 1 1.28894e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65609 | 0.65609 | 0.65609 | 0.0 | 83.95 Neigh | 0.032233 | 0.032233 | 0.032233 | 0.0 | 4.12 Comm | 0.023212 | 0.023212 | 0.023212 | 0.0 | 2.97 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.10 Other | | 0.0691 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 642766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642766 -514.94613 -514.94613 342.5345 -27.675359 31.707547 1023.5713 -514.94613 0 642800 -514.9491 -514.9491 41.219681 96.633292 -21.322584 48.348335 -514.9491 0 642900 -514.94928 -514.94928 -0.51236066 1.5226132 -3.7918009 0.73210575 -514.94928 0 643000 -514.94928 -514.94928 0.1781714 -1.6185972 1.0909167 1.0621948 -514.94928 0 643100 -514.94928 -514.94928 0.012032593 0.028368947 -0.012133659 0.01986249 -514.94928 0 643115 -514.94928 -514.94928 -0.013761836 -0.04980076 -0.012865844 0.021381096 -514.94928 0 Loop time of 0.480261 on 1 procs for 349 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 = -514.946131563 -514.949277553 -514.949277553 Force two-norm initial, final = 0.854473 4.44763e-05 Force max component initial, final = 0.811839 3.95114e-05 Final line search alpha, max atom move = 1 3.95114e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38685 | 0.38685 | 0.38685 | 0.0 | 80.55 Neigh | 0.031667 | 0.031667 | 0.031667 | 0.0 | 6.59 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 2.60 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.07 Other | | 0.04881 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 643115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643115 -514.90461 -514.90461 292.2944 38.641967 41.98055 796.26067 -514.90461 0 643200 -514.9065 -514.9065 -34.703114 -41.000975 -41.341384 -21.766983 -514.9065 0 643300 -514.90654 -514.90654 -8.2331286 -3.1295043 -5.3255367 -16.244345 -514.90654 0 643400 -514.90654 -514.90654 -1.4755533 -1.2103084 -3.8280301 0.61167864 -514.90654 0 643500 -514.90654 -514.90654 -0.049717729 -0.077955393 -0.054536087 -0.016661708 -514.90654 0 643600 -514.90654 -514.90654 0.027225275 0.019218236 0.027908781 0.034548809 -514.90654 0 643700 -514.90654 -514.90654 0.00058837451 0.001650737 0.00044818808 -0.00033380151 -514.90654 0 643720 -514.90654 -514.90654 0.00035343244 -0.0010889905 0.00052533898 0.0016239488 -514.90654 0 Loop time of 0.789146 on 1 procs for 605 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 = -514.904612172 -514.906542438 -514.906542438 Force two-norm initial, final = 0.665486 2.0722e-06 Force max component initial, final = 0.631728 1.28841e-06 Final line search alpha, max atom move = 1 1.28841e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63814 | 0.63814 | 0.63814 | 0.0 | 80.86 Neigh | 0.056963 | 0.056963 | 0.056963 | 0.0 | 7.22 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 2.80 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.08 Other | | 0.07114 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643720 -514.87806 -514.87806 249.48184 119.72408 52.218273 576.50316 -514.87806 0 643800 -514.87908 -514.87908 -7.048598 -1.6091447 -10.939475 -8.5971739 -514.87908 0 643900 -514.87909 -514.87909 -1.6021409 -0.30786971 -4.2487091 -0.24984388 -514.87909 0 644000 -514.87909 -514.87909 -0.45313977 -1.0491495 0.10878263 -0.41905243 -514.87909 0 644100 -514.87909 -514.87909 -0.0067657322 -0.023503107 -0.03168423 0.034890141 -514.87909 0 644178 -514.87909 -514.87909 0.00026821564 0.001063697 -0.00044929149 0.0001902414 -514.87909 0 Loop time of 0.649396 on 1 procs for 458 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 = -514.878060181 -514.879088799 -514.879088799 Force two-norm initial, final = 0.491496 3.53939e-06 Force max component initial, final = 0.45749 8.44245e-07 Final line search alpha, max atom move = 1 8.44245e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55102 | 0.55102 | 0.55102 | 0.0 | 84.85 Neigh | 0.018993 | 0.018993 | 0.018993 | 0.0 | 2.92 Comm | 0.037922 | 0.037922 | 0.037922 | 0.0 | 5.84 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.07 Other | | 0.04094 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 644178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644178 -514.86506 -514.86506 106.80748 -15.974366 46.94045 289.45636 -514.86506 0 644200 -514.86529 -514.86529 47.791781 50.267597 45.050328 48.057418 -514.86529 0 644300 -514.86532 -514.86532 2.0765593 1.6598639 0.21899704 4.3508169 -514.86532 0 644400 -514.86532 -514.86532 0.027596316 0.042618209 0.02658029 0.013590447 -514.86532 0 644500 -514.86532 -514.86532 -0.0010850352 -0.00021725416 -0.00047742266 -0.0025604288 -514.86532 0 644600 -514.86532 -514.86532 -1.1776762e-05 -1.4152087e-05 -9.9547059e-06 -1.1223491e-05 -514.86532 0 644699 -514.86532 -514.86532 1.423721e-08 7.3018922e-09 2.4633338e-08 1.0776399e-08 -514.86532 0 Loop time of 1.12037 on 1 procs for 521 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 = -514.865061519 -514.865324279 -514.865324279 Force two-norm initial, final = 0.24453 2.52788e-11 Force max component initial, final = 0.229747 1.95534e-11 Final line search alpha, max atom move = 1 1.95534e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95163 | 0.95163 | 0.95163 | 0.0 | 84.94 Neigh | 0.045897 | 0.045897 | 0.045897 | 0.0 | 4.10 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 2.35 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.05 Other | | 0.09591 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 644699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644699 -514.86281 -514.86281 13.291862 1.699027 -9.715001 47.89156 -514.86281 0 644700 -514.86281 -514.86281 -12.195481 -12.052538 -15.115375 -9.4185298 -514.86281 0 644800 -514.86282 -514.86282 0.15171893 0.44339351 0.17960418 -0.1678409 -514.86282 0 644900 -514.86282 -514.86282 0.025481661 0.044699917 0.049865142 -0.018120077 -514.86282 0 645000 -514.86282 -514.86282 0.0045692213 0.015077262 0.0044335344 -0.0058031326 -514.86282 0 645100 -514.86282 -514.86282 7.1661734e-05 -5.8874425e-05 0.00027719842 -3.3387947e-06 -514.86282 0 645200 -514.86282 -514.86282 1.8246518e-08 -1.0302237e-07 1.0253887e-07 5.522305e-08 -514.86282 0 645221 -514.86282 -514.86282 1.1508034e-08 3.7411939e-08 2.4125997e-09 -5.3004369e-09 -514.86282 0 Loop time of 1.05642 on 1 procs for 522 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 = -514.862808407 -514.862815847 -514.862815847 Force two-norm initial, final = 0.0407428 4.00415e-11 Force max component initial, final = 0.0380158 2.96975e-11 Final line search alpha, max atom move = 1 2.96975e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91244 | 0.91244 | 0.91244 | 0.0 | 86.37 Neigh | 0.011953 | 0.011953 | 0.011953 | 0.0 | 1.13 Comm | 0.034537 | 0.034537 | 0.034537 | 0.0 | 3.27 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.05 Other | | 0.09687 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 645221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645221 -514.87125 -514.87125 -57.007578 29.790997 -29.161418 -171.65231 -514.87125 0 645300 -514.87135 -514.87135 2.0843467 1.3998858 2.8379239 2.0152304 -514.87135 0 645400 -514.87135 -514.87135 0.033624948 -0.1114995 0.16494516 0.047429181 -514.87135 0 645500 -514.87135 -514.87135 -0.2674885 -0.25930131 -0.14935957 -0.39380461 -514.87135 0 645600 -514.87135 -514.87135 -0.013542475 -0.010475593 -0.016123205 -0.014028628 -514.87135 0 645700 -514.87135 -514.87135 -0.00037120062 -0.00037757918 -0.00043471811 -0.00030130457 -514.87135 0 645800 -514.87135 -514.87135 -2.375929e-05 -5.6841932e-06 -4.2457524e-05 -2.3136152e-05 -514.87135 0 645900 -514.87135 -514.87135 1.2612889e-07 1.6196151e-07 1.0666794e-07 1.0975723e-07 -514.87135 0 645908 -514.87135 -514.87135 6.7362227e-09 -1.0474079e-08 7.9981498e-09 2.2684597e-08 -514.87135 0 Loop time of 1.23016 on 1 procs for 687 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 = -514.871253517 -514.871349992 -514.871349992 Force two-norm initial, final = 0.146929 4.87131e-11 Force max component initial, final = 0.136258 1.80071e-11 Final line search alpha, max atom move = 1 1.80071e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0701 | 1.0701 | 1.0701 | 0.0 | 86.99 Neigh | 0.02792 | 0.02792 | 0.02792 | 0.0 | 2.27 Comm | 0.034187 | 0.034187 | 0.034187 | 0.0 | 2.78 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.05 Other | | 0.09714 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 645908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645908 -514.89156 -514.89156 -184.58529 -46.590071 -76.770362 -430.39545 -514.89156 0 646000 -514.89217 -514.89217 1.6846691 -5.0180864 7.2512855 2.8208081 -514.89217 0 646100 -514.89217 -514.89217 -0.37579625 0.010569592 0.37948938 -1.5174477 -514.89217 0 646200 -514.89217 -514.89217 0.57184283 0.58784607 1.031752 0.095930449 -514.89217 0 646300 -514.89217 -514.89217 -0.0064567696 0.066767376 0.033616164 -0.11975385 -514.89217 0 646400 -514.89217 -514.89217 -0.0033725605 -0.082838511 -0.03412415 0.10684498 -514.89217 0 646416 -514.89217 -514.89217 -0.0011847579 -0.012360649 0.0035361194 0.0052702556 -514.89217 0 Loop time of 0.552961 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.891556713 -514.892170581 -514.892170581 Force two-norm initial, final = 0.365837 2.38104e-05 Force max component initial, final = 0.34163 9.80992e-06 Final line search alpha, max atom move = 1 9.80992e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45856 | 0.45856 | 0.45856 | 0.0 | 82.93 Neigh | 0.029174 | 0.029174 | 0.029174 | 0.0 | 5.28 Comm | 0.016777 | 0.016777 | 0.016777 | 0.0 | 3.03 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.10 Other | | 0.04782 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 646416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646416 -514.92668 -514.92668 -259.6989 -62.017669 -66.734074 -650.34495 -514.92668 0 646500 -514.9281 -514.9281 0.77838496 10.283659 -7.4762884 -0.47221547 -514.9281 0 646600 -514.92811 -514.92811 -2.4676458 -2.2740237 -2.2636261 -2.8652877 -514.92811 0 646700 -514.92811 -514.92811 -0.15615424 -1.0320492 0.54082056 0.02276589 -514.92811 0 646800 -514.92811 -514.92811 0.19576844 0.091183967 0.18876763 0.30735372 -514.92811 0 646900 -514.92811 -514.92811 0.02352995 0.072464685 -0.049157423 0.047282587 -514.92811 0 646947 -514.92811 -514.92811 -0.079275874 -0.019913859 -0.16359121 -0.054322551 -514.92811 0 Loop time of 1.02475 on 1 procs for 531 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 = -514.926683873 -514.928106556 -514.928106556 Force two-norm initial, final = 0.547337 0.000146451 Force max component initial, final = 0.516137 0.000129805 Final line search alpha, max atom move = 1 0.000129805 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89291 | 0.89291 | 0.89291 | 0.0 | 87.13 Neigh | 0.043086 | 0.043086 | 0.043086 | 0.0 | 4.20 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 2.32 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.06 Other | | 0.06426 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 646947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646947 -514.97686 -514.97686 -295.8456 7.957919 -56.97041 -838.52432 -514.97686 0 647000 -514.97921 -514.97921 -23.749686 -76.015792 -6.6539587 11.420694 -514.97921 0 647100 -514.97927 -514.97927 0.55533938 1.0910475 13.368494 -12.793524 -514.97927 0 647200 -514.97927 -514.97927 -0.61375867 1.3814943 0.5968021 -3.8195724 -514.97927 0 647300 -514.97927 -514.97927 0.453204 2.1219728 1.6712517 -2.4336125 -514.97927 0 647400 -514.97927 -514.97927 0.029286324 0.061526913 -0.063613847 0.089945907 -514.97927 0 647459 -514.97927 -514.97927 -0.01748789 -0.041902947 0.0088051137 -0.019365836 -514.97927 0 Loop time of 0.687956 on 1 procs for 512 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 = -514.97686227 -514.979270542 -514.979270542 Force two-norm initial, final = 0.701552 4.16313e-05 Force max component initial, final = 0.665335 3.32388e-05 Final line search alpha, max atom move = 1 3.32388e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56513 | 0.56513 | 0.56513 | 0.0 | 82.15 Neigh | 0.050158 | 0.050158 | 0.050158 | 0.0 | 7.29 Comm | 0.019463 | 0.019463 | 0.019463 | 0.0 | 2.83 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.08 Other | | 0.05257 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647459 -515.0418 -515.0418 -335.01801 63.905022 -46.581376 -1022.3777 -515.0418 0 647500 -515.04514 -515.04514 50.383618 -19.374183 88.208158 82.31688 -515.04514 0 647600 -515.04543 -515.04543 -42.075622 -45.680514 -18.420224 -62.126127 -515.04543 0 647700 -515.04546 -515.04546 -0.3180293 -1.3703807 1.2889358 -0.87264299 -515.04546 0 647800 -515.04546 -515.04546 0.80220653 0.7724843 1.1034119 0.53072341 -515.04546 0 647900 -515.04546 -515.04546 -0.0068043374 -0.0066470133 -0.0088794307 -0.0048865681 -515.04546 0 648000 -515.04546 -515.04546 -4.897439e-05 4.3362029e-05 -8.7193521e-05 -0.00010309168 -515.04546 0 648100 -515.04546 -515.04546 -2.0084262e-05 -3.6464246e-05 -1.9902156e-05 -3.8863844e-06 -515.04546 0 648200 -515.04546 -515.04546 -7.9135401e-09 -6.4109167e-09 -1.6666208e-08 -6.63496e-10 -515.04546 0 648286 -515.04546 -515.04546 7.7998417e-09 9.7384024e-09 5.2185598e-09 8.4425628e-09 -515.04546 0 Loop time of 1.31781 on 1 procs for 827 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 = -515.04180426 -515.045456433 -515.045456433 Force two-norm initial, final = 0.856459 1.40566e-11 Force max component initial, final = 0.811003 7.72225e-12 Final line search alpha, max atom move = 1 7.72225e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 79.88 Neigh | 0.14537 | 0.14537 | 0.14537 | 0.0 | 11.03 Comm | 0.026877 | 0.026877 | 0.026877 | 0.0 | 2.04 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.06 Other | | 0.09198 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648286 -515.12126 -515.12126 -399.83091 96.084494 -55.764337 -1239.8129 -515.12126 0 648300 -515.12559 -515.12559 -33.396236 -58.692299 -8.7779182 -32.71849 -515.12559 0 648400 -515.12646 -515.12646 -3.2428838 3.8655057 -3.1153449 -10.478812 -515.12646 0 648500 -515.12649 -515.12649 11.857526 7.4182651 16.021185 12.133129 -515.12649 0 648600 -515.12649 -515.12649 0.063155555 0.53542011 -0.26658239 -0.079371057 -515.12649 0 648700 -515.12649 -515.12649 -0.042715551 -0.16246916 0.21752763 -0.18320512 -515.12649 0 648800 -515.12649 -515.12649 -0.00079680533 0.0011026751 -0.003180294 -0.00031279707 -515.12649 0 648900 -515.12649 -515.12649 -0.00015988686 -0.0008275334 -0.00017726932 0.00052514213 -515.12649 0 649000 -515.12649 -515.12649 -3.519003e-07 1.4679209e-06 6.9777943e-07 -3.2214013e-06 -515.12649 0 649100 -515.12649 -515.12649 2.6132055e-08 2.5813963e-08 3.3136579e-08 1.9445622e-08 -515.12649 0 649150 -515.12649 -515.12649 -5.319414e-08 -9.3024652e-08 -5.1257311e-08 -1.5300457e-08 -515.12649 0 Loop time of 1.79046 on 1 procs for 864 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 = -515.121262349 -515.126494656 -515.126494656 Force two-norm initial, final = 1.03805 8.60427e-11 Force max component initial, final = 0.983184 7.37368e-11 Final line search alpha, max atom move = 1 7.37368e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4902 | 1.4902 | 1.4902 | 0.0 | 83.23 Neigh | 0.065217 | 0.065217 | 0.065217 | 0.0 | 3.64 Comm | 0.061353 | 0.061353 | 0.061353 | 0.0 | 3.43 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.05 Other | | 0.1726 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 649150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649150 -515.2152 -515.2152 -495.96566 99.152141 -79.770922 -1507.2782 -515.2152 0 649200 -515.22218 -515.22218 -186.28689 -75.778646 -314.20065 -168.88138 -515.22218 0 649300 -515.22245 -515.22245 -9.0929177 -3.1493826 -1.3767269 -22.752644 -515.22245 0 649400 -515.22246 -515.22246 1.7231611 2.3640964 1.0784934 1.7268936 -515.22246 0 649500 -515.22246 -515.22246 0.14638786 0.30013258 -0.25634509 0.39537609 -515.22246 0 649600 -515.22246 -515.22246 0.050360443 0.064288934 0.034889336 0.05190306 -515.22246 0 649700 -515.22246 -515.22246 0.0021297227 -0.0014883947 0.0031289698 0.0047485931 -515.22246 0 649800 -515.22246 -515.22246 5.3045113e-05 0.00040094771 -2.6708423e-05 -0.00021510395 -515.22246 0 649900 -515.22246 -515.22246 -3.3340509e-08 -3.262502e-07 1.408366e-07 8.5392078e-08 -515.22246 0 649993 -515.22246 -515.22246 -4.7524898e-09 -8.0829277e-08 -8.0874056e-09 7.4659213e-08 -515.22246 0 Loop time of 1.73851 on 1 procs for 843 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.215202164 -515.22245597 -515.22245597 Force two-norm initial, final = 1.25702 8.77066e-11 Force max component initial, final = 1.19486 6.4042e-11 Final line search alpha, max atom move = 1 6.4042e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4547 | 1.4547 | 1.4547 | 0.0 | 83.68 Neigh | 0.07189 | 0.07189 | 0.07189 | 0.0 | 4.14 Comm | 0.041646 | 0.041646 | 0.041646 | 0.0 | 2.40 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.05 Other | | 0.1693 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 649993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649993 -515.32267 -515.32267 -561.23915 93.859462 -52.589299 -1724.9876 -515.32267 0 650000 -515.32908 -515.32908 -551.83973 -442.54529 -694.61629 -518.35761 -515.32908 0 650100 -515.33188 -515.33188 12.99515 37.438691 -63.823478 65.370237 -515.33188 0 650200 -515.33198 -515.33198 -3.0145784 -4.7608823 -4.6267173 0.3438644 -515.33198 0 650300 -515.33198 -515.33198 -1.2860399 -2.3008181 -0.67216054 -0.88514105 -515.33198 0 650400 -515.33198 -515.33198 -2.026133 -0.24564695 -0.21212628 -5.6206259 -515.33198 0 650500 -515.33198 -515.33198 0.11176669 0.099495905 0.10151938 0.1342848 -515.33198 0 650600 -515.33198 -515.33198 0.14740565 0.23843034 -0.04993222 0.25371882 -515.33198 0 650700 -515.33198 -515.33198 0.038073655 -0.42163699 0.45026339 0.085594565 -515.33198 0 650800 -515.33198 -515.33198 0.00012273931 -9.7692713e-05 -7.3144798e-06 0.00047322513 -515.33198 0 650895 -515.33198 -515.33198 -4.6500531e-05 -5.5807546e-05 -2.8705392e-05 -5.4988656e-05 -515.33198 0 Loop time of 1.27826 on 1 procs for 902 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 = -515.322671611 -515.331983388 -515.331983388 Force two-norm initial, final = 1.43363 7.0651e-08 Force max component initial, final = 1.36689 4.41961e-08 Final line search alpha, max atom move = 1 4.41961e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 78.62 Neigh | 0.12532 | 0.12532 | 0.12532 | 0.0 | 9.80 Comm | 0.041809 | 0.041809 | 0.041809 | 0.0 | 3.27 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.07 Other | | 0.105 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 650895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650895 -515.44234 -515.44234 -685.20988 15.667692 -29.971851 -2041.3255 -515.44234 0 650900 -515.45038 -515.45038 -22.185292 211.80556 458.63456 -736.99599 -515.45038 0 651000 -515.45498 -515.45498 -48.851222 -66.798543 -12.769979 -66.985144 -515.45498 0 651100 -515.45503 -515.45503 0.17965112 4.0941178 -3.0997254 -0.45543908 -515.45503 0 651200 -515.45503 -515.45503 -0.20780074 -0.83424868 -6.1809657 6.3918122 -515.45503 0 651300 -515.45503 -515.45503 0.042983206 0.029266776 0.033364704 0.066318137 -515.45503 0 651400 -515.45503 -515.45503 0.00037227881 -0.0001025977 -0.0025298102 0.0037492444 -515.45503 0 651500 -515.45503 -515.45503 3.9239327e-06 2.8879055e-05 -2.1624918e-05 4.5176615e-06 -515.45503 0 Loop time of 0.910662 on 1 procs for 605 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 = -515.442337072 -515.455030576 -515.455030576 Force two-norm initial, final = 1.68496 3.0313e-08 Force max component initial, final = 1.61684 2.28575e-08 Final line search alpha, max atom move = 1 2.28575e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75214 | 0.75214 | 0.75214 | 0.0 | 82.59 Neigh | 0.042397 | 0.042397 | 0.042397 | 0.0 | 4.66 Comm | 0.020012 | 0.020012 | 0.020012 | 0.0 | 2.20 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.07 Other | | 0.09541 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 651500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651500 -515.57776 -515.57776 -734.56239 -67.394775 -19.278806 -2117.0136 -515.57776 0 651600 -515.59158 -515.59158 -9.3188297 -13.44268 -29.858331 15.344521 -515.59158 0 651700 -515.59163 -515.59163 0.27893939 0.10902996 0.33917323 0.38861497 -515.59163 0 651800 -515.59163 -515.59163 2.1640071 3.4720107 -0.38732671 3.4073372 -515.59163 0 651900 -515.59163 -515.59163 0.03007876 0.041457427 0.026911228 0.021867625 -515.59163 0 651941 -515.59163 -515.59163 -0.0032610274 -0.0068323797 0.013239784 -0.016190487 -515.59163 0 Loop time of 0.92947 on 1 procs for 441 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 = -515.577757423 -515.591630906 -515.591630906 Force two-norm initial, final = 1.75172 2.79523e-05 Force max component initial, final = 1.67584 1.28181e-05 Final line search alpha, max atom move = 1 1.28181e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79052 | 0.79052 | 0.79052 | 0.0 | 85.05 Neigh | 0.087133 | 0.087133 | 0.087133 | 0.0 | 9.37 Comm | 0.014703 | 0.014703 | 0.014703 | 0.0 | 1.58 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.05 Other | | 0.03663 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 95 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 : 651941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651941 -515.72089 -515.72089 -741.68605 -145.53957 10.5593 -2090.0779 -515.72089 0 652000 -515.73422 -515.73422 17.328305 23.913436 -83.305064 111.37654 -515.73422 0 652100 -515.73468 -515.73468 20.990871 17.601807 24.530798 20.840008 -515.73468 0 652200 -515.73469 -515.73469 -0.082747973 0.11662191 -3.5069996 3.1421338 -515.73469 0 652300 -515.73469 -515.73469 -2.8195248 -1.914332 2.3689786 -8.913221 -515.73469 0 652400 -515.73469 -515.73469 0.39411901 0.98290264 0.062072883 0.13738152 -515.73469 0 652500 -515.73469 -515.73469 0.034132033 0.054293198 -0.073254579 0.12135748 -515.73469 0 652600 -515.73469 -515.73469 0.02202703 -0.052655071 -0.049065617 0.16780178 -515.73469 0 652700 -515.73469 -515.73469 0.0044049838 0.0015097461 0.010375049 0.0013301563 -515.73469 0 652800 -515.73469 -515.73469 1.5696258e-08 -2.9088294e-07 -2.3169562e-07 5.6966734e-07 -515.73469 0 652845 -515.73469 -515.73469 1.8855629e-09 -6.2348804e-09 5.1460143e-10 1.1376968e-08 -515.73469 0 Loop time of 1.60003 on 1 procs for 904 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 = -515.720888891 -515.734692631 -515.734692631 Force two-norm initial, final = 1.7359 1.47515e-11 Force max component initial, final = 1.65358 9.00221e-12 Final line search alpha, max atom move = 1 9.00221e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3669 | 1.3669 | 1.3669 | 0.0 | 85.43 Neigh | 0.061851 | 0.061851 | 0.061851 | 0.0 | 3.87 Comm | 0.059127 | 0.059127 | 0.059127 | 0.0 | 3.70 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.06 Other | | 0.111 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 130 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 : 652845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652845 -515.86266 -515.86266 -688.53328 -212.52087 81.391587 -1934.4706 -515.86266 0 652900 -515.87423 -515.87423 11.339995 25.910249 22.606286 -14.496549 -515.87423 0 653000 -515.87459 -515.87459 15.54605 26.733562 20.203778 -0.29919089 -515.87459 0 653100 -515.8746 -515.8746 4.1479357 5.9359742 2.4274256 4.0804073 -515.8746 0 653200 -515.8746 -515.8746 -0.92369035 -0.68235595 -1.1326283 -0.95608681 -515.8746 0 653300 -515.8746 -515.8746 0.13041165 -0.067690763 0.2667807 0.19214503 -515.8746 0 653400 -515.8746 -515.8746 -0.0057916757 0.00070494525 -0.0072709299 -0.010809042 -515.8746 0 653473 -515.8746 -515.8746 -5.7575743e-05 -0.00011347583 -4.4977587e-05 -1.4273813e-05 -515.8746 0 Loop time of 1.00917 on 1 procs for 628 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 = -515.862659075 -515.874604551 -515.874604551 Force two-norm initial, final = 1.61599 1.07339e-07 Force max component initial, final = 1.52964 8.96762e-08 Final line search alpha, max atom move = 1 8.96762e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80841 | 0.80841 | 0.80841 | 0.0 | 80.11 Neigh | 0.086341 | 0.086341 | 0.086341 | 0.0 | 8.56 Comm | 0.023717 | 0.023717 | 0.023717 | 0.0 | 2.35 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.07 Other | | 0.08992 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653473 -515.9888 -515.9888 -574.43146 -279.30761 187.24246 -1631.2292 -515.9888 0 653500 -515.99657 -515.99657 45.76175 153.44542 -73.589599 57.429432 -515.99657 0 653600 -515.9973 -515.9973 -1.7366652 5.5072754 2.2862631 -13.003534 -515.9973 0 653700 -515.99734 -515.99734 11.085513 20.175885 0.34970802 12.730946 -515.99734 0 653800 -515.99734 -515.99734 -3.0997137 -3.1735132 0.51932317 -6.6449512 -515.99734 0 653900 -515.99735 -515.99735 -0.11450308 -0.17698451 0.019376904 -0.18590165 -515.99735 0 654000 -515.99735 -515.99735 -0.00045157937 -0.0029445542 -0.00053046861 0.0021202848 -515.99735 0 654100 -515.99735 -515.99735 -0.00013868034 -0.00023634903 -0.00016056646 -1.9125535e-05 -515.99735 0 654200 -515.99735 -515.99735 -2.6963855e-05 -2.6796128e-05 -2.5690513e-05 -2.8404923e-05 -515.99735 0 654209 -515.99735 -515.99735 8.8936379e-07 4.9467043e-08 1.785631e-06 8.3299334e-07 -515.99735 0 Loop time of 1.3963 on 1 procs for 736 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 = -515.98880465 -515.997345521 -515.997345521 Force two-norm initial, final = 1.38202 3.74895e-09 Force max component initial, final = 1.28925 1.4106e-09 Final line search alpha, max atom move = 1 1.4106e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1721 | 1.1721 | 1.1721 | 0.0 | 83.94 Neigh | 0.056182 | 0.056182 | 0.056182 | 0.0 | 4.02 Comm | 0.067603 | 0.067603 | 0.067603 | 0.0 | 4.84 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.09938 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 654209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654209 -516.08488 -516.08488 -422.86654 -367.53032 298.7458 -1199.8151 -516.08488 0 654300 -516.08949 -516.08949 -5.4721747 28.550022 -19.177965 -25.788582 -516.08949 0 654400 -516.08951 -516.08951 -0.22117223 0.027292021 0.015864951 -0.70667366 -516.08951 0 654500 -516.08951 -516.08951 0.19656746 0.14120029 -0.93180839 1.3803105 -516.08951 0 654600 -516.08951 -516.08951 -0.0010431258 -0.011682412 0.010783277 -0.0022302429 -516.08951 0 654700 -516.08951 -516.08951 7.1312533e-05 0.00047458506 0.00018673591 -0.00044738338 -516.08951 0 654800 -516.08951 -516.08951 4.6826091e-06 3.2350856e-06 5.8801001e-06 4.9326417e-06 -516.08951 0 654865 -516.08951 -516.08951 6.6933491e-09 -1.1597692e-08 4.1470271e-08 -9.7925326e-09 -516.08951 0 Loop time of 1.24734 on 1 procs for 656 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 = -516.084879881 -516.089511328 -516.089511328 Force two-norm initial, final = 1.06653 4.14977e-11 Force max component initial, final = 0.947928 3.27496e-11 Final line search alpha, max atom move = 1 3.27496e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 83.81 Neigh | 0.074374 | 0.074374 | 0.074374 | 0.0 | 5.96 Comm | 0.042564 | 0.042564 | 0.042564 | 0.0 | 3.41 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.08419 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654865 -516.14071 -516.14071 -244.3017 -452.3332 402.45793 -683.02983 -516.14071 0 654900 -516.14212 -516.14212 -49.740534 -16.183572 -3.6081408 -129.42989 -516.14212 0 655000 -516.14224 -516.14224 -5.3496307 -5.7885363 -11.937393 1.6770369 -516.14224 0 655100 -516.14225 -516.14225 0.72922032 2.0963133 -0.67450342 0.7658511 -516.14225 0 655200 -516.14225 -516.14225 0.69485736 -0.808826 0.13876472 2.7546334 -516.14225 0 655300 -516.14225 -516.14225 0.093024058 -0.096824272 0.30882715 0.067069294 -516.14225 0 655400 -516.14225 -516.14225 0.0030729439 0.003004967 0.00090067344 0.0053131912 -516.14225 0 655500 -516.14225 -516.14225 -0.0007903864 -0.00077178734 -0.00087929725 -0.0007200746 -516.14225 0 655600 -516.14225 -516.14225 -3.0680217e-07 2.3844299e-06 5.0221455e-06 -8.3269819e-06 -516.14225 0 655605 -516.14225 -516.14225 1.9919576e-08 5.8846786e-08 5.2322897e-07 -5.2231702e-07 -516.14225 0 Loop time of 1.15299 on 1 procs for 740 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 = -516.140708136 -516.142245359 -516.142245359 Force two-norm initial, final = 0.743236 6.34917e-09 Force max component initial, final = 0.539496 1.58023e-09 Final line search alpha, max atom move = 1 1.58023e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96565 | 0.96565 | 0.96565 | 0.0 | 83.75 Neigh | 0.073424 | 0.073424 | 0.073424 | 0.0 | 6.37 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 2.43 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.08 Other | | 0.08474 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 655605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655605 -516.15402 -516.15402 -60.898978 -507.9111 481.18279 -155.96863 -516.15402 0 655700 -516.15419 -516.15419 -0.72379701 -3.5597066 1.0320626 0.35625289 -516.15419 0 655800 -516.15419 -516.15419 0.024067434 0.17768033 -0.2316081 0.12613007 -516.15419 0 655875 -516.15419 -516.15419 0.0019135522 -0.088753748 -0.078994352 0.17348876 -516.15419 0 Loop time of 0.627708 on 1 procs for 270 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 = -516.154019533 -516.154190439 -516.154190439 Force two-norm initial, final = 0.567588 0.000201984 Force max component initial, final = 0.40112 0.000137014 Final line search alpha, max atom move = 1 0.000137014 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54762 | 0.54762 | 0.54762 | 0.0 | 87.24 Neigh | 0.016683 | 0.016683 | 0.016683 | 0.0 | 2.66 Comm | 0.019468 | 0.019468 | 0.019468 | 0.0 | 3.10 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.05 Other | | 0.04358 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 655875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655875 -516.13113 -516.13113 101.85864 -516.57463 521.64488 300.50568 -516.13113 0 655900 -516.13148 -516.13148 11.082641 10.155233 10.407901 12.684789 -516.13148 0 656000 -516.13151 -516.13151 0.070992962 0.82173715 0.2091392 -0.81789746 -516.13151 0 656100 -516.13151 -516.13151 -0.3056165 -0.50098285 0.78708351 -1.2029501 -516.13151 0 656200 -516.13151 -516.13151 0.02770257 -0.031929411 0.12326444 -0.0082273185 -516.13151 0 656300 -516.13151 -516.13151 9.3267901e-06 0.00031962199 -0.00031436112 2.2719495e-05 -516.13151 0 656400 -516.13151 -516.13151 3.7355355e-06 2.469079e-06 2.6472031e-06 6.0903243e-06 -516.13151 0 656500 -516.13151 -516.13151 1.715501e-09 -3.9514561e-08 -4.1480924e-08 8.6141988e-08 -516.13151 0 656529 -516.13151 -516.13151 1.365859e-08 1.0467653e-08 1.4301316e-08 1.6206802e-08 -516.13151 0 Loop time of 1.29612 on 1 procs for 654 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 = -516.131127822 -516.131508395 -516.131508395 Force two-norm initial, final = 0.631626 2.23955e-11 Force max component initial, final = 0.411952 1.27983e-11 Final line search alpha, max atom move = 1 1.27983e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1328 | 1.1328 | 1.1328 | 0.0 | 87.40 Neigh | 0.036645 | 0.036645 | 0.036645 | 0.0 | 2.83 Comm | 0.034363 | 0.034363 | 0.034363 | 0.0 | 2.65 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.05 Other | | 0.09159 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 656529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656529 -516.08379 -516.08379 225.68803 -473.56716 520.81057 629.82068 -516.08379 0 656600 -516.08503 -516.08503 -13.283405 -33.528831 6.096869 -12.418253 -516.08503 0 656700 -516.08506 -516.08506 -0.55165072 -0.56741364 -0.47800436 -0.60953417 -516.08506 0 656800 -516.08506 -516.08506 0.10447926 -0.039151014 0.19295661 0.15963217 -516.08506 0 656900 -516.08506 -516.08506 0.068542316 0.062545993 0.078649515 0.064431441 -516.08506 0 657000 -516.08506 -516.08506 -0.00019772978 -0.00017832347 -0.00022845015 -0.00018641573 -516.08506 0 657100 -516.08506 -516.08506 4.4883114e-08 4.5594159e-07 -2.0209688e-07 -1.1919537e-07 -516.08506 0 657181 -516.08506 -516.08506 -1.132927e-08 -1.8504097e-08 -1.4444114e-08 -1.0395969e-09 -516.08506 0 Loop time of 1.33127 on 1 procs for 652 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 = -516.08378826 -516.085055404 -516.085055404 Force two-norm initial, final = 0.764521 2.56005e-11 Force max component initial, final = 0.497408 1.46194e-11 Final line search alpha, max atom move = 1 1.46194e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 83.32 Neigh | 0.06776 | 0.06776 | 0.06776 | 0.0 | 5.09 Comm | 0.032055 | 0.032055 | 0.032055 | 0.0 | 2.41 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.06 Other | | 0.1214 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 657181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657181 -516.02481 -516.02481 304.74152 -385.19619 484.58897 814.83177 -516.02481 0 657200 -516.02662 -516.02662 16.428299 59.741355 67.800581 -78.257038 -516.02662 0 657300 -516.02679 -516.02679 -13.72321 -21.913304 -8.5432262 -10.713101 -516.02679 0 657400 -516.0268 -516.0268 -0.35127287 -0.12214135 -0.26694116 -0.66473611 -516.0268 0 657500 -516.0268 -516.0268 0.029121402 0.18439095 -0.037949097 -0.059077646 -516.0268 0 657600 -516.0268 -516.0268 0.00031418254 6.3906506e-05 0.00062696866 0.00025167246 -516.0268 0 657700 -516.0268 -516.0268 -1.2344605e-08 -2.1480586e-07 -2.0748368e-07 3.8525573e-07 -516.0268 0 657762 -516.0268 -516.0268 -3.8565643e-09 -6.4550138e-09 -1.0952997e-08 5.8383176e-09 -516.0268 0 Loop time of 0.790213 on 1 procs for 581 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 = -516.024809298 -516.026796258 -516.026796258 Force two-norm initial, final = 0.836057 1.98713e-11 Force max component initial, final = 0.643605 8.6517e-12 Final line search alpha, max atom move = 1 8.6517e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64365 | 0.64365 | 0.64365 | 0.0 | 81.45 Neigh | 0.047058 | 0.047058 | 0.047058 | 0.0 | 5.96 Comm | 0.033077 | 0.033077 | 0.033077 | 0.0 | 4.19 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.07 Other | | 0.06574 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 657762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657762 -515.96513 -515.96513 344.60186 -260.98769 424.27591 870.51735 -515.96513 0 657800 -515.96721 -515.96721 -0.36592668 -2.295133 10.596208 -9.3988551 -515.96721 0 657900 -515.96731 -515.96731 0.75941719 3.0870371 -1.5715798 0.76279431 -515.96731 0 658000 -515.96732 -515.96732 0.96968275 1.9807882 0.17371629 0.75454379 -515.96732 0 658100 -515.96732 -515.96732 -0.35572135 -0.093783075 -0.10184993 -0.87153106 -515.96732 0 658200 -515.96732 -515.96732 0.14406281 0.37786697 0.12612963 -0.071808164 -515.96732 0 658237 -515.96732 -515.96732 -0.0018539347 0.0012535047 0.011380546 -0.018195855 -515.96732 0 Loop time of 0.501763 on 1 procs for 475 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.965129896 -515.967315297 -515.967315297 Force two-norm initial, final = 0.823473 1.70355e-05 Force max component initial, final = 0.687709 1.43739e-05 Final line search alpha, max atom move = 1 1.43739e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41121 | 0.41121 | 0.41121 | 0.0 | 81.95 Neigh | 0.033614 | 0.033614 | 0.033614 | 0.0 | 6.70 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 3.01 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.09 Other | | 0.04131 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 658237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658237 -515.91295 -515.91295 356.59037 -108.36446 350.90602 827.22957 -515.91295 0 658300 -515.91481 -515.91481 7.3423381 3.7171282 8.404806 9.9050801 -515.91481 0 658400 -515.91486 -515.91486 -1.5526755 1.9766731 -2.0326208 -4.6020788 -515.91486 0 658500 -515.91486 -515.91486 -0.04490309 -2.6786136 1.3324627 1.2114416 -515.91486 0 658600 -515.91486 -515.91486 -0.058426671 0.29169271 -1.3254779 0.85850522 -515.91486 0 658700 -515.91486 -515.91486 -0.065049333 -0.1441545 0.050544655 -0.10153816 -515.91486 0 658743 -515.91486 -515.91486 0.032513001 0.049889087 0.026114135 0.02153578 -515.91486 0 Loop time of 0.557161 on 1 procs for 506 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 = -515.912948209 -515.914863037 -515.914863037 Force two-norm initial, final = 0.744759 4.85277e-05 Force max component initial, final = 0.653644 3.94311e-05 Final line search alpha, max atom move = 1 3.94311e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46525 | 0.46525 | 0.46525 | 0.0 | 83.50 Neigh | 0.034044 | 0.034044 | 0.034044 | 0.0 | 6.11 Comm | 0.01564 | 0.01564 | 0.01564 | 0.0 | 2.81 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.08 Other | | 0.04167 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 658743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658743 -515.87388 -515.87388 324.70072 6.5856929 265.82741 701.68905 -515.87388 0 658800 -515.87517 -515.87517 4.4621816 3.6797978 4.2489434 5.4578036 -515.87517 0 658900 -515.87521 -515.87521 -2.2396085 -4.6719383 4.4801942 -6.5270815 -515.87521 0 659000 -515.87521 -515.87521 0.31777076 2.0175681 -0.44675078 -0.61750505 -515.87521 0 659100 -515.87521 -515.87521 -0.71930299 -0.38060004 0.045215393 -1.8225243 -515.87521 0 659200 -515.87521 -515.87521 -0.0026270789 -0.0017293865 -0.0021307988 -0.0040210515 -515.87521 0 659300 -515.87521 -515.87521 -8.3677604e-05 -0.00010610612 0.00011543388 -0.00026036057 -515.87521 0 659400 -515.87521 -515.87521 -1.194011e-07 -3.990177e-06 9.1976591e-06 -5.5656854e-06 -515.87521 0 659425 -515.87521 -515.87521 -5.3832914e-07 -1.650118e-06 -5.3534418e-07 5.7047474e-07 -515.87521 0 Loop time of 0.798479 on 1 procs for 682 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 = -515.873882953 -515.87520686 -515.87520686 Force two-norm initial, final = 0.616795 1.89969e-09 Force max component initial, final = 0.554565 1.3044e-09 Final line search alpha, max atom move = 1 1.3044e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69047 | 0.69047 | 0.69047 | 0.0 | 86.47 Neigh | 0.025049 | 0.025049 | 0.025049 | 0.0 | 3.14 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 2.65 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.08 Other | | 0.06098 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 659425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659425 -515.84863 -515.84863 193.82718 -68.845675 163.19694 487.13026 -515.84863 0 659500 -515.84921 -515.84921 -2.2092976 -5.047029 -1.1332644 -0.44759946 -515.84921 0 659600 -515.84922 -515.84922 0.039595316 0.39140318 -0.2584538 -0.01416343 -515.84922 0 659700 -515.84922 -515.84922 0.0013161781 -0.0054430607 -0.0021391527 0.011530748 -515.84922 0 659783 -515.84922 -515.84922 0.00025167324 -0.0042140422 -0.00013807077 0.0051071327 -515.84922 0 Loop time of 0.357375 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848634312 -515.84921904 -515.84921904 Force two-norm initial, final = 0.42373 5.25367e-06 Force max component initial, final = 0.385069 4.03699e-06 Final line search alpha, max atom move = 1 4.03699e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29809 | 0.29809 | 0.29809 | 0.0 | 83.41 Neigh | 0.018705 | 0.018705 | 0.018705 | 0.0 | 5.23 Comm | 0.010475 | 0.010475 | 0.010475 | 0.0 | 2.93 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.09 Other | | 0.02973 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 659783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659783 -515.83536 -515.83536 97.982684 -59.85274 74.296807 279.50399 -515.83536 0 659800 -515.83548 -515.83548 4.3190823 -38.777881 47.457468 4.2776594 -515.83548 0 659900 -515.83551 -515.83551 -1.3316619 -1.0225248 -1.7738511 -1.1986099 -515.83551 0 660000 -515.83551 -515.83551 0.99491084 1.122712 1.0114299 0.8505906 -515.83551 0 660100 -515.83551 -515.83551 0.055991816 0.075175165 0.059056584 0.033743698 -515.83551 0 660200 -515.83551 -515.83551 -6.558897e-05 -6.9361556e-05 7.2557673e-05 -0.00019996303 -515.83551 0 660300 -515.83551 -515.83551 -1.3661457e-06 -1.3679536e-05 1.7766893e-05 -8.1857949e-06 -515.83551 0 660400 -515.83551 -515.83551 2.4629577e-08 2.6512774e-08 1.9386789e-08 2.7989169e-08 -515.83551 0 660438 -515.83551 -515.83551 -1.3722617e-08 -1.1611219e-08 -1.4194918e-08 -1.5361713e-08 -515.83551 0 Loop time of 0.683501 on 1 procs for 655 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 = -515.835359896 -515.835513891 -515.835513891 Force two-norm initial, final = 0.238643 2.73219e-11 Force max component initial, final = 0.22097 1.21443e-11 Final line search alpha, max atom move = 1 1.21443e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56902 | 0.56902 | 0.56902 | 0.0 | 83.25 Neigh | 0.012016 | 0.012016 | 0.012016 | 0.0 | 1.76 Comm | 0.031036 | 0.031036 | 0.031036 | 0.0 | 4.54 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.09 Other | | 0.07067 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 660438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660438 -515.8343 -515.8343 40.539283 35.518295 -5.4962185 91.595771 -515.8343 0 660500 -515.83431 -515.83431 -1.9068607 -2.4292168 -3.639313 0.34794766 -515.83431 0 660600 -515.83431 -515.83431 -0.18420864 0.42952493 -0.95094327 -0.031207566 -515.83431 0 660700 -515.83431 -515.83431 -0.11065601 0.29945993 -0.51576282 -0.11566515 -515.83431 0 660800 -515.83431 -515.83431 -0.051292281 -0.14524251 0.033115671 -0.041749998 -515.83431 0 660900 -515.83431 -515.83431 -0.00018930657 -0.00090272387 -0.00042104495 0.00075584912 -515.83431 0 661000 -515.83431 -515.83431 -3.8347642e-07 -3.1980455e-06 2.1396631e-06 -9.2046801e-08 -515.83431 0 661088 -515.83431 -515.83431 -1.271979e-08 -1.5404798e-08 -8.9589201e-09 -1.3795653e-08 -515.83431 0 Loop time of 1.37329 on 1 procs for 650 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834299457 -515.83430975 -515.83430975 Force two-norm initial, final = 0.0786323 2.44484e-11 Force max component initial, final = 0.072418 1.21796e-11 Final line search alpha, max atom move = 1 1.21796e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1665 | 1.1665 | 1.1665 | 0.0 | 84.95 Neigh | 0.0021563 | 0.0021563 | 0.0021563 | 0.0 | 0.16 Comm | 0.018924 | 0.018924 | 0.018924 | 0.0 | 1.38 Output | 0.0089974 | 0.0089974 | 0.0089974 | 0.0 | 0.66 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.176 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661088 -515.84516 -515.84516 -12.861608 129.4268 -82.315696 -85.695924 -515.84516 0 661100 -515.84526 -515.84526 3.5044454 -30.335032 1.5425424 39.305826 -515.84526 0 661200 -515.84527 -515.84527 0.38074864 0.58582547 1.2480093 -0.6915889 -515.84527 0 661268 -515.84527 -515.84527 0.01709243 0.027536834 -0.001126736 0.024867192 -515.84527 0 Loop time of 0.362937 on 1 procs for 180 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 = -515.845163837 -515.845269837 -515.845269837 Force two-norm initial, final = 0.150461 3.70818e-05 Force max component initial, final = 0.102331 2.17705e-05 Final line search alpha, max atom move = 1 2.17705e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31528 | 0.31528 | 0.31528 | 0.0 | 86.87 Neigh | 0.0097973 | 0.0097973 | 0.0097973 | 0.0 | 2.70 Comm | 0.0058167 | 0.0058167 | 0.0058167 | 0.0 | 1.60 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.05 Other | | 0.03183 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 661268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661268 -515.86828 -515.86828 -144.55169 27.487343 -170.73257 -290.40984 -515.86828 0 661300 -515.86876 -515.86876 3.2478987 7.3506603 20.707654 -18.314618 -515.86876 0 661400 -515.86879 -515.86879 6.9088737 1.2134353 8.5308074 10.982379 -515.86879 0 661500 -515.86879 -515.86879 -1.2979417 -1.1741774 -1.7882418 -0.93140592 -515.86879 0 661600 -515.86879 -515.86879 -0.0021297722 -0.00084549852 -0.0026326317 -0.0029111864 -515.86879 0 661700 -515.86879 -515.86879 -3.0951173e-05 -2.7259989e-05 -3.1656848e-05 -3.3936682e-05 -515.86879 0 661800 -515.86879 -515.86879 1.3585253e-08 8.5136707e-09 3.1458102e-08 7.8398789e-10 -515.86879 0 661804 -515.86879 -515.86879 1.221007e-08 3.1211823e-08 2.2437516e-08 -1.701913e-08 -515.86879 0 Loop time of 0.68557 on 1 procs for 536 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 = -515.868277723 -515.86878643 -515.86878643 Force two-norm initial, final = 0.291522 3.54303e-11 Force max component initial, final = 0.229608 2.46745e-11 Final line search alpha, max atom move = 1 2.46745e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53847 | 0.53847 | 0.53847 | 0.0 | 78.54 Neigh | 0.078373 | 0.078373 | 0.078373 | 0.0 | 11.43 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 2.66 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.08 Other | | 0.04985 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 661804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661804 -515.90474 -515.90474 -227.4426 27.601985 -258.75128 -451.17851 -515.90474 0 661900 -515.90581 -515.90581 -15.860442 -16.979638 -12.097863 -18.503825 -515.90581 0 662000 -515.90582 -515.90582 -0.26324038 -0.41191875 -0.15085352 -0.22694888 -515.90582 0 662100 -515.90582 -515.90582 -0.027623566 -0.045232722 -0.00075170642 -0.036886269 -515.90582 0 662200 -515.90582 -515.90582 0.0085717903 0.044995593 -0.011318182 -0.0079620401 -515.90582 0 662212 -515.90582 -515.90582 -0.050454359 -0.035215859 -0.087698915 -0.028448302 -515.90582 0 Loop time of 0.459833 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 = -515.90473603 -515.905819014 -515.905819014 Force two-norm initial, final = 0.4423 7.85231e-05 Force max component initial, final = 0.356681 6.93217e-05 Final line search alpha, max atom move = 1 6.93217e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3828 | 0.3828 | 0.3828 | 0.0 | 83.25 Neigh | 0.020595 | 0.020595 | 0.020595 | 0.0 | 4.48 Comm | 0.013923 | 0.013923 | 0.013923 | 0.0 | 3.03 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.09 Other | | 0.04196 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662212 -515.95151 -515.95151 -216.96074 186.49107 -324.35437 -513.01892 -515.95151 0 662300 -515.95289 -515.95289 -4.464113 25.933694 -29.243924 -10.082109 -515.95289 0 662400 -515.9529 -515.9529 0.50523481 0.89243824 0.20947294 0.41379325 -515.9529 0 662500 -515.9529 -515.9529 -0.48766258 -0.65065194 -0.59414363 -0.21819218 -515.9529 0 662600 -515.9529 -515.9529 -0.031594739 0.039823138 -0.078251018 -0.056356338 -515.9529 0 662665 -515.9529 -515.9529 0.00014860799 0.00062019136 0.00042140654 -0.00059577393 -515.9529 0 Loop time of 0.639117 on 1 procs for 453 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 = -515.951505012 -515.952902258 -515.952902258 Force two-norm initial, final = 0.533719 7.93844e-07 Force max component initial, final = 0.405502 4.90087e-07 Final line search alpha, max atom move = 1 4.90087e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54668 | 0.54668 | 0.54668 | 0.0 | 85.54 Neigh | 0.026035 | 0.026035 | 0.026035 | 0.0 | 4.07 Comm | 0.016555 | 0.016555 | 0.016555 | 0.0 | 2.59 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.08 Other | | 0.04923 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 662665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662665 -516.00197 -516.00197 -174.86093 324.04167 -374.65207 -473.9724 -516.00197 0 662700 -516.00326 -516.00326 -9.415706 12.695677 -33.453759 -7.4890368 -516.00326 0 662800 -516.00333 -516.00333 -1.0186905 -1.9124336 -10.094162 8.9505244 -516.00333 0 662900 -516.00333 -516.00333 -1.1046949 -1.7460338 -3.8367033 2.2686526 -516.00333 0 663000 -516.00333 -516.00333 0.17843427 0.34507583 0.093479832 0.096747138 -516.00333 0 663094 -516.00333 -516.00333 -0.00051323904 -0.00048417718 -0.00054997757 -0.00050556237 -516.00333 0 Loop time of 0.662598 on 1 procs for 429 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 = -516.001974793 -516.003333506 -516.003333506 Force two-norm initial, final = 0.571013 9.48523e-07 Force max component initial, final = 0.374578 4.34638e-07 Final line search alpha, max atom move = 1 4.34638e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50336 | 0.50336 | 0.50336 | 0.0 | 75.97 Neigh | 0.10272 | 0.10272 | 0.10272 | 0.0 | 15.50 Comm | 0.015729 | 0.015729 | 0.015729 | 0.0 | 2.37 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.07 Other | | 0.04027 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 663094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663094 -516.04753 -516.04753 -100.53959 438.07687 -410.68299 -329.01266 -516.04753 0 663100 -516.04824 -516.04824 -189.71498 -132.74478 -150.61352 -285.78664 -516.04824 0 663200 -516.04845 -516.04845 5.2622857 -0.77336346 3.6149409 12.94528 -516.04845 0 663300 -516.04846 -516.04846 0.29472104 -0.5200674 2.2472113 -0.84298076 -516.04846 0 663400 -516.04846 -516.04846 -0.035901042 0.59991962 -0.83954004 0.13191729 -516.04846 0 663500 -516.04846 -516.04846 -0.093289586 -0.15164005 0.03922157 -0.16745028 -516.04846 0 663600 -516.04846 -516.04846 -0.0026463145 -0.006266564 -0.0012947666 -0.00037761306 -516.04846 0 663698 -516.04846 -516.04846 4.4751004e-05 0.00026846969 0.00023450171 -0.00036871839 -516.04846 0 Loop time of 0.730592 on 1 procs for 604 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 = -516.047530856 -516.048455927 -516.048455927 Force two-norm initial, final = 0.561822 5.43117e-07 Force max component initial, final = 0.346163 2.9137e-07 Final line search alpha, max atom move = 1 2.9137e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61928 | 0.61928 | 0.61928 | 0.0 | 84.76 Neigh | 0.026574 | 0.026574 | 0.026574 | 0.0 | 3.64 Comm | 0.018404 | 0.018404 | 0.018404 | 0.0 | 2.52 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.08 Other | | 0.06565 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 663698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663698 -516.0775 -516.0775 -68.811874 474.16664 -443.2763 -237.32597 -516.0775 0 663700 -516.07761 -516.07761 -62.026954 -73.602086 -65.680897 -46.79788 -516.07761 0 663800 -516.07797 -516.07797 2.1772402 0.49640476 5.3227885 0.71252739 -516.07797 0 663900 -516.07797 -516.07797 1.5905888 2.7231041 -0.19265494 2.2413171 -516.07797 0 664000 -516.07797 -516.07797 -0.024398658 -0.47734214 0.90075992 -0.49661376 -516.07797 0 664100 -516.07797 -516.07797 0.25357006 0.24634187 0.3041146 0.2102537 -516.07797 0 664200 -516.07797 -516.07797 -0.0045084534 0.00058961005 -0.0072791577 -0.0068358126 -516.07797 0 664222 -516.07797 -516.07797 -0.0025446967 -0.0023142688 -0.0020075314 -0.0033122898 -516.07797 0 Loop time of 0.849979 on 1 procs for 524 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 = -516.077504744 -516.077971806 -516.077971806 Force two-norm initial, final = 0.554992 5.4748e-06 Force max component initial, final = 0.374648 2.61721e-06 Final line search alpha, max atom move = 1 2.61721e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.702 | 0.702 | 0.702 | 0.0 | 82.59 Neigh | 0.024807 | 0.024807 | 0.024807 | 0.0 | 2.92 Comm | 0.026621 | 0.026621 | 0.026621 | 0.0 | 3.13 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.06 Other | | 0.09592 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 664222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664222 -516.08215 -516.08215 -8.3717125 465.70967 -447.90335 -42.921455 -516.08215 0 664300 -516.08224 -516.08224 1.7148789 -0.19365117 2.6790416 2.6592463 -516.08224 0 664400 -516.08224 -516.08224 0.15689946 0.27923156 0.67960359 -0.48813676 -516.08224 0 664500 -516.08224 -516.08224 -0.083061655 -0.20693211 0.043882498 -0.086135352 -516.08224 0 664600 -516.08224 -516.08224 0.21897237 0.16724209 0.19764847 0.29202654 -516.08224 0 664647 -516.08224 -516.08224 -0.0098092512 0.013073984 0.010212149 -0.052713886 -516.08224 0 Loop time of 0.413708 on 1 procs for 425 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 = -516.082148746 -516.082240061 -516.082240061 Force two-norm initial, final = 0.511792 4.38367e-05 Force max component initial, final = 0.367945 4.16483e-05 Final line search alpha, max atom move = 1 4.16483e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36463 | 0.36463 | 0.36463 | 0.0 | 88.14 Neigh | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.37 Comm | 0.012259 | 0.012259 | 0.012259 | 0.0 | 2.96 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.10 Other | | 0.03483 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 664647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664647 -516.05262 -516.05262 42.279503 389.43242 -431.21377 168.61987 -516.05262 0 664700 -516.053 -516.053 -2.1322563 -2.6282204 -2.4938514 -1.2746972 -516.053 0 664800 -516.053 -516.053 0.18052143 0.3726743 -0.06932194 0.23821195 -516.053 0 664900 -516.053 -516.053 0.04600095 -0.46239753 0.44079654 0.15960383 -516.053 0 665000 -516.053 -516.053 0.0016630149 -0.043861764 -0.1013938 0.15024461 -516.053 0 665100 -516.053 -516.053 -0.00029126385 -0.0012797243 0.0017534413 -0.0013475085 -516.053 0 665200 -516.053 -516.053 -1.2663885e-06 -3.0179146e-06 -1.0425396e-07 -6.7699689e-07 -516.053 0 665271 -516.053 -516.053 -1.831299e-09 5.0203442e-09 -5.2448693e-09 -5.269372e-09 -516.053 0 Loop time of 0.566604 on 1 procs for 624 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.052619955 -516.053001263 -516.053001263 Force two-norm initial, final = 0.488042 1.62471e-11 Force max component initial, final = 0.340688 4.16303e-12 Final line search alpha, max atom move = 1 4.16303e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49082 | 0.49082 | 0.49082 | 0.0 | 86.62 Neigh | 0.010509 | 0.010509 | 0.010509 | 0.0 | 1.85 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 2.86 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.10 Other | | 0.04841 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 665271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665271 -515.9847 -515.9847 213.66709 336.9331 -367.66268 671.73084 -515.9847 0 665300 -515.98687 -515.98687 -42.56847 -52.22144 -27.264685 -48.219286 -515.98687 0 665400 -515.98697 -515.98697 1.2124751 1.1061581 1.6848386 0.84642872 -515.98697 0 665500 -515.98698 -515.98698 -0.36055969 0.46860782 -1.2243556 -0.32593129 -515.98698 0 665600 -515.98698 -515.98698 -0.15212677 -0.29438853 -0.03889589 -0.12309589 -515.98698 0 665700 -515.98698 -515.98698 0.025776271 0.036705994 0.016941186 0.023681633 -515.98698 0 665800 -515.98698 -515.98698 -6.1991789e-05 -8.1433267e-06 -0.0001478852 -2.9946844e-05 -515.98698 0 665900 -515.98698 -515.98698 -7.7842924e-07 -4.4515503e-07 -1.9874029e-07 -1.6913924e-06 -515.98698 0 666000 -515.98698 -515.98698 -8.4443767e-09 -1.1222832e-08 1.8689375e-08 -3.2799674e-08 -515.98698 0 666001 -515.98698 -515.98698 1.0180602e-08 7.979163e-09 1.1501599e-08 1.1061045e-08 -515.98698 0 Loop time of 0.689138 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98470295 -515.986975475 -515.986975475 Force two-norm initial, final = 0.703406 1.86249e-11 Force max component initial, final = 0.530732 9.0904e-12 Final line search alpha, max atom move = 1 9.0904e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59043 | 0.59043 | 0.59043 | 0.0 | 85.68 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 2.66 Comm | 0.020444 | 0.020444 | 0.020444 | 0.0 | 2.97 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.09 Other | | 0.05912 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 666001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666001 -515.88247 -515.88247 410.35622 270.69735 -270.90654 1231.2778 -515.88247 0 666100 -515.88835 -515.88835 12.986947 15.742938 18.696746 4.5211554 -515.88835 0 666200 -515.88839 -515.88839 -0.52653636 2.0143224 -2.2697502 -1.3241812 -515.88839 0 666300 -515.8884 -515.8884 0.18641742 -0.11244243 0.84382895 -0.17213427 -515.8884 0 666339 -515.8884 -515.8884 -0.0014443485 0.0013192216 -2.6585147e-05 -0.0056256818 -515.8884 0 Loop time of 0.341216 on 1 procs for 338 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882472523 -515.888395553 -515.888395553 Force two-norm initial, final = 1.0878 1.13146e-05 Force max component initial, final = 0.972981 4.44496e-06 Final line search alpha, max atom move = 1 4.44496e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27069 | 0.27069 | 0.27069 | 0.0 | 79.33 Neigh | 0.031709 | 0.031709 | 0.031709 | 0.0 | 9.29 Comm | 0.010972 | 0.010972 | 0.010972 | 0.0 | 3.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.09 Other | | 0.02748 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 666339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666339 -515.75785 -515.75785 569.97766 193.89399 -163.41239 1679.4514 -515.75785 0 666400 -515.76735 -515.76735 -8.499424 -11.240677 -11.718558 -2.5390366 -515.76735 0 666500 -515.76757 -515.76757 1.6528943 -0.84319692 3.487276 2.314604 -515.76757 0 666600 -515.76757 -515.76757 -0.40340966 9.0390291 -12.88379 2.6345319 -515.76757 0 666700 -515.76757 -515.76757 0.0040658064 -0.10303931 0.096006616 0.019230113 -515.76757 0 666800 -515.76757 -515.76757 1.0384619e-05 -3.8071553e-05 -4.1016856e-05 0.00011024226 -515.76757 0 666900 -515.76757 -515.76757 3.025599e-07 -4.5096066e-06 5.7911481e-06 -3.7386184e-07 -515.76757 0 666911 -515.76757 -515.76757 -9.4774261e-07 -6.5909498e-07 -1.1679289e-06 -1.0162039e-06 -515.76757 0 Loop time of 0.572573 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757850341 -515.767573232 -515.767573232 Force two-norm initial, final = 1.42887 1.76398e-09 Force max component initial, final = 1.32753 9.23611e-10 Final line search alpha, max atom move = 1 9.23611e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46562 | 0.46562 | 0.46562 | 0.0 | 81.32 Neigh | 0.041765 | 0.041765 | 0.041765 | 0.0 | 7.29 Comm | 0.017834 | 0.017834 | 0.017834 | 0.0 | 3.11 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.04671 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 666911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666911 -515.62427 -515.62427 665.21231 135.01288 -73.116156 1933.7402 -515.62427 0 667000 -515.63626 -515.63626 3.2800527 8.2952707 -18.852071 20.396959 -515.63626 0 667100 -515.63641 -515.63641 1.8343296 -0.033104031 0.63422601 4.9018669 -515.63641 0 667200 -515.63641 -515.63641 -3.5861655 -1.72916 -5.1012996 -3.9280371 -515.63641 0 667300 -515.63641 -515.63641 3.1706225 4.7165866 3.2501532 1.5451277 -515.63641 0 667400 -515.63641 -515.63641 -0.095164236 -0.10325926 -0.078959325 -0.10327412 -515.63641 0 667500 -515.63641 -515.63641 -0.012532752 -0.01550567 -0.019464941 -0.0026276453 -515.63641 0 667600 -515.63641 -515.63641 -0.0010445548 -0.00169056 -0.0010745718 -0.0003685327 -515.63641 0 667700 -515.63641 -515.63641 -4.9748499e-06 -2.7048391e-06 -2.5514041e-06 -9.6683065e-06 -515.63641 0 667800 -515.63641 -515.63641 1.8046469e-07 3.0012456e-07 -5.2685165e-08 2.9395466e-07 -515.63641 0 667821 -515.63641 -515.63641 1.2717273e-08 3.5908265e-08 3.3998453e-08 -3.1754898e-08 -515.63641 0 Loop time of 0.859201 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624269966 -515.636413982 -515.636413982 Force two-norm initial, final = 1.63015 4.82412e-11 Force max component initial, final = 1.52914 2.84114e-11 Final line search alpha, max atom move = 1 2.84114e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71901 | 0.71901 | 0.71901 | 0.0 | 83.68 Neigh | 0.04243 | 0.04243 | 0.04243 | 0.0 | 4.94 Comm | 0.025702 | 0.025702 | 0.025702 | 0.0 | 2.99 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.10 Other | | 0.07104 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 667821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667821 -515.49242 -515.49242 666.18533 11.129936 -40.71012 2028.1362 -515.49242 0 667900 -515.50512 -515.50512 -125.28347 -28.803599 -125.20435 -221.84247 -515.50512 0 668000 -515.50521 -515.50521 -3.0855363 -3.2059252 -5.895237 -0.15544671 -515.50521 0 668100 -515.50521 -515.50521 -0.29796123 0.24813525 -0.56187903 -0.58013992 -515.50521 0 668200 -515.50521 -515.50521 -0.86479283 -1.0397323 -0.63845227 -0.91619391 -515.50521 0 668300 -515.50521 -515.50521 -0.37033357 -0.22475529 -0.69904738 -0.18719803 -515.50521 0 668400 -515.50521 -515.50521 -0.2081533 -0.23145928 -0.20718219 -0.18581843 -515.50521 0 668500 -515.50521 -515.50521 -0.23734584 -0.080876832 -0.32427927 -0.30688141 -515.50521 0 668600 -515.50521 -515.50521 -0.024831952 -0.014936575 0.0035194884 -0.06307877 -515.50521 0 668700 -515.50521 -515.50521 -0.0020969981 0.0093165461 -0.010807671 -0.0047998691 -515.50521 0 668800 -515.50521 -515.50521 -0.00011425239 0.00012772997 1.7650493e-05 -0.00048813762 -515.50521 0 668900 -515.50521 -515.50521 -2.6643632e-06 0.00021983996 -0.0002080742 -1.9758846e-05 -515.50521 0 668988 -515.50521 -515.50521 -2.9601598e-09 4.0272502e-09 -4.9864424e-09 -7.9212871e-09 -515.50521 0 Loop time of 1.08465 on 1 procs for 1167 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.492421407 -515.505210265 -515.505210265 Force two-norm initial, final = 1.70127 3.47031e-11 Force max component initial, final = 1.60453 8.28687e-12 Final line search alpha, max atom move = 1 8.28687e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92338 | 0.92338 | 0.92338 | 0.0 | 85.13 Neigh | 0.036998 | 0.036998 | 0.036998 | 0.0 | 3.41 Comm | 0.031807 | 0.031807 | 0.031807 | 0.0 | 2.93 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.10 Other | | 0.09118 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668988 -515.36848 -515.36848 670.06225 -23.126071 14.275908 2019.0369 -515.36848 0 669000 -515.37861 -515.37861 553.9011 867.32964 138.72796 655.64571 -515.37861 0 669100 -515.38076 -515.38076 -21.470435 21.265449 -42.50553 -43.171225 -515.38076 0 669200 -515.38077 -515.38077 -2.8304945 -4.5140865 -5.1996826 1.2222855 -515.38077 0 669300 -515.38077 -515.38077 -2.4667786 -0.51189241 -0.89983449 -5.9886091 -515.38077 0 669400 -515.38077 -515.38077 -0.32894071 -1.3919143 -1.4344983 1.8395905 -515.38077 0 669500 -515.38077 -515.38077 -0.64342009 -0.39795647 -0.91671688 -0.61558692 -515.38077 0 669600 -515.38077 -515.38077 -0.27722988 -0.11403574 -0.40853469 -0.3091192 -515.38077 0 669700 -515.38077 -515.38077 -0.27182296 -0.19388728 -0.39602406 -0.22555753 -515.38077 0 669800 -515.38077 -515.38077 -0.00016485462 0.00022537004 -0.0013099011 0.00058996716 -515.38077 0 669900 -515.38077 -515.38077 -4.0368575e-07 -5.0056109e-07 -2.80538e-06 2.0948839e-06 -515.38077 0 670000 -515.38077 -515.38077 3.5298392e-07 -2.1038921e-08 5.2437556e-08 1.0275531e-06 -515.38077 0 670037 -515.38077 -515.38077 -1.1037116e-08 -1.4687214e-08 -2.4064575e-08 5.6404395e-09 -515.38077 0 Loop time of 0.989049 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368478966 -515.380771926 -515.380771926 Force two-norm initial, final = 1.69046 2.37035e-11 Force max component initial, final = 1.59809 1.90558e-11 Final line search alpha, max atom move = 1 1.90558e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83731 | 0.83731 | 0.83731 | 0.0 | 84.66 Neigh | 0.037971 | 0.037971 | 0.037971 | 0.0 | 3.84 Comm | 0.02918 | 0.02918 | 0.02918 | 0.0 | 2.95 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.09 Other | | 0.08347 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670037 -515.25623 -515.25623 578.41335 -143.23189 9.3842875 1869.0876 -515.25623 0 670100 -515.26641 -515.26641 -31.049708 -34.971305 -22.431976 -35.745845 -515.26641 0 670200 -515.26664 -515.26664 -0.76493363 -0.44154154 -1.5673605 -0.28589881 -515.26664 0 670300 -515.26664 -515.26664 -1.2870456 -0.9436574 -1.3187603 -1.598719 -515.26664 0 670400 -515.26664 -515.26664 -0.77573171 -0.74642148 -1.1183314 -0.46244227 -515.26664 0 670500 -515.26664 -515.26664 0.099567245 0.056876972 0.10363768 0.13818708 -515.26664 0 670600 -515.26664 -515.26664 0.00048943308 0.00065655045 0.00078740862 2.4340191e-05 -515.26664 0 670700 -515.26664 -515.26664 0.00011828293 0.00057412708 -0.00057508803 0.00035580974 -515.26664 0 670708 -515.26664 -515.26664 0.00050054572 0.00071734414 0.0007124467 7.1846314e-05 -515.26664 0 Loop time of 0.736525 on 1 procs for 671 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 = -515.256230845 -515.266638784 -515.266638784 Force two-norm initial, final = 1.56713 8.30383e-07 Force max component initial, final = 1.48012 5.68397e-07 Final line search alpha, max atom move = 1 5.68397e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61644 | 0.61644 | 0.61644 | 0.0 | 83.70 Neigh | 0.030185 | 0.030185 | 0.030185 | 0.0 | 4.10 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 2.82 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.09 Other | | 0.06836 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670708 -515.25686 -515.25686 22.35023 1.0400743 -56.469469 122.48009 -515.25686 0 670800 -515.25691 -515.25691 -0.98010047 -0.32263666 -0.77253661 -1.8451281 -515.25691 0 670900 -515.25692 -515.25692 -0.25710864 -0.29964819 -0.25005115 -0.22162658 -515.25692 0 671000 -515.25692 -515.25692 -0.068443467 -0.051607791 -0.040371346 -0.11335126 -515.25692 0 671100 -515.25692 -515.25692 -0.011215077 0.015343885 -0.024730577 -0.024258539 -515.25692 0 671111 -515.25692 -515.25692 0.002376776 0.0011903098 0.016688836 -0.010748818 -515.25692 0 Loop time of 0.395809 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.256863671 -515.256915074 -515.256915074 Force two-norm initial, final = 0.112053 2.3075e-05 Force max component initial, final = 0.0970345 1.32222e-05 Final line search alpha, max atom move = 1 1.32222e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34452 | 0.34452 | 0.34452 | 0.0 | 87.04 Neigh | 0.0050778 | 0.0050778 | 0.0050778 | 0.0 | 1.28 Comm | 0.011202 | 0.011202 | 0.011202 | 0.0 | 2.83 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.10 Other | | 0.03452 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 671111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671111 -515.14626 -515.14626 538.0262 -134.73396 36.457511 1712.355 -515.14626 0 671200 -515.15484 -515.15484 41.934988 42.908343 54.244525 28.652097 -515.15484 0 671300 -515.15491 -515.15491 -1.878198 1.2669445 -1.1080652 -5.7934733 -515.15491 0 671400 -515.15491 -515.15491 -0.65950684 0.640816 -0.98515871 -1.6341778 -515.15491 0 671500 -515.15491 -515.15491 0.29738149 0.48014358 0.2287877 0.18321319 -515.15491 0 671600 -515.15491 -515.15491 0.011172144 0.010608992 -0.052862137 0.075769577 -515.15491 0 671700 -515.15491 -515.15491 0.0042018276 0.003058748 0.0079643069 0.001582428 -515.15491 0 671715 -515.15491 -515.15491 -0.0047378422 -0.006144427 -0.0027348197 -0.00533428 -515.15491 0 Loop time of 0.608045 on 1 procs for 604 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.146258992 -515.154907704 -515.154907704 Force two-norm initial, final = 1.43467 6.91254e-06 Force max component initial, final = 1.35664 4.87066e-06 Final line search alpha, max atom move = 1 4.87066e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50369 | 0.50369 | 0.50369 | 0.0 | 82.84 Neigh | 0.035347 | 0.035347 | 0.035347 | 0.0 | 5.81 Comm | 0.018174 | 0.018174 | 0.018174 | 0.0 | 2.99 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.05018 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 671715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671715 -515.06083 -515.06083 486.31938 -107.89575 63.471032 1503.3829 -515.06083 0 671800 -515.06743 -515.06743 -5.0901856 -5.4913656 -7.31894 -2.4602511 -515.06743 0 671900 -515.06751 -515.06751 -0.91657135 -0.075713757 1.8396029 -4.5136032 -515.06751 0 672000 -515.06751 -515.06751 0.36100302 0.52792374 -1.7518914 2.3069767 -515.06751 0 672100 -515.06751 -515.06751 -2.1194232 -3.9355552 -0.13802589 -2.2846884 -515.06751 0 672200 -515.06751 -515.06751 0.11458251 0.1413522 0.13222574 0.070169595 -515.06751 0 672300 -515.06751 -515.06751 0.024742673 0.0083559797 0.013952952 0.051919088 -515.06751 0 672400 -515.06751 -515.06751 0.00058627287 -4.3180543e-06 0.00078858729 0.00097454938 -515.06751 0 672500 -515.06751 -515.06751 4.4667411e-08 3.6354939e-07 -2.8577806e-07 5.6230898e-08 -515.06751 0 672543 -515.06751 -515.06751 -3.4919163e-08 -4.1497361e-08 -2.0699125e-08 -4.2561003e-08 -515.06751 0 Loop time of 0.83989 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.06082684 -515.067509366 -515.067509366 Force two-norm initial, final = 1.25887 9.60137e-11 Force max component initial, final = 1.19158 3.37326e-11 Final line search alpha, max atom move = 1 3.37326e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70717 | 0.70717 | 0.70717 | 0.0 | 84.20 Neigh | 0.036384 | 0.036384 | 0.036384 | 0.0 | 4.33 Comm | 0.024665 | 0.024665 | 0.024665 | 0.0 | 2.94 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.09 Other | | 0.07077 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 672543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672543 -514.99071 -514.99071 433.80588 -63.781456 87.360102 1277.839 -514.99071 0 672600 -514.99544 -514.99544 21.480573 21.014074 22.585192 20.842453 -514.99544 0 672700 -514.99557 -514.99557 4.0128685 5.1581788 6.7056672 0.17475957 -514.99557 0 672800 -514.99558 -514.99558 -0.01427433 0.2490613 -0.7754064 0.4835221 -514.99558 0 672900 -514.99558 -514.99558 -0.02412476 -0.07662672 -0.099983018 0.10423546 -514.99558 0 673000 -514.99558 -514.99558 0.0090826039 -0.0093006741 0.01929569 0.017252796 -514.99558 0 673100 -514.99558 -514.99558 0.00022714617 -9.5717767e-05 0.00019331117 0.00058384512 -514.99558 0 673200 -514.99558 -514.99558 1.1169056e-05 7.1905907e-06 1.2059242e-05 1.4257335e-05 -514.99558 0 673300 -514.99558 -514.99558 4.980752e-07 -4.2030761e-07 1.1937136e-06 7.2081965e-07 -514.99558 0 673326 -514.99558 -514.99558 1.1137871e-08 2.5120645e-09 -1.032468e-08 4.1226228e-08 -514.99558 0 Loop time of 0.786646 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.990712419 -514.995575864 -514.995575864 Force two-norm initial, final = 1.06953 7.65472e-11 Force max component initial, final = 1.01321 3.26884e-11 Final line search alpha, max atom move = 1 3.26884e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66556 | 0.66556 | 0.66556 | 0.0 | 84.61 Neigh | 0.028686 | 0.028686 | 0.028686 | 0.0 | 3.65 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 2.94 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Other | | 0.06838 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673326 -514.93579 -514.93579 344.46254 -22.184557 35.258185 1020.314 -514.93579 0 673400 -514.93885 -514.93885 -44.777895 -48.935468 -29.859665 -55.538551 -514.93885 0 673500 -514.93891 -514.93891 -6.7741176 -11.677317 -5.0251673 -3.6198683 -514.93891 0 673600 -514.93892 -514.93892 0.20561297 0.42589303 -0.2117057 0.40265157 -514.93892 0 673700 -514.93892 -514.93892 -0.030119656 -0.015291042 -0.0044113478 -0.070656578 -514.93892 0 673800 -514.93892 -514.93892 -0.011737651 -0.010078693 -0.024160292 -0.00097396899 -514.93892 0 673801 -514.93892 -514.93892 0.03710662 0.061019246 0.029396398 0.020904215 -514.93892 0 Loop time of 0.5321 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.935788437 -514.938917528 -514.938917528 Force two-norm initial, final = 0.851654 6.32869e-05 Force max component initial, final = 0.809304 4.8415e-05 Final line search alpha, max atom move = 1 4.8415e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40673 | 0.40673 | 0.40673 | 0.0 | 76.44 Neigh | 0.064847 | 0.064847 | 0.064847 | 0.0 | 12.19 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 3.38 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.09 Other | | 0.04198 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673801 -514.89545 -514.89545 294.88372 44.658211 46.985959 793.00699 -514.89545 0 673900 -514.89735 -514.89735 -2.2848148 -4.059379 -0.46859438 -2.3264709 -514.89735 0 674000 -514.89737 -514.89737 0.26590305 0.042110431 3.5408546 -2.7852559 -514.89737 0 674100 -514.89737 -514.89737 0.28500519 -0.0853337 0.20042076 0.73992852 -514.89737 0 674200 -514.89737 -514.89737 0.00024732148 -0.00013941203 0.00056121912 0.00032015736 -514.89737 0 674300 -514.89737 -514.89737 2.0925207e-07 2.4039482e-07 8.3615184e-07 -4.4879046e-07 -514.89737 0 674355 -514.89737 -514.89737 -4.8765867e-09 1.8156538e-07 -2.1790225e-07 2.1707106e-08 -514.89737 0 Loop time of 0.580421 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 = -514.895447828 -514.89736569 -514.89736569 Force two-norm initial, final = 0.663154 3.09108e-10 Force max component initial, final = 0.629186 1.72928e-10 Final line search alpha, max atom move = 1 1.72928e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48982 | 0.48982 | 0.48982 | 0.0 | 84.39 Neigh | 0.022102 | 0.022102 | 0.022102 | 0.0 | 3.81 Comm | 0.017309 | 0.017309 | 0.017309 | 0.0 | 2.98 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.09 Other | | 0.05056 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 674355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674355 -514.87013 -514.87013 246.32548 122.79991 46.994403 569.18212 -514.87013 0 674400 -514.8711 -514.8711 0.77652516 20.874339 -4.365197 -14.179566 -514.8711 0 674500 -514.87113 -514.87113 -2.2076815 -0.24266775 -5.6167066 -0.7636703 -514.87113 0 674600 -514.87113 -514.87113 -0.16321995 -0.15151002 -0.18429405 -0.15385579 -514.87113 0 674700 -514.87113 -514.87113 -0.079046276 -0.17455541 -0.025761386 -0.036822035 -514.87113 0 674800 -514.87113 -514.87113 0.0060561409 -0.016340658 0.011914012 0.022595068 -514.87113 0 674831 -514.87113 -514.87113 -0.018742022 -0.025274084 -0.01583991 -0.015112074 -514.87113 0 Loop time of 0.593299 on 1 procs for 476 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 = -514.870131404 -514.871127643 -514.871127643 Force two-norm initial, final = 0.485638 2.89512e-05 Force max component initial, final = 0.45171 2.0061e-05 Final line search alpha, max atom move = 1 2.0061e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48456 | 0.48456 | 0.48456 | 0.0 | 81.67 Neigh | 0.021774 | 0.021774 | 0.021774 | 0.0 | 3.67 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 3.46 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.07 Other | | 0.06592 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 674831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674831 -514.85766 -514.85766 72.651611 -32.039306 -10.187232 260.18137 -514.85766 0 674900 -514.85786 -514.85786 1.0466738 4.1289761 4.6092306 -5.5981853 -514.85786 0 675000 -514.85787 -514.85787 2.7254853 4.0106495 2.7601147 1.4056918 -514.85787 0 675074 -514.85787 -514.85787 0.051596705 0.042996503 0.03550556 0.076288052 -514.85787 0 Loop time of 0.240762 on 1 procs for 243 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.857655487 -514.857869464 -514.857869464 Force two-norm initial, final = 0.218682 0.000103654 Force max component initial, final = 0.206523 6.0554e-05 Final line search alpha, max atom move = 1 6.0554e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19461 | 0.19461 | 0.19461 | 0.0 | 80.83 Neigh | 0.019214 | 0.019214 | 0.019214 | 0.0 | 7.98 Comm | 0.0075183 | 0.0075183 | 0.0075183 | 0.0 | 3.12 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.09 Other | | 0.01915 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 675074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675074 -514.85559 -514.85559 12.275588 2.5344379 -9.6920763 43.984401 -514.85559 0 675100 -514.8556 -514.8556 2.6941145 4.3335814 0.38632666 3.3624356 -514.8556 0 675200 -514.8556 -514.8556 0.29891172 0.30302812 0.57626251 0.017444544 -514.8556 0 675300 -514.8556 -514.8556 0.0065211157 0.0076991107 0.007610764 0.0042534723 -514.8556 0 675400 -514.8556 -514.8556 0.0004495873 0.0007370232 0.0011585618 -0.00054682312 -514.8556 0 675404 -514.8556 -514.8556 0.00034129299 -0.00013776394 -0.00019046755 0.0013521105 -514.8556 0 Loop time of 0.320726 on 1 procs for 330 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.855591001 -514.855597247 -514.855597247 Force two-norm initial, final = 0.0375589 1.1307e-06 Force max component initial, final = 0.0349157 1.07333e-06 Final line search alpha, max atom move = 1 1.07333e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28105 | 0.28105 | 0.28105 | 0.0 | 87.63 Neigh | 0.0027804 | 0.0027804 | 0.0027804 | 0.0 | 0.87 Comm | 0.0088387 | 0.0088387 | 0.0088387 | 0.0 | 2.76 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.09 Other | | 0.02769 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 675404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675404 -514.86422 -514.86422 -46.563307 36.604934 -9.3332564 -166.9616 -514.86422 0 675500 -514.86431 -514.86431 0.31830248 -0.25760101 0.59904054 0.6134679 -514.86431 0 675600 -514.86431 -514.86431 -0.17623431 -0.24999949 -0.030080457 -0.24862298 -514.86431 0 675674 -514.86431 -514.86431 0.025658842 -0.01291637 0.048675987 0.041216908 -514.86431 0 Loop time of 0.279463 on 1 procs for 270 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.864217961 -514.86430924 -514.86430924 Force two-norm initial, final = 0.142502 5.27931e-05 Force max component initial, final = 0.132539 3.8639e-05 Final line search alpha, max atom move = 1 3.8639e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23405 | 0.23405 | 0.23405 | 0.0 | 83.75 Neigh | 0.013237 | 0.013237 | 0.013237 | 0.0 | 4.74 Comm | 0.0083771 | 0.0083771 | 0.0083771 | 0.0 | 3.00 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.11 Other | | 0.02345 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 675674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675674 -514.88413 -514.88413 -158.68851 -35.542306 -27.007126 -413.51611 -514.88413 0 675700 -514.88464 -514.88464 -23.979938 -52.537853 -16.075893 -3.326068 -514.88464 0 675800 -514.88469 -514.88469 1.979199 2.9318031 0.49757916 2.5082148 -514.88469 0 675900 -514.8847 -514.8847 -0.028933981 -0.30975248 0.055991993 0.16695855 -514.8847 0 676000 -514.8847 -514.8847 -0.0094406118 0.045983469 -0.0084422807 -0.065863024 -514.8847 0 676100 -514.8847 -514.8847 -7.5465445e-06 5.712146e-05 -6.3035253e-05 -1.672584e-05 -514.8847 0 676172 -514.8847 -514.8847 -5.8372789e-09 -2.4394989e-09 -2.0922281e-08 5.8499434e-09 -514.8847 0 Loop time of 0.505016 on 1 procs for 498 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.884127208 -514.884697204 -514.884697204 Force two-norm initial, final = 0.346683 9.35537e-11 Force max component initial, final = 0.328246 2.00282e-11 Final line search alpha, max atom move = 1 2.00282e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42684 | 0.42684 | 0.42684 | 0.0 | 84.52 Neigh | 0.020459 | 0.020459 | 0.020459 | 0.0 | 4.05 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 2.92 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.10 Other | | 0.04237 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 676172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676172 -514.91861 -514.91861 -264.00787 -65.021226 -72.181419 -654.82098 -514.91861 0 676200 -514.9199 -514.9199 33.013999 -16.486881 121.46062 -5.9317383 -514.9199 0 676300 -514.92005 -514.92005 -5.7474317 -20.349417 0.57911283 2.5280087 -514.92005 0 676400 -514.92005 -514.92005 -1.6313724 -0.36685939 -3.9815371 -0.54572053 -514.92005 0 676500 -514.92006 -514.92006 -0.24686279 -1.2497582 0.23908887 0.27008099 -514.92006 0 676600 -514.92006 -514.92006 -0.40077786 -0.2554107 -0.71385287 -0.23307003 -514.92006 0 676700 -514.92006 -514.92006 -0.09382862 0.17387458 -0.44337209 -0.011988351 -514.92006 0 676800 -514.92006 -514.92006 -0.022944253 -0.060054367 -0.0037135723 -0.0050648212 -514.92006 0 676900 -514.92006 -514.92006 -0.045339704 -0.021003807 -0.1159217 0.0009063979 -514.92006 0 676906 -514.92006 -514.92006 -0.084743919 -0.085612295 -0.068112767 -0.1005067 -514.92006 0 Loop time of 0.73618 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.918608912 -514.92005541 -514.92005541 Force two-norm initial, final = 0.551671 0.000118109 Force max component initial, final = 0.51972 7.97683e-05 Final line search alpha, max atom move = 1 7.97683e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60543 | 0.60543 | 0.60543 | 0.0 | 82.24 Neigh | 0.047386 | 0.047386 | 0.047386 | 0.0 | 6.44 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 3.05 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.09 Other | | 0.06007 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 676906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676906 -514.96826 -514.96826 -299.30543 5.1146302 -60.645102 -842.38582 -514.96826 0 677000 -514.97069 -514.97069 -46.665849 -38.696813 -73.379871 -27.920863 -514.97069 0 677100 -514.9707 -514.9707 0.0042016363 1.5564601 0.84148904 -2.3853442 -514.9707 0 677200 -514.9707 -514.9707 2.2334721 3.0302041 -0.0013552777 3.6715674 -514.9707 0 677300 -514.9707 -514.9707 0.0024658343 -0.032097162 0.099487417 -0.059992752 -514.9707 0 677400 -514.9707 -514.9707 -0.0049079549 -0.00018071897 0.018443036 -0.032986182 -514.9707 0 677500 -514.9707 -514.9707 -2.0544386e-05 -3.5049502e-05 -2.292673e-05 -3.6569246e-06 -514.9707 0 677600 -514.9707 -514.9707 -1.0178178e-05 -1.001248e-05 -1.4073167e-05 -6.4488875e-06 -514.9707 0 677700 -514.9707 -514.9707 -1.3427954e-07 9.0287814e-08 -1.5850366e-07 -3.3462277e-07 -514.9707 0 677738 -514.9707 -514.9707 -2.5571005e-08 -2.2228125e-08 -2.6762744e-08 -2.7722146e-08 -514.9707 0 Loop time of 0.844598 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.96826462 -514.970702853 -514.970702853 Force two-norm initial, final = 0.704932 3.57689e-11 Force max component initial, final = 0.668436 2.19976e-11 Final line search alpha, max atom move = 1 2.19976e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71266 | 0.71266 | 0.71266 | 0.0 | 84.38 Neigh | 0.034029 | 0.034029 | 0.034029 | 0.0 | 4.03 Comm | 0.024978 | 0.024978 | 0.024978 | 0.0 | 2.96 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.10 Other | | 0.07197 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 677738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677738 -515.03279 -515.03279 -348.95439 57.022878 -69.816805 -1034.0692 -515.03279 0 677800 -515.03648 -515.03648 4.631892 -1.3984473 -3.3244918 18.618615 -515.03648 0 677900 -515.03656 -515.03656 -0.8632242 -8.6099744 -3.8275856 9.8478875 -515.03656 0 678000 -515.03656 -515.03656 2.8436591 6.8875197 0.43051043 1.2129471 -515.03656 0 678100 -515.03656 -515.03656 -1.5367849 -0.70659646 -2.0281102 -1.8756482 -515.03656 0 678200 -515.03656 -515.03656 -0.34025438 -0.072157147 -0.81168671 -0.1369193 -515.03656 0 678300 -515.03656 -515.03656 -0.31300306 -0.62939539 0.11096249 -0.42057627 -515.03656 0 678400 -515.03656 -515.03656 -0.14611845 -0.044837203 -0.26755891 -0.12595923 -515.03656 0 678500 -515.03656 -515.03656 0.048166213 0.007272826 0.09598829 0.041237523 -515.03656 0 678600 -515.03656 -515.03656 0.00021985602 0.00015937231 0.00029269778 0.00020749796 -515.03656 0 678700 -515.03656 -515.03656 6.103565e-06 6.0433676e-06 5.0657664e-06 7.201561e-06 -515.03656 0 678778 -515.03656 -515.03656 -2.2400364e-08 3.9079463e-07 -4.4947263e-07 -8.5230895e-09 -515.03656 0 Loop time of 1.03014 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 = -515.032789833 -515.036557482 -515.036557482 Force two-norm initial, final = 0.866812 4.74362e-10 Force max component initial, final = 0.820319 3.56463e-10 Final line search alpha, max atom move = 1 3.56463e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87885 | 0.87885 | 0.87885 | 0.0 | 85.31 Neigh | 0.033446 | 0.033446 | 0.033446 | 0.0 | 3.25 Comm | 0.02968 | 0.02968 | 0.02968 | 0.0 | 2.88 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.10 Other | | 0.08697 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 678778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678778 -515.11264 -515.11264 -427.836 84.966049 -97.251451 -1271.2226 -515.11264 0 678800 -515.11747 -515.11747 253.69489 276.81382 17.647141 466.62372 -515.11747 0 678900 -515.11806 -515.11806 8.2077646 -20.449054 20.378172 24.694176 -515.11806 0 679000 -515.11806 -515.11806 0.98017964 2.436338 0.25932288 0.24487805 -515.11806 0 679100 -515.11806 -515.11806 0.87997222 0.19522109 1.1273629 1.3173327 -515.11806 0 679200 -515.11806 -515.11806 -0.35229952 0.51831159 -0.40091416 -1.174296 -515.11806 0 679300 -515.11806 -515.11806 -0.032011119 -0.0072671356 -0.051229433 -0.03753679 -515.11806 0 679400 -515.11806 -515.11806 -0.0061155851 -0.010523054 -0.0041215221 -0.0037021797 -515.11806 0 679500 -515.11806 -515.11806 -0.00064468867 -0.0015039777 0.0019600201 -0.0023901084 -515.11806 0 679555 -515.11806 -515.11806 0.00065949277 4.6547863e-05 0.0001615883 0.0017703421 -515.11806 0 Loop time of 0.781571 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.112640036 -515.118063772 -515.118063772 Force two-norm initial, final = 1.06474 1.41309e-06 Force max component initial, final = 1.00813 1.40398e-06 Final line search alpha, max atom move = 1 1.40398e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66021 | 0.66021 | 0.66021 | 0.0 | 84.47 Neigh | 0.032833 | 0.032833 | 0.032833 | 0.0 | 4.20 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 2.91 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.09 Other | | 0.06493 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 679555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679555 -515.20735 -515.20735 -500.14879 96.932458 -73.674338 -1523.7045 -515.20735 0 679600 -515.21437 -515.21437 40.94188 80.447366 35.043407 7.3348664 -515.21437 0 679700 -515.21471 -515.21471 1.6475861 4.1298957 -2.478029 3.2908916 -515.21471 0 679800 -515.21471 -515.21471 2.8180027 0.1965254 5.6724111 2.5850717 -515.21471 0 679900 -515.21471 -515.21471 -1.0424264 -0.77241129 1.8188573 -4.173725 -515.21471 0 680000 -515.21472 -515.21472 -0.099930853 -0.066013867 -0.11335274 -0.12042595 -515.21472 0 680100 -515.21472 -515.21472 -0.1436034 -0.25198939 -0.19722646 0.018405653 -515.21472 0 680200 -515.21472 -515.21472 -0.016478815 -0.0011175376 -0.01964042 -0.028678487 -515.21472 0 680213 -515.21472 -515.21472 0.01849153 0.017580015 0.0058220176 0.032072558 -515.21472 0 Loop time of 0.671074 on 1 procs for 658 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.207351944 -515.214715162 -515.214715162 Force two-norm initial, final = 1.26982 3.71866e-05 Force max component initial, final = 1.2079 2.54266e-05 Final line search alpha, max atom move = 1 2.54266e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56186 | 0.56186 | 0.56186 | 0.0 | 83.73 Neigh | 0.032082 | 0.032082 | 0.032082 | 0.0 | 4.78 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 3.02 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.10 Other | | 0.05612 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 680213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680213 -515.31564 -515.31564 -566.53109 90.680908 -46.511894 -1743.7623 -515.31564 0 680300 -515.32505 -515.32505 3.5380525 5.1535684 6.7165792 -1.25599 -515.32505 0 680400 -515.32511 -515.32511 4.3769191 6.4180416 -10.531387 17.244102 -515.32511 0 680500 -515.32511 -515.32511 0.10738468 -2.8338561 1.9046484 1.2513618 -515.32511 0 680574 -515.32511 -515.32511 0.095498527 0.10142431 0.10808072 0.076990547 -515.32511 0 Loop time of 0.387993 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.31564218 -515.325110606 -515.325110606 Force two-norm initial, final = 1.44851 0.000184949 Force max component initial, final = 1.38179 8.56114e-05 Final line search alpha, max atom move = 1 8.56114e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30139 | 0.30139 | 0.30139 | 0.0 | 77.68 Neigh | 0.04389 | 0.04389 | 0.04389 | 0.0 | 11.31 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 3.25 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.08 Other | | 0.0297 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680574 -515.43645 -515.43645 -675.89373 36.303672 -12.609919 -2051.3749 -515.43645 0 680600 -515.44765 -515.44765 18.803208 149.00585 -74.034972 -18.561253 -515.44765 0 680700 -515.44911 -515.44911 -8.0606073 -57.285112 29.331087 3.7722027 -515.44911 0 680800 -515.44918 -515.44918 1.8827232 -0.27098794 2.3377316 3.5814259 -515.44918 0 680900 -515.44918 -515.44918 0.44898167 0.77647208 0.34920568 0.22126725 -515.44918 0 681000 -515.44918 -515.44918 -0.22367878 -0.18317073 -0.37266768 -0.11519793 -515.44918 0 681100 -515.44918 -515.44918 -0.13249024 -0.26174053 0.15929947 -0.29502965 -515.44918 0 681200 -515.44918 -515.44918 -0.075862879 -0.083125587 -0.14750778 0.0030447351 -515.44918 0 681300 -515.44918 -515.44918 0.00018638689 0.0003990943 0.00051803153 -0.00035796515 -515.44918 0 681400 -515.44918 -515.44918 2.2761184e-07 -1.0976999e-06 8.1703607e-07 9.6349932e-07 -515.44918 0 681471 -515.44918 -515.44918 -4.1327288e-09 -6.7266003e-09 -5.8821831e-09 2.10597e-10 -515.44918 0 Loop time of 0.912935 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.436453914 -515.449182418 -515.449182418 Force two-norm initial, final = 1.69317 1.75357e-11 Force max component initial, final = 1.62482 5.3241e-12 Final line search alpha, max atom move = 1 5.3241e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76615 | 0.76615 | 0.76615 | 0.0 | 83.92 Neigh | 0.043034 | 0.043034 | 0.043034 | 0.0 | 4.71 Comm | 0.026856 | 0.026856 | 0.026856 | 0.0 | 2.94 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.09 Other | | 0.07588 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 681471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681471 -515.5724 -515.5724 -744.97101 -77.648067 -17.096164 -2140.1688 -515.5724 0 681500 -515.58567 -515.58567 218.65152 380.42532 557.1019 -281.57268 -515.58567 0 681600 -515.58659 -515.58659 -2.0589284 -6.0479256 -6.2050685 6.0762089 -515.58659 0 681700 -515.5866 -515.5866 -6.1448051 -8.4919273 -0.46760347 -9.4748847 -515.5866 0 681800 -515.5866 -515.5866 -0.30069496 0.42041153 0.12654198 -1.4490384 -515.5866 0 681900 -515.5866 -515.5866 -0.037550803 -0.042386679 -0.017933311 -0.05233242 -515.5866 0 682000 -515.5866 -515.5866 -0.00070020763 0.0079885373 -0.0025636752 -0.007525485 -515.5866 0 682100 -515.5866 -515.5866 -1.3595038e-06 3.6163409e-06 2.4390786e-06 -1.0133931e-05 -515.5866 0 682171 -515.5866 -515.5866 6.0991034e-07 -1.9931697e-07 -9.8141238e-08 2.1271892e-06 -515.5866 0 Loop time of 0.806987 on 1 procs for 700 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 = -515.572397905 -515.586604351 -515.586604351 Force two-norm initial, final = 1.77114 4.40945e-09 Force max component initial, final = 1.69421 1.68414e-09 Final line search alpha, max atom move = 1 1.68414e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67755 | 0.67755 | 0.67755 | 0.0 | 83.96 Neigh | 0.037627 | 0.037627 | 0.037627 | 0.0 | 4.66 Comm | 0.02101 | 0.02101 | 0.02101 | 0.0 | 2.60 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.08 Other | | 0.07005 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 682171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682171 -515.71802 -515.71802 -774.58671 -185.74328 -2.6330169 -2135.3838 -515.71802 0 682200 -515.73117 -515.73117 124.03979 172.07453 83.666216 116.37863 -515.73117 0 682300 -515.73241 -515.73241 -5.8588117 -2.2388221 4.482832 -19.820445 -515.73241 0 682400 -515.73244 -515.73244 -0.24378159 -8.1018033 3.3889957 3.9814628 -515.73244 0 682500 -515.73244 -515.73244 -0.2922355 -2.4542219 0.65897805 0.91853735 -515.73244 0 682600 -515.73244 -515.73244 0.63560243 0.21023029 0.66116525 1.0354117 -515.73244 0 682700 -515.73244 -515.73244 0.006451231 0.016936313 0.00052580063 0.0018915794 -515.73244 0 682725 -515.73244 -515.73244 -0.021515695 -0.022080304 0.00054307607 -0.043009857 -515.73244 0 Loop time of 0.613165 on 1 procs for 554 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.718020928 -515.73244328 -515.73244328 Force two-norm initial, final = 1.77581 5.10728e-05 Force max component initial, final = 1.68945 3.40323e-05 Final line search alpha, max atom move = 1 3.40323e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48457 | 0.48457 | 0.48457 | 0.0 | 79.03 Neigh | 0.059866 | 0.059866 | 0.059866 | 0.0 | 9.76 Comm | 0.019488 | 0.019488 | 0.019488 | 0.0 | 3.18 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.09 Other | | 0.04858 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682725 -515.8637 -515.8637 -699.77538 -215.31448 92.327619 -1976.3393 -515.8637 0 682800 -515.87592 -515.87592 -5.009211 -60.326143 69.023137 -23.724627 -515.87592 0 682900 -515.87618 -515.87618 21.560565 31.145974 18.830145 14.705576 -515.87618 0 683000 -515.87619 -515.87619 0.53200525 0.59197363 1.0752824 -0.071240239 -515.87619 0 683100 -515.87619 -515.87619 0.10706421 0.0010240179 0.061514005 0.25865462 -515.87619 0 683200 -515.87619 -515.87619 0.0011499041 0.0064411178 -0.011082938 0.0080915323 -515.87619 0 683237 -515.87619 -515.87619 -0.0025941502 -0.0032053051 -0.0042190285 -0.00035811698 -515.87619 0 Loop time of 0.522424 on 1 procs for 512 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863701366 -515.876187618 -515.876187618 Force two-norm initial, final = 1.65123 4.36658e-06 Force max component initial, final = 1.56273 3.33431e-06 Final line search alpha, max atom move = 1 3.33431e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42059 | 0.42059 | 0.42059 | 0.0 | 80.51 Neigh | 0.0434 | 0.0434 | 0.0434 | 0.0 | 8.31 Comm | 0.016363 | 0.016363 | 0.016363 | 0.0 | 3.13 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.09 Other | | 0.0415 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 683237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683237 -515.9946 -515.9946 -589.68256 -284.35594 199.60457 -1684.2963 -515.9946 0 683300 -516.00351 -516.00351 86.005196 83.992825 151.95603 22.066734 -516.00351 0 683400 -516.00373 -516.00373 -2.1884445 -0.00074112583 -6.8136897 0.24909739 -516.00373 0 683500 -516.00374 -516.00374 0.15080638 -3.1221251 -0.17214743 3.7466916 -516.00374 0 683600 -516.00374 -516.00374 -0.21045649 0.40706081 0.11392017 -1.1523505 -516.00374 0 683700 -516.00374 -516.00374 0.05749782 0.053342497 0.044966487 0.074184478 -516.00374 0 683800 -516.00374 -516.00374 1.2393024e-05 0.00033047279 -0.00010141143 -0.00019188228 -516.00374 0 683900 -516.00374 -516.00374 3.5882686e-07 4.3534562e-07 3.1085908e-07 3.3027588e-07 -516.00374 0 683958 -516.00374 -516.00374 -8.4645906e-08 -8.2944476e-08 -8.6666219e-08 -8.4327022e-08 -516.00374 0 Loop time of 0.73676 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.994603983 -516.003737046 -516.003737046 Force two-norm initial, final = 1.42717 1.45404e-10 Force max component initial, final = 1.33117 6.84617e-11 Final line search alpha, max atom move = 1 6.84617e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61486 | 0.61486 | 0.61486 | 0.0 | 83.45 Neigh | 0.038602 | 0.038602 | 0.038602 | 0.0 | 5.24 Comm | 0.021965 | 0.021965 | 0.021965 | 0.0 | 2.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.09 Other | | 0.06051 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 683958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683958 -516.09632 -516.09632 -441.42214 -375.19357 313.42834 -1262.5012 -516.09632 0 684000 -516.10118 -516.10118 85.188968 118.45351 15.998121 121.11528 -516.10118 0 684100 -516.10146 -516.10146 1.2026049 13.563553 -12.469134 2.5133963 -516.10146 0 684200 -516.10147 -516.10147 -0.14116822 0.25751357 0.060801835 -0.74182007 -516.10147 0 684300 -516.10147 -516.10147 0.00026832951 0.0015251259 0.0072374489 -0.0079575863 -516.10147 0 684371 -516.10147 -516.10147 2.3773492e-05 -4.2327592e-05 -3.5888043e-06 0.00011723687 -516.10147 0 Loop time of 0.441928 on 1 procs for 413 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.096315619 -516.101469065 -516.101469065 Force two-norm initial, final = 1.11983 1.31345e-06 Force max component initial, final = 0.997427 2.59646e-07 Final line search alpha, max atom move = 1 2.59646e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34256 | 0.34256 | 0.34256 | 0.0 | 77.51 Neigh | 0.051118 | 0.051118 | 0.051118 | 0.0 | 11.57 Comm | 0.014379 | 0.014379 | 0.014379 | 0.0 | 3.25 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.08 Other | | 0.03344 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684371 -516.15814 -516.15814 -264.59675 -463.01918 420.16753 -750.93861 -516.15814 0 684400 -516.15983 -516.15983 0.77500081 114.49589 -143.26985 31.098966 -516.15983 0 684500 -516.16 -516.16 0.14210594 1.8144313 5.0367937 -6.4249071 -516.16 0 684600 -516.16 -516.16 0.43030624 0.45225335 0.54056246 0.29810291 -516.16 0 684700 -516.16 -516.16 -0.065490718 0.072917226 -0.069354462 -0.20003492 -516.16 0 684800 -516.16 -516.16 7.0269013e-05 -0.00018602169 -0.00027247594 0.00066930467 -516.16 0 684900 -516.16 -516.16 4.4257492e-07 1.2466693e-05 -2.6559716e-06 -8.4829966e-06 -516.16 0 685000 -516.16 -516.16 -2.0731832e-08 -2.1315457e-09 -1.3578424e-09 -5.8706107e-08 -516.16 0 685064 -516.16 -516.16 1.7730531e-09 3.8054058e-09 4.5409617e-10 1.0596573e-09 -516.16 0 Loop time of 0.695729 on 1 procs for 693 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.15813702 -516.160000618 -516.160000618 Force two-norm initial, final = 0.797133 4.03951e-12 Force max component initial, final = 0.593112 3.00562e-12 Final line search alpha, max atom move = 1 3.00562e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58556 | 0.58556 | 0.58556 | 0.0 | 84.16 Neigh | 0.031253 | 0.031253 | 0.031253 | 0.0 | 4.49 Comm | 0.020374 | 0.020374 | 0.020374 | 0.0 | 2.93 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.09 Other | | 0.05775 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 685064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685064 -516.17705 -516.17705 -80.670944 -521.45847 502.07952 -222.63388 -516.17705 0 685100 -516.1773 -516.1773 -1.5187647 -0.62602186 -1.0129086 -2.9173636 -516.1773 0 685200 -516.17731 -516.17731 0.69383221 3.1209593 -1.9359381 0.89647546 -516.17731 0 685300 -516.17731 -516.17731 -0.59504878 0.83012467 -3.1986952 0.58342422 -516.17731 0 685400 -516.17731 -516.17731 -0.54932336 -0.62975782 -1.4665611 0.44834882 -516.17731 0 685500 -516.17731 -516.17731 0.021564111 0.014294296 0.015461501 0.034936536 -516.17731 0 685600 -516.17731 -516.17731 0.0012453972 0.0024322186 0.0048802187 -0.0035762456 -516.17731 0 685700 -516.17731 -516.17731 -9.4770958e-05 4.014531e-05 -1.6522184e-05 -0.000307936 -516.17731 0 685799 -516.17731 -516.17731 -1.8975988e-07 -1.3699478e-06 -1.1828452e-06 1.9835134e-06 -516.17731 0 Loop time of 0.726172 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.177053706 -516.177312072 -516.177312072 Force two-norm initial, final = 0.60101 3.4305e-09 Force max component initial, final = 0.411798 1.56643e-09 Final line search alpha, max atom move = 1 1.56643e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63264 | 0.63264 | 0.63264 | 0.0 | 87.12 Neigh | 0.0092807 | 0.0092807 | 0.0092807 | 0.0 | 1.28 Comm | 0.020258 | 0.020258 | 0.020258 | 0.0 | 2.79 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.10 Other | | 0.06317 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 685799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685799 -516.15875 -516.15875 84.572749 -532.03972 544.98862 240.76935 -516.15875 0 685800 -516.15887 -516.15887 -139.91506 -128.72648 -113.97369 -177.04501 -516.15887 0 685900 -516.15904 -516.15904 0.58125211 1.9886839 -0.95779468 0.71286712 -516.15904 0 686000 -516.15904 -516.15904 -0.089843883 -0.22513668 -0.42347051 0.37907554 -516.15904 0 686100 -516.15904 -516.15904 0.0047659956 0.12873779 0.35478147 -0.46922127 -516.15904 0 686200 -516.15904 -516.15904 -0.0014418307 -0.021308061 0.052207231 -0.035224662 -516.15904 0 686297 -516.15904 -516.15904 0.00050987797 0.00016716764 0.00069724689 0.0006652194 -516.15904 0 Loop time of 0.514738 on 1 procs for 498 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.158753822 -516.159043431 -516.159043431 Force two-norm initial, final = 0.634068 7.75363e-07 Force max component initial, final = 0.430361 5.50482e-07 Final line search alpha, max atom move = 1 5.50482e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4449 | 0.4449 | 0.4449 | 0.0 | 86.43 Neigh | 0.0097685 | 0.0097685 | 0.0097685 | 0.0 | 1.90 Comm | 0.014402 | 0.014402 | 0.014402 | 0.0 | 2.80 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.09 Other | | 0.04509 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 686297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686297 -516.11473 -516.11473 211.93027 -489.74806 544.80537 580.73349 -516.11473 0 686300 -516.11494 -516.11494 137.91266 -26.126119 36.091696 403.7724 -516.11494 0 686400 -516.11583 -516.11583 -1.2112397 -1.7779963 -2.5323481 0.67662524 -516.11583 0 686500 -516.11584 -516.11584 0.51330784 0.57238719 0.5263784 0.44115793 -516.11584 0 686600 -516.11584 -516.11584 -0.23525433 -0.12279578 -0.2073773 -0.37558992 -516.11584 0 686699 -516.11584 -516.11584 0.0015749925 0.020694854 -0.039557002 0.023587125 -516.11584 0 Loop time of 0.423751 on 1 procs for 402 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.114734863 -516.115835656 -516.115835656 Force two-norm initial, final = 0.75423 4.01323e-05 Force max component initial, final = 0.458609 3.12357e-05 Final line search alpha, max atom move = 1 3.12357e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35155 | 0.35155 | 0.35155 | 0.0 | 82.96 Neigh | 0.02371 | 0.02371 | 0.02371 | 0.0 | 5.60 Comm | 0.012787 | 0.012787 | 0.012787 | 0.0 | 3.02 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.09 Other | | 0.03524 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 686699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686699 -516.05789 -516.05789 294.45572 -400.73118 507.27046 776.82787 -516.05789 0 686700 -516.05805 -516.05805 -280.67548 -421.99264 -181.55668 -238.47712 -516.05805 0 686800 -516.05971 -516.05971 -0.31487104 -5.3227827 -8.7625969 13.140766 -516.05971 0 686900 -516.05972 -516.05972 -0.58476166 -0.31654327 -1.3177436 -0.11999813 -516.05972 0 687000 -516.05972 -516.05972 -0.078699447 0.88348963 -1.8733387 0.75375075 -516.05972 0 687100 -516.05972 -516.05972 -0.00076680995 -0.002293864 -0.00014929119 0.00014272535 -516.05972 0 687200 -516.05972 -516.05972 -8.2721166e-06 1.0295038e-06 -1.6913579e-05 -8.9322751e-06 -516.05972 0 687300 -516.05972 -516.05972 1.1691963e-09 -3.326626e-09 -1.2174258e-08 1.9008473e-08 -516.05972 0 687330 -516.05972 -516.05972 7.7417488e-09 1.2043499e-08 7.8718374e-09 3.3099097e-09 -516.05972 0 Loop time of 0.790407 on 1 procs for 631 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 = -516.057894425 -516.059718957 -516.059718957 Force two-norm initial, final = 0.82389 1.28237e-11 Force max component initial, final = 0.613538 9.51556e-12 Final line search alpha, max atom move = 1 9.51556e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67637 | 0.67637 | 0.67637 | 0.0 | 85.57 Neigh | 0.018839 | 0.018839 | 0.018839 | 0.0 | 2.38 Comm | 0.025603 | 0.025603 | 0.025603 | 0.0 | 3.24 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.07 Other | | 0.06889 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 687330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687330 -515.99943 -515.99943 337.0122 -274.90665 443.99521 841.94803 -515.99943 0 687400 -516.00146 -516.00146 14.524551 55.114264 -29.939104 18.398493 -516.00146 0 687500 -516.00149 -516.00149 3.0210134 -0.54378874 4.85874 4.748089 -516.00149 0 687600 -516.00149 -516.00149 -0.095376662 -0.12495966 -1.1096276 0.94845722 -516.00149 0 687700 -516.00149 -516.00149 0.0087222546 0.018879599 0.022285704 -0.014998539 -516.00149 0 687800 -516.00149 -516.00149 -0.0050510501 -0.0055169824 -0.0099982202 0.00036205227 -516.00149 0 687839 -516.00149 -516.00149 0.00034971979 0.00027545612 0.00032824947 0.00044545378 -516.00149 0 Loop time of 0.508201 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.999431391 -516.001490135 -516.001490135 Force two-norm initial, final = 0.812274 5.45749e-07 Force max component initial, final = 0.665081 3.51859e-07 Final line search alpha, max atom move = 1 3.51859e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42147 | 0.42147 | 0.42147 | 0.0 | 82.93 Neigh | 0.028992 | 0.028992 | 0.028992 | 0.0 | 5.70 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 3.02 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.04184 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 687839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687839 -515.94781 -515.94781 350.59016 -120.39121 366.35846 805.80322 -515.94781 0 687900 -515.9496 -515.9496 -6.0180611 -19.455743 -12.128215 13.529774 -515.9496 0 688000 -515.94964 -515.94964 -0.20964611 0.12737258 -0.92816917 0.17185824 -515.94964 0 688100 -515.94964 -515.94964 -0.87273302 -0.63472601 -0.46901243 -1.5144606 -515.94964 0 688200 -515.94964 -515.94964 -0.34019372 -0.49829649 -0.14273335 -0.37955131 -515.94964 0 688300 -515.94964 -515.94964 -0.010286819 -0.0092783563 -0.010128519 -0.011453582 -515.94964 0 688341 -515.94964 -515.94964 0.00085018778 -0.00086996151 -0.002378994 0.0057995188 -515.94964 0 Loop time of 0.524622 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.947811635 -515.949638676 -515.949638676 Force two-norm initial, final = 0.734428 7.62823e-06 Force max component initial, final = 0.636653 4.582e-06 Final line search alpha, max atom move = 1 4.582e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43608 | 0.43608 | 0.43608 | 0.0 | 83.12 Neigh | 0.028592 | 0.028592 | 0.028592 | 0.0 | 5.45 Comm | 0.015573 | 0.015573 | 0.015573 | 0.0 | 2.97 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.09 Other | | 0.0438 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 688341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688341 -515.90901 -515.90901 338.95895 38.88737 281.43235 696.55714 -515.90901 0 688400 -515.91029 -515.91029 -13.7296 -24.649857 -10.452766 -6.0861771 -515.91029 0 688500 -515.91033 -515.91033 -2.821942 -1.2571079 -4.6017056 -2.6070125 -515.91033 0 688600 -515.91033 -515.91033 -0.27658727 0.96538194 -1.7015841 -0.093559667 -515.91033 0 688700 -515.91033 -515.91033 0.067833528 0.1439306 0.12610965 -0.066539664 -515.91033 0 688800 -515.91033 -515.91033 0.0026340881 0.00078119288 0.0034307726 0.0036902988 -515.91033 0 688826 -515.91033 -515.91033 -0.0006823182 0.0013855982 -0.00027747901 -0.0031550738 -515.91033 0 Loop time of 0.51675 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.909013557 -515.910327454 -515.910327454 Force two-norm initial, final = 0.618039 3.68619e-06 Force max component initial, final = 0.550454 2.49331e-06 Final line search alpha, max atom move = 1 2.49331e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43418 | 0.43418 | 0.43418 | 0.0 | 84.02 Neigh | 0.022681 | 0.022681 | 0.022681 | 0.0 | 4.39 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 2.92 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.08 Other | | 0.04429 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 688826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688826 -515.88418 -515.88418 180.54692 -96.265194 168.31043 469.59552 -515.88418 0 688900 -515.88472 -515.88472 -8.830508 -8.9022648 -4.8910231 -12.698236 -515.88472 0 689000 -515.88473 -515.88473 -0.84150856 -0.56249111 -1.1792909 -0.78274366 -515.88473 0 689100 -515.88473 -515.88473 0.018294915 0.0095247495 0.017285955 0.02807404 -515.88473 0 689200 -515.88473 -515.88473 -0.0062955262 0.0026733839 0.00034709278 -0.021907055 -515.88473 0 689300 -515.88473 -515.88473 -3.1161381e-07 -2.9267687e-07 -3.3786078e-07 -3.0430379e-07 -515.88473 0 689334 -515.88473 -515.88473 3.8085501e-08 4.4660004e-08 5.8340749e-08 1.125575e-08 -515.88473 0 Loop time of 0.59903 on 1 procs for 508 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 = -515.88418222 -515.884726425 -515.884726425 Force two-norm initial, final = 0.414832 9.6293e-11 Force max component initial, final = 0.371172 4.61177e-11 Final line search alpha, max atom move = 1 4.61177e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52158 | 0.52158 | 0.52158 | 0.0 | 87.07 Neigh | 0.016501 | 0.016501 | 0.016501 | 0.0 | 2.75 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 2.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.08 Other | | 0.0452 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689334 -515.87093 -515.87093 95.257312 -60.872013 75.709013 270.93493 -515.87093 0 689400 -515.87108 -515.87108 -3.6246903 -6.2844525 13.425387 -18.015005 -515.87108 0 689500 -515.87108 -515.87108 -0.31936905 -0.70908947 -1.2020982 0.95308049 -515.87108 0 689600 -515.87108 -515.87108 -0.003204295 0.00058693227 -0.0011487822 -0.009051035 -515.87108 0 689621 -515.87108 -515.87108 0.019374871 0.055140923 -0.049341152 0.052324842 -515.87108 0 Loop time of 0.418826 on 1 procs for 287 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 = -515.87093451 -515.871079254 -515.871079254 Force two-norm initial, final = 0.232468 7.20824e-05 Force max component initial, final = 0.214173 4.35924e-05 Final line search alpha, max atom move = 1 4.35924e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34029 | 0.34029 | 0.34029 | 0.0 | 81.25 Neigh | 0.015097 | 0.015097 | 0.015097 | 0.0 | 3.60 Comm | 0.0085888 | 0.0085888 | 0.0085888 | 0.0 | 2.05 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.06 Other | | 0.05453 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 689621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689621 -515.86979 -515.86979 37.854493 37.239866 -9.0652547 85.388868 -515.86979 0 689700 -515.8698 -515.8698 1.7565849 1.4531817 2.5943804 1.2221925 -515.8698 0 689800 -515.8698 -515.8698 0.097296242 0.091871124 0.097808161 0.10220944 -515.8698 0 689900 -515.8698 -515.8698 0.030327574 0.0038028281 0.05670435 0.030475543 -515.8698 0 689907 -515.8698 -515.8698 -0.0059858554 -0.016910355 0.0040164301 -0.0050636409 -515.8698 0 Loop time of 0.263093 on 1 procs for 286 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869792832 -515.869802323 -515.869802323 Force two-norm initial, final = 0.07494 1.6384e-05 Force max component initial, final = 0.0675035 1.33685e-05 Final line search alpha, max atom move = 1 1.33685e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23077 | 0.23077 | 0.23077 | 0.0 | 87.71 Neigh | 0.002317 | 0.002317 | 0.002317 | 0.0 | 0.88 Comm | 0.0072367 | 0.0072367 | 0.0072367 | 0.0 | 2.75 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.10 Other | | 0.02245 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 689907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689907 -515.88042 -515.88042 -15.418248 133.69273 -90.60264 -89.344838 -515.88042 0 690000 -515.88053 -515.88053 -1.2384581 -3.4696453 -0.59666714 0.35093802 -515.88053 0 690100 -515.88053 -515.88053 -0.040459336 -0.10061779 -0.030629437 0.0098692234 -515.88053 0 690147 -515.88053 -515.88053 -0.0014946956 -0.0015993409 -0.002548369 -0.00033637699 -515.88053 0 Loop time of 0.238109 on 1 procs for 240 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880418878 -515.880527401 -515.880527401 Force two-norm initial, final = 0.157123 3.9079e-06 Force max component initial, final = 0.105692 2.01467e-06 Final line search alpha, max atom move = 1 2.01467e-06 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20169 | 0.20169 | 0.20169 | 0.0 | 84.70 Neigh | 0.0084851 | 0.0084851 | 0.0084851 | 0.0 | 3.56 Comm | 0.0071187 | 0.0071187 | 0.0071187 | 0.0 | 2.99 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.10 Other | | 0.02055 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690147 -515.903 -515.903 -161.54439 2.7834145 -188.46527 -298.9513 -515.903 0 690200 -515.90351 -515.90351 -4.2220959 -7.9540404 4.5764708 -9.2887181 -515.90351 0 690300 -515.90352 -515.90352 4.1672227 -1.5706534 10.588287 3.4840343 -515.90352 0 690400 -515.90352 -515.90352 -1.2680687 -0.78068569 -1.38549 -1.6380302 -515.90352 0 690500 -515.90352 -515.90352 -0.079994786 0.35002223 -0.74564723 0.15564064 -515.90352 0 690542 -515.90352 -515.90352 0.047649704 0.0037344502 0.06872766 0.070487003 -515.90352 0 Loop time of 0.432602 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 = -515.902996935 -515.903524278 -515.903524278 Force two-norm initial, final = 0.303439 7.99915e-05 Force max component initial, final = 0.236335 5.57222e-05 Final line search alpha, max atom move = 1 5.57222e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35782 | 0.35782 | 0.35782 | 0.0 | 82.71 Neigh | 0.023391 | 0.023391 | 0.023391 | 0.0 | 5.41 Comm | 0.01307 | 0.01307 | 0.01307 | 0.0 | 3.02 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.10 Other | | 0.03783 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 690542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690542 -515.93909 -515.93909 -218.38331 43.428482 -270.09679 -428.48163 -515.93909 0 690600 -515.94006 -515.94006 -24.700372 -15.450575 -30.313991 -28.33655 -515.94006 0 690700 -515.94008 -515.94008 -2.008645 -2.163941 -3.7848131 -0.077180979 -515.94008 0 690800 -515.94008 -515.94008 -0.25413724 -0.15024681 -0.4122043 -0.19996062 -515.94008 0 690811 -515.94008 -515.94008 -0.035005365 -0.049768429 -0.090250442 0.035002777 -515.94008 0 Loop time of 0.28962 on 1 procs for 269 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.939089305 -515.940078215 -515.940078215 Force two-norm initial, final = 0.432002 0.000119498 Force max component initial, final = 0.338699 7.1332e-05 Final line search alpha, max atom move = 1 7.1332e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2359 | 0.2359 | 0.2359 | 0.0 | 81.45 Neigh | 0.020864 | 0.020864 | 0.020864 | 0.0 | 7.20 Comm | 0.0088887 | 0.0088887 | 0.0088887 | 0.0 | 3.07 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.08 Other | | 0.02366 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 690811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690811 -515.98445 -515.98445 -199.07548 202.19526 -333.6933 -465.72841 -515.98445 0 690900 -515.98571 -515.98571 0.24992856 0.66072919 1.320543 -1.2314865 -515.98571 0 691000 -515.98571 -515.98571 0.021654256 0.32536998 -0.77006168 0.50965447 -515.98571 0 691100 -515.98571 -515.98571 0.9943328 2.2632352 0.5976919 0.12207133 -515.98571 0 691200 -515.98571 -515.98571 0.0074238722 -0.016000564 -0.0090670309 0.047339212 -515.98571 0 691300 -515.98571 -515.98571 -0.010947818 -0.012741333 -0.010687932 -0.0094141894 -515.98571 0 691318 -515.98571 -515.98571 -0.019406989 -0.022487492 -0.019841319 -0.015892157 -515.98571 0 Loop time of 0.594884 on 1 procs for 507 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 = -515.984450028 -515.985711444 -515.985711444 Force two-norm initial, final = 0.511143 2.81906e-05 Force max component initial, final = 0.368087 1.77685e-05 Final line search alpha, max atom move = 1 1.77685e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49355 | 0.49355 | 0.49355 | 0.0 | 82.97 Neigh | 0.022251 | 0.022251 | 0.022251 | 0.0 | 3.74 Comm | 0.016272 | 0.016272 | 0.016272 | 0.0 | 2.74 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.08 Other | | 0.06222 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 691318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691318 -516.03241 -516.03241 -168.33355 339.54578 -397.32805 -447.21838 -516.03241 0 691400 -516.03363 -516.03363 -1.5070869 14.905875 7.5797427 -27.006878 -516.03363 0 691500 -516.03366 -516.03366 0.45497426 0.44547585 0.43434964 0.48509728 -516.03366 0 691600 -516.03366 -516.03366 0.1105293 0.1963143 0.28141121 -0.1461376 -516.03366 0 691700 -516.03366 -516.03366 -0.0022463475 0.0066076478 -0.0048286291 -0.0085180611 -516.03366 0 691800 -516.03366 -516.03366 -0.01020762 -0.01018093 -0.0094152092 -0.011026721 -516.03366 0 691900 -516.03366 -516.03366 -8.2530504e-06 -1.3176456e-05 -4.4416094e-05 3.2833399e-05 -516.03366 0 691995 -516.03366 -516.03366 3.9637294e-07 4.2143395e-07 9.0822074e-07 -1.4053587e-07 -516.03366 0 Loop time of 0.710266 on 1 procs for 677 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.032409462 -516.033655401 -516.033655401 Force two-norm initial, final = 0.570326 2.56699e-09 Force max component initial, final = 0.353405 7.17706e-10 Final line search alpha, max atom move = 1 7.17706e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58627 | 0.58627 | 0.58627 | 0.0 | 82.54 Neigh | 0.040555 | 0.040555 | 0.040555 | 0.0 | 5.71 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 3.10 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.09 Other | | 0.06065 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 691995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691995 -516.07423 -516.07423 -89.736979 453.8265 -434.79983 -288.23761 -516.07423 0 692000 -516.07483 -516.07483 -109.56247 -83.172976 -262.01111 16.496677 -516.07483 0 692100 -516.07502 -516.07502 -6.4618343 -5.1582234 -9.8056449 -4.4216345 -516.07502 0 692200 -516.07502 -516.07502 1.5437189 1.1234425 1.7706292 1.7370849 -516.07502 0 692300 -516.07502 -516.07502 -0.44355299 -0.15969175 -0.68772303 -0.4832442 -516.07502 0 692400 -516.07502 -516.07502 -0.022560623 -0.016707347 -0.025412524 -0.025561997 -516.07502 0 692500 -516.07502 -516.07502 -0.00022677655 2.1851986e-06 -0.00028152677 -0.00040098808 -516.07502 0 692600 -516.07502 -516.07502 -2.2861384e-05 -3.0391967e-05 -1.359226e-05 -2.4599925e-05 -516.07502 0 692621 -516.07502 -516.07502 -1.7048813e-06 2.875143e-07 -2.1734566e-06 -3.2287017e-06 -516.07502 0 Loop time of 0.596043 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.074231249 -516.075022294 -516.075022294 Force two-norm initial, final = 0.563937 3.21484e-09 Force max component initial, final = 0.358581 2.55119e-09 Final line search alpha, max atom move = 1 2.55119e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51045 | 0.51045 | 0.51045 | 0.0 | 85.64 Neigh | 0.016705 | 0.016705 | 0.016705 | 0.0 | 2.80 Comm | 0.017448 | 0.017448 | 0.017448 | 0.0 | 2.93 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.05078 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 692621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692621 -516.09945 -516.09945 5.3051923 523.34486 -453.46125 -53.968034 -516.09945 0 692700 -516.09971 -516.09971 -0.75474565 0.21969496 -0.93320543 -1.5507265 -516.09971 0 692800 -516.09971 -516.09971 -0.011706938 0.023916871 -0.09773698 0.038699294 -516.09971 0 692900 -516.09971 -516.09971 0.0025465068 -0.003000256 0.0036315578 0.0070082184 -516.09971 0 693000 -516.09971 -516.09971 -4.6713212e-05 -6.2608041e-05 -3.2663266e-05 -4.4868327e-05 -516.09971 0 693100 -516.09971 -516.09971 7.0259591e-09 -5.1803203e-08 -6.1671713e-08 1.3455279e-07 -516.09971 0 693159 -516.09971 -516.09971 2.6619888e-08 8.0223338e-09 9.6401222e-08 -2.4563893e-08 -516.09971 0 Loop time of 0.534066 on 1 procs for 538 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.099445967 -516.099711854 -516.099711854 Force two-norm initial, final = 0.554031 7.90065e-11 Force max component initial, final = 0.413478 7.61806e-11 Final line search alpha, max atom move = 1 7.61806e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45959 | 0.45959 | 0.45959 | 0.0 | 86.05 Neigh | 0.011358 | 0.011358 | 0.011358 | 0.0 | 2.13 Comm | 0.015261 | 0.015261 | 0.015261 | 0.0 | 2.86 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.09 Other | | 0.04727 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 693159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693159 -516.09798 -516.09798 -10.129586 461.2146 -469.69379 -21.909565 -516.09798 0 693200 -516.09807 -516.09807 -2.0643167 -0.72913603 -2.5551998 -2.9086142 -516.09807 0 693298 -516.09807 -516.09807 0.00025008926 0.022559806 -0.0078704127 -0.013939126 -516.09807 0 Loop time of 0.142728 on 1 procs for 139 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.097981162 -516.098068324 -516.098068324 Force two-norm initial, final = 0.520396 3.7123e-05 Force max component initial, final = 0.371087 1.78193e-05 Final line search alpha, max atom move = 1 1.78193e-05 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1253 | 0.1253 | 0.1253 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039818 | 0.0039818 | 0.0039818 | 0.0 | 2.79 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.10 Other | | 0.01328 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 693298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693298 -516.06191 -516.06191 33.734838 378.75164 -454.30097 176.75384 -516.06191 0 693300 -516.062 -516.062 123.35313 99.542204 137.90671 132.61048 -516.062 0 693400 -516.06241 -516.06241 1.0631347 -0.7718698 5.2086728 -1.2473989 -516.06241 0 693500 -516.06241 -516.06241 0.1653516 0.14089171 0.13490379 0.2202593 -516.06241 0 693600 -516.06241 -516.06241 0.026929396 -0.045467652 -0.026429741 0.15268558 -516.06241 0 693700 -516.06241 -516.06241 -0.0086538627 -0.0079758841 -0.0080224979 -0.0099632059 -516.06241 0 693800 -516.06241 -516.06241 -5.4568392e-06 8.6253902e-05 -6.347655e-06 -9.6276765e-05 -516.06241 0 693900 -516.06241 -516.06241 -4.12553e-08 5.6125554e-08 -1.1794678e-07 -6.1944678e-08 -516.06241 0 693958 -516.06241 -516.06241 1.9681049e-07 1.9824327e-07 8.8711226e-08 3.0347697e-07 -516.06241 0 Loop time of 0.701427 on 1 procs for 660 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 = -516.061910864 -516.062413314 -516.062413314 Force two-norm initial, final = 0.501647 2.97063e-10 Force max component initial, final = 0.358924 2.39754e-10 Final line search alpha, max atom move = 1 2.39754e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61422 | 0.61422 | 0.61422 | 0.0 | 87.57 Neigh | 0.012619 | 0.012619 | 0.012619 | 0.0 | 1.80 Comm | 0.018166 | 0.018166 | 0.018166 | 0.0 | 2.59 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.05568 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 693958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693958 -515.98737 -515.98737 243.84352 345.5268 -379.59051 765.59426 -515.98737 0 694000 -515.99008 -515.99008 -45.179354 -28.620294 -51.555757 -55.362012 -515.99008 0 694100 -515.99018 -515.99018 2.5349363 6.6656487 0.32322518 0.61593508 -515.99018 0 694200 -515.99018 -515.99018 -0.70719953 10.962288 -2.0765605 -11.007326 -515.99018 0 694300 -515.99018 -515.99018 0.029440394 0.055607474 -0.16564936 0.19836307 -515.99018 0 694400 -515.99018 -515.99018 0.014410511 0.013055445 0.015522432 0.014653656 -515.99018 0 694500 -515.99018 -515.99018 0.00026141343 -0.00044246094 0.00063673219 0.00058996906 -515.99018 0 694600 -515.99018 -515.99018 2.3346283e-05 -0.00013135738 0.00012341711 7.7979112e-05 -515.99018 0 694700 -515.99018 -515.99018 -1.1768599e-07 -2.8766851e-07 -3.0903355e-07 2.4364407e-07 -515.99018 0 694757 -515.99018 -515.99018 -2.8352324e-09 -1.4649639e-09 -8.2628286e-10 -6.2144505e-09 -515.99018 0 Loop time of 0.771893 on 1 procs for 799 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98737197 -515.990177142 -515.990177142 Force two-norm initial, final = 0.775037 1.96852e-11 Force max component initial, final = 0.604883 4.90944e-12 Final line search alpha, max atom move = 1 4.90944e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65677 | 0.65677 | 0.65677 | 0.0 | 85.09 Neigh | 0.024725 | 0.024725 | 0.024725 | 0.0 | 3.20 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 2.95 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.11 Other | | 0.06662 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 694757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694757 -515.87976 -515.87976 436.86676 275.10961 -279.29459 1314.7852 -515.87976 0 694800 -515.88611 -515.88611 -5.5565069 -18.344391 17.159836 -15.484965 -515.88611 0 694900 -515.88633 -515.88633 0.96797087 1.6359061 0.56815531 0.69985124 -515.88633 0 695000 -515.88633 -515.88633 0.67618639 1.6278355 -0.53341585 0.9341395 -515.88633 0 695100 -515.88633 -515.88633 0.074404295 0.37912563 -0.072249923 -0.083662823 -515.88633 0 695200 -515.88633 -515.88633 -0.06912876 -0.12499161 -0.02831273 -0.054081936 -515.88633 0 695300 -515.88633 -515.88633 -0.0040167976 -0.0031800346 -0.0044985321 -0.0043718262 -515.88633 0 695400 -515.88633 -515.88633 -0.00037573662 -8.6364233e-05 -0.00036989425 -0.00067095139 -515.88633 0 695488 -515.88633 -515.88633 -0.00011008802 -0.00010817727 -0.00011471965 -0.00010736712 -515.88633 0 Loop time of 0.73397 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87976228 -515.886333919 -515.886333919 Force two-norm initial, final = 1.15652 1.55431e-07 Force max component initial, final = 1.03898 9.06928e-08 Final line search alpha, max atom move = 1 9.06928e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62011 | 0.62011 | 0.62011 | 0.0 | 84.49 Neigh | 0.026302 | 0.026302 | 0.026302 | 0.0 | 3.58 Comm | 0.022061 | 0.022061 | 0.022061 | 0.0 | 3.01 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.10 Other | | 0.06464 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 695488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695488 -515.75094 -515.75094 576.24333 196.00776 -182.18856 1714.9108 -515.75094 0 695500 -515.75935 -515.75935 474.12128 855.43445 117.13087 449.79853 -515.75935 0 695600 -515.761 -515.761 -15.469819 -32.524689 -18.117151 4.2323841 -515.761 0 695700 -515.76101 -515.76101 0.13930872 0.21333951 0.41408647 -0.20949984 -515.76101 0 695800 -515.76102 -515.76102 -0.56277627 -0.74228038 -0.32264182 -0.62340659 -515.76102 0 695900 -515.76102 -515.76102 0.0036338523 0.0033858356 0.0043544736 0.0031612476 -515.76102 0 696000 -515.76102 -515.76102 1.3034913e-06 -2.0689229e-06 5.3475812e-07 5.4446385e-06 -515.76102 0 696034 -515.76102 -515.76102 3.1496891e-07 3.2868524e-06 1.9492177e-06 -4.2911633e-06 -515.76102 0 Loop time of 0.689416 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.75094076 -515.761015974 -515.761015974 Force two-norm initial, final = 1.46184 4.7278e-09 Force max component initial, final = 1.35557 3.39153e-09 Final line search alpha, max atom move = 1 3.39153e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55615 | 0.55615 | 0.55615 | 0.0 | 80.67 Neigh | 0.048948 | 0.048948 | 0.048948 | 0.0 | 7.10 Comm | 0.021448 | 0.021448 | 0.021448 | 0.0 | 3.11 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.09 Other | | 0.06211 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696034 -515.61389 -515.61389 681.29391 135.98641 -81.00779 1988.9031 -515.61389 0 696100 -515.62627 -515.62627 -117.4105 -160.59275 -38.606962 -153.0318 -515.62627 0 696200 -515.62662 -515.62662 -0.54233586 3.6516037 1.2551066 -6.5337178 -515.62662 0 696300 -515.62662 -515.62662 -0.65919547 -0.15663201 -0.86667284 -0.95428156 -515.62662 0 696400 -515.62662 -515.62662 0.1618826 0.53192262 0.36736706 -0.41364189 -515.62662 0 696466 -515.62662 -515.62662 0.0064432787 0.0038826345 0.0071234291 0.0083237726 -515.62662 0 Loop time of 0.545243 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.613893067 -515.626623959 -515.626623959 Force two-norm initial, final = 1.67606 1.5785e-05 Force max component initial, final = 1.57277 6.58143e-06 Final line search alpha, max atom move = 1 6.58143e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43695 | 0.43695 | 0.43695 | 0.0 | 80.14 Neigh | 0.041164 | 0.041164 | 0.041164 | 0.0 | 7.55 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 3.19 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.10 Other | | 0.04912 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 696466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696466 -515.48077 -515.48077 709.14591 60.857269 -18.709602 2085.2901 -515.48077 0 696500 -515.49348 -515.49348 -7.8875747 -140.55326 5.2599852 111.63055 -515.49348 0 696600 -515.49416 -515.49416 -35.500649 -32.66571 -60.332943 -13.503294 -515.49416 0 696700 -515.49419 -515.49419 -0.93988159 -1.4821173 -1.1695797 -0.16794774 -515.49419 0 696800 -515.49419 -515.49419 -0.59704379 0.20365106 -1.3054894 -0.68929299 -515.49419 0 696900 -515.49419 -515.49419 -0.043066415 -0.0061809404 0.059662018 -0.18268032 -515.49419 0 697000 -515.49419 -515.49419 -0.00081289202 -0.00093708747 -0.00070111105 -0.00080047754 -515.49419 0 697100 -515.49419 -515.49419 -6.1907315e-05 6.8864939e-07 -0.00010029569 -8.6114902e-05 -515.49419 0 697108 -515.49419 -515.49419 -9.7026507e-05 -6.1705226e-05 -9.4160511e-05 -0.00013521378 -515.49419 0 Loop time of 0.794564 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.480774889 -515.494194641 -515.494194641 Force two-norm initial, final = 1.74901 1.42461e-07 Force max component initial, final = 1.64977 1.06963e-07 Final line search alpha, max atom move = 1 1.06963e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63841 | 0.63841 | 0.63841 | 0.0 | 80.35 Neigh | 0.059107 | 0.059107 | 0.059107 | 0.0 | 7.44 Comm | 0.02509 | 0.02509 | 0.02509 | 0.0 | 3.16 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.07106 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 111 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697108 -515.3571 -515.3571 648.32419 -65.874939 -10.573923 2021.4214 -515.3571 0 697200 -515.36934 -515.36934 7.8298654 7.2650432 9.4341394 6.7904136 -515.36934 0 697300 -515.36938 -515.36938 -0.032894374 -0.70446199 0.49962173 0.10615714 -515.36938 0 697400 -515.36938 -515.36938 0.96767574 0.52726346 2.0739873 0.3017765 -515.36938 0 697500 -515.36938 -515.36938 -0.2504647 -0.32182954 -0.34885299 -0.080711581 -515.36938 0 697573 -515.36938 -515.36938 0.042654039 0.036492313 0.13072271 -0.039252909 -515.36938 0 Loop time of 0.591646 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.357098352 -515.369380344 -515.369380344 Force two-norm initial, final = 1.69293 0.000119139 Force max component initial, final = 1.60005 0.000103518 Final line search alpha, max atom move = 1 0.000103518 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46686 | 0.46686 | 0.46686 | 0.0 | 78.91 Neigh | 0.052824 | 0.052824 | 0.052824 | 0.0 | 8.93 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 3.27 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.09 Other | | 0.05197 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697573 -515.24421 -515.24421 581.69702 -141.28886 4.2124608 1882.1675 -515.24421 0 697600 -515.25377 -515.25377 320.81333 112.0688 463.01477 387.35643 -515.25377 0 697700 -515.25471 -515.25471 -3.1508512 3.0535057 -22.36308 9.8570204 -515.25471 0 697800 -515.25472 -515.25472 0.27382283 3.1495051 -1.9775802 -0.35045644 -515.25472 0 697900 -515.25472 -515.25472 0.11430177 0.61745695 -0.20579515 -0.068756483 -515.25472 0 698000 -515.25472 -515.25472 -0.00040773954 -0.0012543915 0.0014658603 -0.0014346874 -515.25472 0 698099 -515.25472 -515.25472 0.00086069613 0.0013631855 -0.00060153783 0.0018204407 -515.25472 0 Loop time of 0.818038 on 1 procs for 526 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 = -515.244209094 -515.254717594 -515.254717594 Force two-norm initial, final = 1.57767 1.8693e-06 Force max component initial, final = 1.49053 1.4415e-06 Final line search alpha, max atom move = 1 1.4415e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68089 | 0.68089 | 0.68089 | 0.0 | 83.23 Neigh | 0.047124 | 0.047124 | 0.047124 | 0.0 | 5.76 Comm | 0.030393 | 0.030393 | 0.030393 | 0.0 | 3.72 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.07 Other | | 0.05891 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 698099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698099 -515.24986 -515.24986 11.185372 0.52352889 -28.017702 61.050287 -515.24986 0 698100 -515.24987 -515.24987 -12.7459 -9.4238683 -13.847744 -14.966089 -515.24987 0 698200 -515.24988 -515.24988 -0.14895506 0.38980149 -0.46153618 -0.37513048 -515.24988 0 698300 -515.24988 -515.24988 -0.16707196 -0.034759658 -0.11060907 -0.35584716 -515.24988 0 698354 -515.24988 -515.24988 -0.018304995 0.0053872533 -0.023960841 -0.036341398 -515.24988 0 Loop time of 0.404466 on 1 procs for 255 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 = -515.249864267 -515.249877049 -515.249877049 Force two-norm initial, final = 0.0558075 5.11638e-05 Force max component initial, final = 0.0483684 2.8792e-05 Final line search alpha, max atom move = 1 2.8792e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34648 | 0.34648 | 0.34648 | 0.0 | 85.66 Neigh | 0.0046062 | 0.0046062 | 0.0046062 | 0.0 | 1.14 Comm | 0.0086138 | 0.0086138 | 0.0086138 | 0.0 | 2.13 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.08 Other | | 0.04439 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698354 -515.13928 -515.13928 537.9814 -133.58625 34.179277 1713.3512 -515.13928 0 698400 -515.14749 -515.14749 -182.51927 -56.460694 -118.87711 -372.22001 -515.14749 0 698500 -515.14792 -515.14792 2.8537675 5.3838671 -0.63906832 3.8165037 -515.14792 0 698600 -515.14792 -515.14792 3.7525491 1.5395838 -1.837198 11.555262 -515.14792 0 698700 -515.14792 -515.14792 0.16877131 0.33812027 0.25028788 -0.082094217 -515.14792 0 698800 -515.14792 -515.14792 -0.00032986937 4.4965547e-05 -0.00059257209 -0.00044200158 -515.14792 0 698900 -515.14792 -515.14792 6.2585837e-06 -7.3285417e-06 -5.5762276e-07 2.6661916e-05 -515.14792 0 698903 -515.14792 -515.14792 8.917306e-06 1.1749735e-05 6.7373156e-06 8.2648677e-06 -515.14792 0 Loop time of 0.888388 on 1 procs for 549 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 = -515.139282649 -515.147924871 -515.147924871 Force two-norm initial, final = 1.43529 1.29736e-08 Force max component initial, final = 1.35746 9.31414e-09 Final line search alpha, max atom move = 1 9.31414e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71487 | 0.71487 | 0.71487 | 0.0 | 80.47 Neigh | 0.054072 | 0.054072 | 0.054072 | 0.0 | 6.09 Comm | 0.042382 | 0.042382 | 0.042382 | 0.0 | 4.77 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.07 Other | | 0.07632 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698903 -515.05403 -515.05403 485.6075 -106.52829 61.297598 1502.0532 -515.05403 0 699000 -515.06064 -515.06064 -14.660429 -4.4092893 -33.36501 -6.2069863 -515.06064 0 699100 -515.06068 -515.06068 0.2041109 1.6659723 -1.6022593 0.54861971 -515.06068 0 699200 -515.06068 -515.06068 0.11810757 0.17155029 0.0035848699 0.17918755 -515.06068 0 699300 -515.06068 -515.06068 -0.096971325 -0.18838018 0.20772794 -0.31026173 -515.06068 0 699389 -515.06068 -515.06068 0.010564492 0.00070819214 0.03574713 -0.0047618461 -515.06068 0 Loop time of 0.886937 on 1 procs for 486 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 = -515.054025488 -515.060684038 -515.060684038 Force two-norm initial, final = 1.25753 4.3536e-05 Force max component initial, final = 1.19055 2.83434e-05 Final line search alpha, max atom move = 1 2.83434e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72191 | 0.72191 | 0.72191 | 0.0 | 81.39 Neigh | 0.067664 | 0.067664 | 0.067664 | 0.0 | 7.63 Comm | 0.019705 | 0.019705 | 0.019705 | 0.0 | 2.22 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.07 Other | | 0.07697 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 699389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699389 -514.98412 -514.98412 432.39814 -62.580537 84.964875 1274.8101 -514.98412 0 699400 -514.98798 -514.98798 31.810061 131.53398 -125.85558 89.751784 -514.98798 0 699500 -514.98896 -514.98896 -1.8167948 -8.9054164 -3.0597302 6.5147624 -514.98896 0 699600 -514.98896 -514.98896 -2.6107831 -4.5427441 -1.453003 -1.8366022 -514.98896 0 699700 -514.98896 -514.98896 -0.25556543 0.013243926 -0.65551155 -0.12442867 -514.98896 0 699800 -514.98896 -514.98896 0.056669292 0.11173566 -0.090703928 0.14897615 -514.98896 0 699900 -514.98896 -514.98896 0.09691545 0.15062559 0.06768072 0.072440037 -514.98896 0 700000 -514.98896 -514.98896 0.0050600128 0.0026127912 0.0063547065 0.0062125409 -514.98896 0 700100 -514.98896 -514.98896 0.0041056481 0.0043722367 0.0040848169 0.0038598908 -514.98896 0 700200 -514.98896 -514.98896 -5.6610786e-09 -4.6734617e-08 -3.1714735e-08 6.1466116e-08 -514.98896 0 700300 -514.98896 -514.98896 -1.7420281e-08 -2.450293e-08 2.7290115e-08 -5.5048027e-08 -514.98896 0 700316 -514.98896 -514.98896 1.3210079e-08 -8.4654946e-09 4.2301704e-08 5.7940287e-09 -514.98896 0 Loop time of 1.10485 on 1 procs for 927 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.984120066 -514.988961394 -514.988961394 Force two-norm initial, final = 1.06679 3.46331e-11 Force max component initial, final = 1.01083 3.35524e-11 Final line search alpha, max atom move = 1 3.35524e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92709 | 0.92709 | 0.92709 | 0.0 | 83.91 Neigh | 0.040381 | 0.040381 | 0.040381 | 0.0 | 3.65 Comm | 0.033286 | 0.033286 | 0.033286 | 0.0 | 3.01 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.09 Other | | 0.1028 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 700316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700316 -514.92986 -514.92986 382.81825 -3.3110823 107.406 1044.3598 -514.92986 0 700400 -514.93311 -514.93311 -14.686535 -1.010717 -25.980063 -17.068826 -514.93311 0 700500 -514.93314 -514.93314 -1.4391098 -4.3054407 2.0694772 -2.0813659 -514.93314 0 700600 -514.93314 -514.93314 0.035113642 -0.025872113 0.15052645 -0.019313414 -514.93314 0 700700 -514.93314 -514.93314 0.48971552 0.78044125 0.10223376 0.58647155 -514.93314 0 700757 -514.93314 -514.93314 -0.00063784349 0.0011845452 -0.0010092391 -0.0020888365 -514.93314 0 Loop time of 0.565518 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.929857738 -514.933136238 -514.933136238 Force two-norm initial, final = 0.875024 3.57496e-06 Force max component initial, final = 0.828396 1.65691e-06 Final line search alpha, max atom move = 1 1.65691e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4495 | 0.4495 | 0.4495 | 0.0 | 79.49 Neigh | 0.046605 | 0.046605 | 0.046605 | 0.0 | 8.24 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 3.22 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.05061 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 700757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700757 -514.8909 -514.8909 293.43107 48.392206 45.81348 786.08751 -514.8909 0 700800 -514.89271 -514.89271 14.522271 50.398444 -28.343781 21.512149 -514.89271 0 700900 -514.89277 -514.89277 -0.585029 11.805112 -8.8737739 -4.6864256 -514.89277 0 701000 -514.89277 -514.89277 0.17268981 -0.56106632 -0.092192797 1.1713285 -514.89277 0 701100 -514.89277 -514.89277 0.0094182634 0.016375602 0.010314698 0.0015644904 -514.89277 0 701200 -514.89277 -514.89277 0.00033830565 0.00051127343 0.00034745021 0.00015619331 -514.89277 0 701300 -514.89277 -514.89277 2.8104115e-06 1.2445673e-06 4.290315e-06 2.8963522e-06 -514.89277 0 701400 -514.89277 -514.89277 -4.4838327e-08 -5.2940772e-08 -6.006844e-08 -2.1505768e-08 -514.89277 0 701432 -514.89277 -514.89277 -5.6131916e-08 -1.0021963e-07 -4.3617439e-08 -2.4558681e-08 -514.89277 0 Loop time of 0.810716 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.890896369 -514.892773109 -514.892773109 Force two-norm initial, final = 0.657487 8.90175e-11 Force max component initial, final = 0.623726 7.95383e-11 Final line search alpha, max atom move = 1 7.95383e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67297 | 0.67297 | 0.67297 | 0.0 | 83.01 Neigh | 0.03812 | 0.03812 | 0.03812 | 0.0 | 4.70 Comm | 0.024698 | 0.024698 | 0.024698 | 0.0 | 3.05 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.09 Other | | 0.07402 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 701432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701432 -514.86621 -514.86621 212.07825 108.91275 -12.075355 539.39737 -514.86621 0 701500 -514.86709 -514.86709 -47.208974 -32.543461 -98.545989 -10.537472 -514.86709 0 701600 -514.86711 -514.86711 0.40541344 0.37138992 0.1704872 0.6743632 -514.86711 0 701700 -514.86711 -514.86711 -0.016676018 -0.0065793428 -0.071727703 0.028278992 -514.86711 0 701800 -514.86711 -514.86711 0.000750038 0.00068940082 0.00085279497 0.00070791821 -514.86711 0 701824 -514.86711 -514.86711 -3.6130451e-05 -0.00012385127 0.00021768085 -0.00020222093 -514.86711 0 Loop time of 0.581978 on 1 procs for 392 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 = -514.866212404 -514.867108534 -514.867108534 Force two-norm initial, final = 0.457917 4.13541e-07 Force max component initial, final = 0.428091 1.72795e-07 Final line search alpha, max atom move = 1 1.72795e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46644 | 0.46644 | 0.46644 | 0.0 | 80.15 Neigh | 0.027828 | 0.027828 | 0.027828 | 0.0 | 4.78 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 2.50 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.07 Other | | 0.07264 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 701824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701824 -514.85388 -514.85388 71.526783 -31.095209 -10.320711 255.99627 -514.85388 0 701900 -514.85409 -514.85409 -1.4912452 -2.5055956 -1.5629486 -0.40519128 -514.85409 0 702000 -514.85409 -514.85409 -0.0079508468 0.080949276 -0.061911227 -0.042890589 -514.85409 0 702100 -514.85409 -514.85409 -0.017944871 0.01150389 -0.083225971 0.017887469 -514.85409 0 702200 -514.85409 -514.85409 -0.0089303093 -0.010083383 -0.0088186847 -0.0078888605 -514.85409 0 702300 -514.85409 -514.85409 -0.0001245056 -0.00012601826 -0.00012658284 -0.00012091569 -514.85409 0 702400 -514.85409 -514.85409 -9.0149135e-09 -1.0377049e-08 -1.1256352e-08 -5.4113388e-09 -514.85409 0 702417 -514.85409 -514.85409 -5.1704833e-09 -9.1321832e-09 5.7080338e-10 -6.95007e-09 -514.85409 0 Loop time of 0.891201 on 1 procs for 593 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 = -514.853883918 -514.854090877 -514.854090877 Force two-norm initial, final = 0.215119 1.21962e-11 Force max component initial, final = 0.203205 7.24954e-12 Final line search alpha, max atom move = 1 7.24954e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76803 | 0.76803 | 0.76803 | 0.0 | 86.18 Neigh | 0.022786 | 0.022786 | 0.022786 | 0.0 | 2.56 Comm | 0.02192 | 0.02192 | 0.02192 | 0.0 | 2.46 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.09 Other | | 0.07756 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 702417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702417 -514.85204 -514.85204 11.080196 3.2328127 -9.7236971 39.731473 -514.85204 0 702500 -514.85205 -514.85205 -0.15156067 -0.14197736 -0.14237874 -0.17032591 -514.85205 0 702600 -514.85205 -514.85205 -0.0080641197 -0.028499662 0.010045057 -0.0057377546 -514.85205 0 702700 -514.85205 -514.85205 -0.0013180439 -0.0024397588 -0.00044726235 -0.0010671104 -514.85205 0 702800 -514.85205 -514.85205 -1.0616032e-05 1.5604143e-05 2.4441171e-05 -7.1893409e-05 -514.85205 0 702860 -514.85205 -514.85205 -6.3741656e-07 -6.4519061e-07 -5.5318085e-07 -7.1387821e-07 -514.85205 0 Loop time of 0.498306 on 1 procs for 443 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.852043047 -514.852048128 -514.852048128 Force two-norm initial, final = 0.0341301 8.85082e-10 Force max component initial, final = 0.0315402 5.667e-10 Final line search alpha, max atom move = 1 5.667e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4347 | 0.4347 | 0.4347 | 0.0 | 87.23 Neigh | 0.0026286 | 0.0026286 | 0.0026286 | 0.0 | 0.53 Comm | 0.013853 | 0.013853 | 0.013853 | 0.0 | 2.78 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.10 Other | | 0.04652 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 702860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702860 -514.86088 -514.86088 -47.638794 37.226208 -9.1512806 -170.99131 -514.86088 0 702900 -514.86097 -514.86097 -1.1277724 -1.7827837 3.7763537 -5.3768871 -514.86097 0 703000 -514.86098 -514.86098 1.1214496 2.5234271 -0.17174964 1.0126713 -514.86098 0 703100 -514.86098 -514.86098 0.32118763 0.63321085 0.071710549 0.25864149 -514.86098 0 703200 -514.86098 -514.86098 0.78817416 -0.068695829 1.3436963 1.089522 -514.86098 0 703300 -514.86098 -514.86098 0.0040855489 -0.014346712 0.016171796 0.010431563 -514.86098 0 703400 -514.86098 -514.86098 0.0093397215 0.0042298796 0.01407247 0.0097168145 -514.86098 0 703403 -514.86098 -514.86098 -0.0024995948 -0.0019303986 -0.0031892373 -0.0023791484 -514.86098 0 Loop time of 0.648927 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.8608841 -514.860979955 -514.860979955 Force two-norm initial, final = 0.14589 3.74117e-06 Force max component initial, final = 0.13574 2.53166e-06 Final line search alpha, max atom move = 1 2.53166e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55482 | 0.55482 | 0.55482 | 0.0 | 85.50 Neigh | 0.013926 | 0.013926 | 0.013926 | 0.0 | 2.15 Comm | 0.018809 | 0.018809 | 0.018809 | 0.0 | 2.90 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.06062 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 703403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703403 -514.88101 -514.88101 -150.71151 -33.105404 -8.1714301 -410.85768 -514.88101 0 703500 -514.88157 -514.88157 -1.3199915 -2.2852638 -1.09947 -0.57524054 -514.88157 0 703600 -514.88157 -514.88157 -0.81170309 -1.0199104 0.15251459 -1.5677135 -514.88157 0 703700 -514.88157 -514.88157 0.032382452 0.019595917 0.044107862 0.033443578 -514.88157 0 703800 -514.88157 -514.88157 -0.0016938834 0.11806047 -0.19454514 0.071403022 -514.88157 0 703900 -514.88157 -514.88157 -0.00025668683 -0.00016002075 -0.00044750211 -0.00016253762 -514.88157 0 704000 -514.88157 -514.88157 -1.9009443e-05 -2.4985179e-05 -1.5286658e-05 -1.6756492e-05 -514.88157 0 704100 -514.88157 -514.88157 3.2286204e-08 -2.1300031e-08 8.7414066e-09 1.0941724e-07 -514.88157 0 704182 -514.88157 -514.88157 7.0581383e-08 4.0644824e-08 9.5511767e-08 7.5587558e-08 -514.88157 0 Loop time of 0.937528 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.881010522 -514.88157038 -514.88157038 Force two-norm initial, final = 0.343764 1.02372e-10 Force max component initial, final = 0.326142 7.58075e-11 Final line search alpha, max atom move = 1 7.58075e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79423 | 0.79423 | 0.79423 | 0.0 | 84.72 Neigh | 0.027642 | 0.027642 | 0.027642 | 0.0 | 2.95 Comm | 0.027712 | 0.027712 | 0.027712 | 0.0 | 2.96 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.10 Other | | 0.08687 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 704182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704182 -514.91512 -514.91512 -238.26178 -52.474769 -24.262515 -638.04805 -514.91512 0 704200 -514.91632 -514.91632 24.142721 -7.9973447 24.009036 56.416472 -514.91632 0 704300 -514.9165 -514.9165 -2.3836705 -9.9607087 -4.2242359 7.0339332 -514.9165 0 704400 -514.9165 -514.9165 -0.10244653 -1.686453 1.6109208 -0.23180734 -514.9165 0 704500 -514.91651 -514.91651 -0.13477013 -0.059099632 -0.16874402 -0.17646673 -514.91651 0 704600 -514.91651 -514.91651 0.00046761964 -0.0031107007 0.0036065357 0.00090702393 -514.91651 0 704700 -514.91651 -514.91651 3.7695762e-05 -0.0001583557 -0.00012590747 0.00039735046 -514.91651 0 704752 -514.91651 -514.91651 4.8520299e-06 3.1553328e-05 -3.7563531e-05 2.0566293e-05 -514.91651 0 Loop time of 0.821708 on 1 procs for 570 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 = -514.915124026 -514.916505242 -514.916505242 Force two-norm initial, final = 0.53436 8.23925e-08 Force max component initial, final = 0.50642 2.9808e-08 Final line search alpha, max atom move = 1 2.9808e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66473 | 0.66473 | 0.66473 | 0.0 | 80.90 Neigh | 0.042652 | 0.042652 | 0.042652 | 0.0 | 5.19 Comm | 0.031762 | 0.031762 | 0.031762 | 0.0 | 3.87 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.012545 | 0.012545 | 0.012545 | 0.0 | 1.53 Other | | 0.06987 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 704752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704752 -514.96416 -514.96416 -314.49194 -2.30582 -86.976351 -854.19365 -514.96416 0 704800 -514.96659 -514.96659 12.431529 -15.226243 -99.371787 151.89262 -514.96659 0 704900 -514.96669 -514.96669 6.0068901 -1.1198423 8.4806763 10.659836 -514.96669 0 705000 -514.96669 -514.96669 1.8463308 0.7205041 0.5207267 4.2977615 -514.96669 0 705100 -514.96669 -514.96669 1.8016034 2.7655087 2.884351 -0.24504934 -514.96669 0 705200 -514.96669 -514.96669 -0.4522477 -0.26197577 -0.79629586 -0.29847147 -514.96669 0 705300 -514.96669 -514.96669 -0.049171061 -0.094180444 -0.033815744 -0.019516996 -514.96669 0 705400 -514.96669 -514.96669 -0.034342427 -0.072410155 0.019580063 -0.050197191 -514.96669 0 705426 -514.96669 -514.96669 -0.035003148 -0.061013814 -0.00076427185 -0.043231359 -514.96669 0 Loop time of 1.07397 on 1 procs for 674 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 = -514.964159229 -514.966691154 -514.966691154 Force two-norm initial, final = 0.716405 6.09459e-05 Force max component initial, final = 0.677833 4.84017e-05 Final line search alpha, max atom move = 1 4.84017e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86378 | 0.86378 | 0.86378 | 0.0 | 80.43 Neigh | 0.034596 | 0.034596 | 0.034596 | 0.0 | 3.22 Comm | 0.024597 | 0.024597 | 0.024597 | 0.0 | 2.29 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.08 Other | | 0.15 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705426 -515.02892 -515.02892 -374.75425 47.047499 -116.06297 -1055.2473 -515.02892 0 705500 -515.03278 -515.03278 -15.087993 -142.55277 6.1632159 91.125572 -515.03278 0 705600 -515.03284 -515.03284 -1.2299823 -1.4600764 -1.5453174 -0.68455298 -515.03284 0 705700 -515.03284 -515.03284 1.3838275 2.7854533 2.0058386 -0.63980948 -515.03284 0 705800 -515.03284 -515.03284 0.058253435 0.0364073 0.060197711 0.078155293 -515.03284 0 705900 -515.03284 -515.03284 -0.040573748 -0.020292624 -0.061196718 -0.040231902 -515.03284 0 705919 -515.03284 -515.03284 -0.00078066719 0.0093251497 -0.012131775 0.0004646237 -515.03284 0 Loop time of 0.751617 on 1 procs for 493 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 = -515.028923459 -515.032843562 -515.032843562 Force two-norm initial, final = 0.887007 1.33353e-05 Force max component initial, final = 0.837138 9.62157e-06 Final line search alpha, max atom move = 1 9.62157e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58551 | 0.58551 | 0.58551 | 0.0 | 77.90 Neigh | 0.080893 | 0.080893 | 0.080893 | 0.0 | 10.76 Comm | 0.019567 | 0.019567 | 0.019567 | 0.0 | 2.60 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.08 Other | | 0.06497 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 705919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705919 -515.10933 -515.10933 -430.3292 84.436528 -94.12471 -1281.2994 -515.10933 0 706000 -515.11464 -515.11464 59.241724 4.6124638 129.37458 43.738129 -515.11464 0 706100 -515.11479 -515.11479 5.7509528 8.7831771 11.834153 -3.3644714 -515.11479 0 706200 -515.1148 -515.1148 1.1915159 0.84142128 4.1560341 -1.4229076 -515.1148 0 706300 -515.1148 -515.1148 0.41546232 0.32531052 0.64693045 0.27414599 -515.1148 0 706400 -515.1148 -515.1148 0.16291782 0.32354873 0.2203942 -0.05518947 -515.1148 0 706500 -515.1148 -515.1148 0.20584199 0.10849137 0.54614083 -0.037106243 -515.1148 0 706600 -515.1148 -515.1148 0.088174691 0.082193328 0.072031341 0.1102994 -515.1148 0 706700 -515.1148 -515.1148 -0.0097028398 -0.00098317434 -0.022405019 -0.0057203265 -515.1148 0 706800 -515.1148 -515.1148 -1.134582e-05 -2.8536596e-05 -4.0573702e-06 -1.4434927e-06 -515.1148 0 706900 -515.1148 -515.1148 1.0229636e-07 -7.5555402e-08 -1.2135296e-06 1.5959741e-06 -515.1148 0 706985 -515.1148 -515.1148 3.8765961e-07 3.493437e-07 5.7614554e-07 2.3748958e-07 -515.1148 0 Loop time of 1.3385 on 1 procs for 1066 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.109331186 -515.114802857 -515.114802857 Force two-norm initial, final = 1.07258 5.67825e-10 Force max component initial, final = 1.01612 4.56764e-10 Final line search alpha, max atom move = 1 4.56764e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.115 | 1.115 | 1.115 | 0.0 | 83.30 Neigh | 0.059608 | 0.059608 | 0.059608 | 0.0 | 4.45 Comm | 0.040131 | 0.040131 | 0.040131 | 0.0 | 3.00 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.10 Other | | 0.1223 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 706985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706985 -515.20451 -515.20451 -503.01895 95.797282 -70.452731 -1534.4014 -515.20451 0 707000 -515.21065 -515.21065 -9.5547747 149.31938 -41.895038 -136.08867 -515.21065 0 707100 -515.21193 -515.21193 -1.1837656 -4.8878935 2.7428895 -1.4062927 -515.21193 0 707200 -515.21195 -515.21195 -0.77145293 -3.2924815 1.2746288 -0.2965061 -515.21195 0 707300 -515.21195 -515.21195 0.1586616 0.29032302 -0.67511634 0.86077813 -515.21195 0 707400 -515.21195 -515.21195 4.8680094e-06 6.56694e-05 -3.9579505e-05 -1.1485867e-05 -515.21195 0 707500 -515.21195 -515.21195 -5.4750551e-06 -6.9641609e-06 -4.3365219e-06 -5.1244824e-06 -515.21195 0 707600 -515.21195 -515.21195 6.1142195e-08 1.0371586e-07 3.7186459e-08 4.2524268e-08 -515.21195 0 707638 -515.21195 -515.21195 3.4423915e-09 -4.3243162e-09 7.1205174e-09 7.5309732e-09 -515.21195 0 Loop time of 0.824857 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.204505859 -515.211946469 -515.211946469 Force two-norm initial, final = 1.27824 1.41104e-11 Force max component initial, final = 1.21639 5.97047e-12 Final line search alpha, max atom move = 1 5.97047e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6788 | 0.6788 | 0.6788 | 0.0 | 82.29 Neigh | 0.045834 | 0.045834 | 0.045834 | 0.0 | 5.56 Comm | 0.024919 | 0.024919 | 0.024919 | 0.0 | 3.02 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.09 Other | | 0.07439 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707638 -515.31335 -515.31335 -568.99718 89.408333 -43.236565 -1753.1633 -515.31335 0 707700 -515.32264 -515.32264 9.7211178 43.024819 -120.5679 106.70643 -515.32264 0 707800 -515.32289 -515.32289 -10.722755 -34.55583 -17.300557 19.688122 -515.32289 0 707900 -515.3229 -515.3229 9.3401988 14.239156 10.241993 3.5394478 -515.3229 0 708000 -515.3229 -515.3229 -2.343115 -2.3027075 -1.9690639 -2.7575735 -515.3229 0 708100 -515.3229 -515.3229 0.094212695 0.094854213 0.19800956 -0.010225683 -515.3229 0 708200 -515.3229 -515.3229 0.011241735 0.0032774078 0.044040176 -0.01359238 -515.3229 0 708300 -515.3229 -515.3229 0.0019867731 0.00062733458 0.0039103342 0.0014226505 -515.3229 0 708378 -515.3229 -515.3229 1.3833132e-05 4.3237187e-05 8.0947044e-05 -8.2684836e-05 -515.3229 0 Loop time of 1.00252 on 1 procs for 740 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 = -515.313347284 -515.32290312 -515.32290312 Force two-norm initial, final = 1.45608 1.6022e-07 Force max component initial, final = 1.38924 6.5527e-08 Final line search alpha, max atom move = 1 6.5527e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78463 | 0.78463 | 0.78463 | 0.0 | 78.27 Neigh | 0.069859 | 0.069859 | 0.069859 | 0.0 | 6.97 Comm | 0.028184 | 0.028184 | 0.028184 | 0.0 | 2.81 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.08 Other | | 0.1188 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708378 -515.43487 -515.43487 -680.45858 33.675505 -9.076508 -2065.9747 -515.43487 0 708400 -515.44624 -515.44624 457.59872 647.52877 246.52242 478.74496 -515.44624 0 708500 -515.44772 -515.44772 -3.4620012 -3.5188818 -6.6712334 -0.19588829 -515.44772 0 708600 -515.44774 -515.44774 -1.9568103 -4.1541616 -8.1390832 6.4228138 -515.44774 0 708700 -515.44774 -515.44774 -5.9499141 -7.3595129 -5.9925146 -4.4977146 -515.44774 0 708800 -515.44774 -515.44774 0.65812291 1.9477706 -0.043116172 0.069714272 -515.44774 0 708900 -515.44774 -515.44774 0.65351901 0.5112895 0.077984466 1.3712831 -515.44774 0 709000 -515.44774 -515.44774 0.23031424 0.53019754 -0.0070302889 0.16777546 -515.44774 0 709100 -515.44774 -515.44774 0.34890812 0.75229547 0.37157043 -0.077141543 -515.44774 0 709200 -515.44774 -515.44774 0.022797961 -0.026663452 0.092623333 0.002434001 -515.44774 0 709295 -515.44774 -515.44774 -0.0022687455 -0.011477856 0.002808339 0.0018632805 -515.44774 0 Loop time of 1.11141 on 1 procs for 917 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 = -515.434865463 -515.447743373 -515.447743373 Force two-norm initial, final = 1.70495 9.81947e-06 Force max component initial, final = 1.63638 9.0847e-06 Final line search alpha, max atom move = 1 9.0847e-06 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9335 | 0.9335 | 0.9335 | 0.0 | 83.99 Neigh | 0.067171 | 0.067171 | 0.067171 | 0.0 | 6.04 Comm | 0.030492 | 0.030492 | 0.030492 | 0.0 | 2.74 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.08 Other | | 0.0791 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709295 -515.5711 -515.5711 -748.56943 -78.946657 -15.582834 -2151.1788 -515.5711 0 709300 -515.58041 -515.58041 -96.58951 227.29339 309.48602 -826.54794 -515.58041 0 709400 -515.5854 -515.5854 -22.775639 65.728623 -105.50452 -28.551021 -515.5854 0 709500 -515.58553 -515.58553 -2.6355498 -14.616053 18.46444 -11.755036 -515.58553 0 709600 -515.58553 -515.58553 3.5361055 2.6777014 8.0171866 -0.086571499 -515.58553 0 709700 -515.58553 -515.58553 0.53685994 1.3722092 -0.25501818 0.49338877 -515.58553 0 709800 -515.58553 -515.58553 0.07880912 0.16278029 0.039260529 0.034386539 -515.58553 0 709879 -515.58553 -515.58553 -0.016057054 -0.028568317 0.050392637 -0.069995481 -515.58553 0 Loop time of 0.651403 on 1 procs for 584 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.571104746 -515.585531566 -515.585531566 Force two-norm initial, final = 1.78032 0.000101503 Force max component initial, final = 1.70293 5.54167e-05 Final line search alpha, max atom move = 1 5.54167e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51715 | 0.51715 | 0.51715 | 0.0 | 79.39 Neigh | 0.060814 | 0.060814 | 0.060814 | 0.0 | 9.34 Comm | 0.020597 | 0.020597 | 0.020597 | 0.0 | 3.16 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.09 Other | | 0.05214 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709879 -515.71826 -515.71826 -777.69923 -186.21482 3.3978126 -2150.2807 -515.71826 0 709900 -515.73148 -515.73148 -74.068463 1.6475492 -80.503522 -143.34942 -515.73148 0 710000 -515.73283 -515.73283 53.419233 19.089457 70.340549 70.827693 -515.73283 0 710100 -515.73288 -515.73288 5.8224179 4.0653626 10.210512 3.1913793 -515.73288 0 710200 -515.73288 -515.73288 3.2366192 3.6498612 3.3288511 2.7311453 -515.73288 0 710300 -515.73288 -515.73288 -1.2195846 -0.60494854 -3.4031885 0.34938335 -515.73288 0 710400 -515.73288 -515.73288 -0.0071653568 0.0085353826 0.01714658 -0.047178033 -515.73288 0 710500 -515.73288 -515.73288 -0.0049712652 -0.0061395397 -0.0052024187 -0.0035718371 -515.73288 0 710600 -515.73288 -515.73288 -5.0618785e-07 -9.2399214e-07 -3.2038458e-07 -2.7418684e-07 -515.73288 0 710613 -515.73288 -515.73288 4.6915942e-06 6.5764998e-06 3.0128668e-06 4.485416e-06 -515.73288 0 Loop time of 0.764499 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 = -515.718256536 -515.732881564 -515.732881564 Force two-norm initial, final = 1.78821 1.05048e-08 Force max component initial, final = 1.70122 5.19945e-09 Final line search alpha, max atom move = 1 5.19945e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62441 | 0.62441 | 0.62441 | 0.0 | 81.68 Neigh | 0.0546 | 0.0546 | 0.0546 | 0.0 | 7.14 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 3.03 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.10 Other | | 0.06142 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710613 -515.86573 -515.86573 -704.50149 -217.24443 98.811675 -1995.0717 -515.86573 0 710700 -515.87829 -515.87829 -73.338097 -92.122427 -83.986702 -43.905163 -515.87829 0 710800 -515.87846 -515.87846 -1.3763077 8.4844386 -9.5523911 -3.0609707 -515.87846 0 710900 -515.87847 -515.87847 2.8829278 2.7481861 3.715967 2.1846304 -515.87847 0 711000 -515.87847 -515.87847 -0.03032534 0.016806194 -0.059030578 -0.048751636 -515.87847 0 711040 -515.87847 -515.87847 -0.05800661 -0.10554283 -0.024933969 -0.043543033 -515.87847 0 Loop time of 0.453177 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.865730889 -515.878465814 -515.878465814 Force two-norm initial, final = 1.66715 9.26516e-05 Force max component initial, final = 1.57753 8.34042e-05 Final line search alpha, max atom move = 1 8.34042e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35881 | 0.35881 | 0.35881 | 0.0 | 79.18 Neigh | 0.043628 | 0.043628 | 0.043628 | 0.0 | 9.63 Comm | 0.014486 | 0.014486 | 0.014486 | 0.0 | 3.20 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.09 Other | | 0.03576 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711040 -515.99881 -515.99881 -596.1449 -287.88492 206.93515 -1707.4849 -515.99881 0 711100 -516.00789 -516.00789 -106.42152 -186.90481 -39.942636 -92.41711 -516.00789 0 711200 -516.00821 -516.00821 -5.1093703 7.2492007 -19.562317 -3.0149942 -516.00821 0 711300 -516.00821 -516.00821 0.50667351 0.59552397 1.3150541 -0.39055754 -516.00821 0 711400 -516.00821 -516.00821 -0.15184923 0.94044189 -0.52846083 -0.86752877 -516.00821 0 711500 -516.00821 -516.00821 -0.023457213 -0.0061983261 0.0055941894 -0.069767503 -516.00821 0 711526 -516.00821 -516.00821 0.00074671265 -0.00083469436 0.0014654553 0.001609377 -516.00821 0 Loop time of 0.536208 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 = -515.998811464 -516.008212366 -516.008212366 Force two-norm initial, final = 1.44727 2.21059e-06 Force max component initial, final = 1.34948 1.27216e-06 Final line search alpha, max atom move = 1 1.27216e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43097 | 0.43097 | 0.43097 | 0.0 | 80.37 Neigh | 0.044472 | 0.044472 | 0.044472 | 0.0 | 8.29 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 3.12 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.09 Other | | 0.04343 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 711526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711526 -516.10303 -516.10303 -449.15867 -380.06699 322.03407 -1289.4431 -516.10303 0 711600 -516.10835 -516.10835 -13.962419 -54.753965 3.4036706 9.4630379 -516.10835 0 711700 -516.10842 -516.10842 3.891193 2.9904824 3.8897458 4.7933508 -516.10842 0 711800 -516.10842 -516.10842 -0.13155944 -0.035777243 0.35041942 -0.7093205 -516.10842 0 711900 -516.10842 -516.10842 0.0033834887 -0.0040188654 -0.049955166 0.064124498 -516.10842 0 712000 -516.10842 -516.10842 0.00022708134 0.0016188973 0.0022859046 -0.0032235579 -516.10842 0 712100 -516.10842 -516.10842 -6.2549992e-08 7.1515669e-07 -1.4078445e-06 5.0503782e-07 -516.10842 0 712200 -516.10842 -516.10842 6.6417118e-08 8.2551534e-08 6.7975976e-08 4.8723843e-08 -516.10842 0 712270 -516.10842 -516.10842 -6.8805827e-09 -3.8299089e-09 -2.7821648e-09 -1.4029674e-08 -516.10842 0 Loop time of 0.802403 on 1 procs for 744 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.103029017 -516.108418346 -516.108418346 Force two-norm initial, final = 1.14351 1.51584e-11 Force max component initial, final = 1.01869 1.10855e-11 Final line search alpha, max atom move = 1 1.10855e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6679 | 0.6679 | 0.6679 | 0.0 | 83.24 Neigh | 0.042283 | 0.042283 | 0.042283 | 0.0 | 5.27 Comm | 0.02392 | 0.02392 | 0.02392 | 0.0 | 2.98 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.06745 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 712270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712270 -516.16748 -516.16748 -273.04106 -469.27664 430.16005 -780.0066 -516.16748 0 712300 -516.16928 -516.16928 17.367227 151.2255 -26.526329 -72.597491 -516.16928 0 712400 -516.16949 -516.16949 2.4013594 -10.132009 4.4183022 12.917785 -516.16949 0 712500 -516.1695 -516.1695 -0.94786682 -0.055467661 0.48212369 -3.2702565 -516.1695 0 712600 -516.1695 -516.1695 -1.0198694 -1.6702989 -0.77855808 -0.61075124 -516.1695 0 712700 -516.1695 -516.1695 0.041164612 0.075609752 -0.018518042 0.066402125 -516.1695 0 712710 -516.1695 -516.1695 -0.003580485 -0.058568329 -0.010680361 0.058507235 -516.1695 0 Loop time of 0.490285 on 1 procs for 440 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.167484413 -516.169499866 -516.169499866 Force two-norm initial, final = 0.821823 9.62573e-05 Force max component initial, final = 0.616057 4.62578e-05 Final line search alpha, max atom move = 1 4.62578e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39258 | 0.39258 | 0.39258 | 0.0 | 80.07 Neigh | 0.041636 | 0.041636 | 0.041636 | 0.0 | 8.49 Comm | 0.01546 | 0.01546 | 0.01546 | 0.0 | 3.15 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.09 Other | | 0.04005 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 712710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712710 -516.18887 -516.18887 -88.988315 -528.88253 513.44323 -251.52564 -516.18887 0 712800 -516.18918 -516.18918 0.28233136 0.69185366 1.2044867 -1.0493463 -516.18918 0 712900 -516.18918 -516.18918 -0.15984842 -0.056154164 -0.1954291 -0.22796201 -516.18918 0 713000 -516.18918 -516.18918 0.011234935 0.029204888 0.067150425 -0.062650509 -516.18918 0 713100 -516.18918 -516.18918 -0.12787308 -0.17524318 -0.11020888 -0.098167173 -516.18918 0 713200 -516.18918 -516.18918 1.2325141e-05 8.2356538e-06 -2.2145525e-05 5.0885293e-05 -516.18918 0 713225 -516.18918 -516.18918 -0.00026635142 -0.00024929013 -0.0001893192 -0.00036044494 -516.18918 0 Loop time of 0.53049 on 1 procs for 515 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.188873418 -516.1891802 -516.1891802 Force two-norm initial, final = 0.618718 3.82999e-07 Force max component initial, final = 0.41765 2.84647e-07 Final line search alpha, max atom move = 1 2.84647e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45813 | 0.45813 | 0.45813 | 0.0 | 86.36 Neigh | 0.010315 | 0.010315 | 0.010315 | 0.0 | 1.94 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 2.84 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.04639 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 713225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713225 -516.17264 -516.17264 77.232202 -539.90965 557.26737 214.33889 -516.17264 0 713300 -516.17289 -516.17289 -0.76894397 -0.27179533 -1.3813329 -0.65370366 -516.17289 0 713400 -516.17289 -516.17289 -0.65735717 -0.89731177 1.5351785 -2.6099382 -516.17289 0 713500 -516.17289 -516.17289 -0.2450485 0.20211194 -1.2962797 0.35902228 -516.17289 0 713600 -516.17289 -516.17289 0.056852893 0.047051335 0.11916461 0.0043427333 -516.17289 0 713700 -516.17289 -516.17289 -0.0019953222 -0.0020622208 0.0014385451 -0.0053622908 -516.17289 0 713800 -516.17289 -516.17289 -0.0050016022 -0.0067533825 -0.008601521 0.00035009695 -516.17289 0 713894 -516.17289 -516.17289 0.00048971004 0.00097671474 -0.00040635106 0.00089876644 -516.17289 0 Loop time of 0.650893 on 1 procs for 669 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.172635789 -516.17289265 -516.17289265 Force two-norm initial, final = 0.63823 1.12021e-06 Force max component initial, final = 0.440043 7.71509e-07 Final line search alpha, max atom move = 1 7.71509e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56812 | 0.56812 | 0.56812 | 0.0 | 87.28 Neigh | 0.0081239 | 0.0081239 | 0.0081239 | 0.0 | 1.25 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 2.76 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.10 Other | | 0.05594 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 713894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713894 -516.13016 -516.13016 205.82644 -497.5255 556.99594 558.00887 -516.13016 0 713900 -516.13089 -516.13089 164.76633 60.971374 362.47787 70.849739 -516.13089 0 714000 -516.13119 -516.13119 -9.4892017 0.5691896 -8.4263705 -20.610424 -516.13119 0 714100 -516.13119 -516.13119 -0.1653731 0.0043671343 0.27441539 -0.77490182 -516.13119 0 714200 -516.13119 -516.13119 0.047738996 0.00095235918 0.086670985 0.055593645 -516.13119 0 714300 -516.13119 -516.13119 -1.0386916e-05 -4.1218277e-06 -6.1998773e-06 -2.0839042e-05 -516.13119 0 714400 -516.13119 -516.13119 1.3187647e-08 4.3944211e-06 -5.9479288e-06 1.5930707e-06 -516.13119 0 714500 -516.13119 -516.13119 -1.8889166e-08 -2.9610024e-08 -5.208904e-08 2.5031566e-08 -516.13119 0 714526 -516.13119 -516.13119 2.1242334e-09 8.3585402e-09 -1.018138e-09 -9.6770208e-10 -516.13119 0 Loop time of 0.62212 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.130162292 -516.131190743 -516.131190743 Force two-norm initial, final = 0.75102 8.78161e-12 Force max component initial, final = 0.440647 6.60308e-12 Final line search alpha, max atom move = 1 6.60308e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52825 | 0.52825 | 0.52825 | 0.0 | 84.91 Neigh | 0.02352 | 0.02352 | 0.02352 | 0.0 | 3.78 Comm | 0.017996 | 0.017996 | 0.017996 | 0.0 | 2.89 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.05166 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 714526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714526 -516.07438 -516.07438 289.74417 -407.74142 518.62325 758.35067 -516.07438 0 714600 -516.0761 -516.0761 -9.9632778 -1.8050959 -19.773936 -8.3108013 -516.0761 0 714700 -516.07613 -516.07613 -0.24602869 0.46466432 -0.72189565 -0.48085474 -516.07613 0 714800 -516.07613 -516.07613 0.23298532 0.44804118 0.13245389 0.11846089 -516.07613 0 714900 -516.07613 -516.07613 -0.0012961395 -0.01172167 -0.0011834705 0.0090167222 -516.07613 0 715000 -516.07613 -516.07613 -5.2326916e-05 0.0016381324 0.0013595973 -0.0031547105 -516.07613 0 715100 -516.07613 -516.07613 -0.00023294417 -0.00019527367 -0.00027843588 -0.00022512296 -516.07613 0 715200 -516.07613 -516.07613 9.0322085e-07 9.6929541e-07 9.4350608e-07 7.9686107e-07 -516.07613 0 715300 -516.07613 -516.07613 4.807589e-08 -1.935128e-07 -8.9982112e-08 4.2772258e-07 -516.07613 0 715339 -516.07613 -516.07613 -4.6632935e-09 5.0838416e-11 -1.0344551e-08 -3.6961674e-09 -516.07613 0 Loop time of 0.833115 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.074381377 -516.076129351 -516.076129351 Force two-norm initial, final = 0.818508 1.56291e-11 Force max component initial, final = 0.598921 8.1699e-12 Final line search alpha, max atom move = 1 8.1699e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70976 | 0.70976 | 0.70976 | 0.0 | 85.19 Neigh | 0.026476 | 0.026476 | 0.026476 | 0.0 | 3.18 Comm | 0.024107 | 0.024107 | 0.024107 | 0.0 | 2.89 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.09 Other | | 0.07182 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 715339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715339 -516.0166 -516.0166 333.35206 -280.79542 453.59475 827.25686 -516.0166 0 715400 -516.01856 -516.01856 -15.285959 -24.526777 -24.100824 2.7697239 -516.01856 0 715500 -516.01859 -516.01859 -0.27030576 -0.29423336 -0.89998956 0.38330564 -516.01859 0 715600 -516.01859 -516.01859 0.21955501 -0.26424249 0.34649479 0.57641272 -516.01859 0 715700 -516.01859 -516.01859 -1.1401492e-05 -0.00023283421 0.00024262887 -4.3999131e-05 -516.01859 0 715751 -516.01859 -516.01859 3.5487466e-06 -0.00032454049 0.00037767018 -4.2483451e-05 -516.01859 0 Loop time of 0.43338 on 1 procs for 412 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.01659719 -516.018591513 -516.018591513 Force two-norm initial, final = 0.806419 3.96666e-07 Force max component initial, final = 0.653448 2.9835e-07 Final line search alpha, max atom move = 1 2.9835e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35764 | 0.35764 | 0.35764 | 0.0 | 82.52 Neigh | 0.025846 | 0.025846 | 0.025846 | 0.0 | 5.96 Comm | 0.013018 | 0.013018 | 0.013018 | 0.0 | 3.00 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.10 Other | | 0.03638 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 715751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715751 -515.96539 -515.96539 347.60179 -124.96545 373.69484 794.07598 -515.96539 0 715800 -515.9671 -515.9671 10.065472 14.532472 3.4504917 12.213452 -515.9671 0 715900 -515.96716 -515.96716 0.42555177 0.48948493 0.72414051 0.063029858 -515.96716 0 716000 -515.96716 -515.96716 1.0676879 0.37397097 1.0834969 1.7455958 -515.96716 0 716100 -515.96716 -515.96716 0.025764482 -0.015518044 0.015196391 0.077615097 -515.96716 0 716200 -515.96716 -515.96716 -0.0051095961 -0.017451473 0.0051934231 -0.0030707385 -515.96716 0 716300 -515.96716 -515.96716 0.00015304831 0.00012707115 0.00033219729 -1.2350723e-07 -515.96716 0 716366 -515.96716 -515.96716 -3.2794545e-06 -3.6683874e-06 -5.2433489e-06 -9.2662705e-07 -515.96716 0 Loop time of 0.627772 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.965385234 -515.967164597 -515.967164597 Force two-norm initial, final = 0.728435 6.54775e-09 Force max component initial, final = 0.627359 4.14318e-09 Final line search alpha, max atom move = 1 4.14318e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53347 | 0.53347 | 0.53347 | 0.0 | 84.98 Neigh | 0.022282 | 0.022282 | 0.022282 | 0.0 | 3.55 Comm | 0.018125 | 0.018125 | 0.018125 | 0.0 | 2.89 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.05314 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 716366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716366 -515.92683 -515.92683 345.63704 56.363867 288.31952 692.22774 -515.92683 0 716400 -515.92807 -515.92807 -69.696835 -91.133674 -39.365325 -78.591506 -515.92807 0 716500 -515.92814 -515.92814 1.921045 4.7830307 -1.0451469 2.0252511 -515.92814 0 716600 -515.92814 -515.92814 1.6877992 2.8943396 0.14998422 2.0190737 -515.92814 0 716700 -515.92814 -515.92814 -0.84880301 -0.37112968 -1.3584791 -0.81680024 -515.92814 0 716800 -515.92814 -515.92814 -0.056768148 -0.29156789 -0.12508535 0.24634879 -515.92814 0 716900 -515.92814 -515.92814 -0.032574661 0.077642048 0.022059535 -0.19742556 -515.92814 0 717000 -515.92814 -515.92814 -0.025256399 -0.1604058 -0.02145964 0.10609624 -515.92814 0 717100 -515.92814 -515.92814 -0.0014283468 0.019910456 -0.014481566 -0.0097139312 -515.92814 0 717200 -515.92814 -515.92814 0.00015823887 0.0011033405 -0.00034919568 -0.00027942818 -515.92814 0 717300 -515.92814 -515.92814 3.2873401e-05 4.1962716e-05 3.07225e-05 2.5934987e-05 -515.92814 0 717400 -515.92814 -515.92814 -8.7410779e-08 -1.2219832e-08 -1.1161789e-07 -1.3839461e-07 -515.92814 0 717454 -515.92814 -515.92814 -2.6546845e-09 -3.4860761e-09 -8.617023e-09 4.1390457e-09 -515.92814 0 Loop time of 1.08381 on 1 procs for 1088 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.926831408 -515.928139413 -515.928139413 Force two-norm initial, final = 0.617595 9.45573e-12 Force max component initial, final = 0.547006 6.81069e-12 Final line search alpha, max atom move = 1 6.81069e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94156 | 0.94156 | 0.94156 | 0.0 | 86.88 Neigh | 0.020825 | 0.020825 | 0.020825 | 0.0 | 1.92 Comm | 0.029799 | 0.029799 | 0.029799 | 0.0 | 2.75 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.10 Other | | 0.09038 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 717454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717454 -515.90239 -515.90239 166.35303 -124.38441 168.68189 454.76161 -515.90239 0 717500 -515.90287 -515.90287 10.047477 11.955994 7.8476739 10.338764 -515.90287 0 717600 -515.9029 -515.9029 0.044034446 1.30023 -0.54080696 -0.62731974 -515.9029 0 717700 -515.9029 -515.9029 0.19739749 0.66231034 0.24245299 -0.31257086 -515.9029 0 717800 -515.9029 -515.9029 -0.06544613 -0.0076273753 -0.17031518 -0.018395838 -515.9029 0 717900 -515.9029 -515.9029 5.5175432e-07 -1.6048439e-06 9.2373846e-05 -8.9113739e-05 -515.9029 0 718000 -515.9029 -515.9029 7.7557186e-07 -4.7051097e-07 3.5711974e-07 2.4401068e-06 -515.9029 0 718100 -515.9029 -515.9029 -1.1023689e-08 -4.533801e-08 -5.9492703e-10 1.2861869e-08 -515.9029 0 718149 -515.9029 -515.9029 3.3446284e-11 -5.9785681e-10 3.6096618e-09 -2.9114661e-09 -515.9029 0 Loop time of 0.698538 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.902393141 -515.902903786 -515.902903786 Force two-norm initial, final = 0.408312 7.49533e-12 Force max component initial, final = 0.359432 2.85323e-12 Final line search alpha, max atom move = 1 2.85323e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59848 | 0.59848 | 0.59848 | 0.0 | 85.68 Neigh | 0.019697 | 0.019697 | 0.019697 | 0.0 | 2.82 Comm | 0.019963 | 0.019963 | 0.019963 | 0.0 | 2.86 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.09 Other | | 0.05963 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 718149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718149 -515.88927 -515.88927 93.350471 -60.376567 75.57032 264.85766 -515.88927 0 718200 -515.88941 -515.88941 -6.9377636 -35.866734 10.127729 4.9257146 -515.88941 0 718300 -515.88941 -515.88941 -0.5964187 -1.335664 0.70131095 -1.154903 -515.88941 0 718400 -515.88941 -515.88941 0.024338659 0.036100494 0.074159171 -0.037243689 -515.88941 0 718500 -515.88941 -515.88941 -0.070237554 -0.08579098 -0.029562823 -0.09535886 -515.88941 0 718600 -515.88941 -515.88941 -2.0730777e-05 0.00026357795 0.0001465562 -0.00047232648 -515.88941 0 718673 -515.88941 -515.88941 -1.0021511e-05 -7.2933639e-06 -1.1391939e-05 -1.1379231e-05 -515.88941 0 Loop time of 0.514567 on 1 procs for 524 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889273507 -515.889411014 -515.889411014 Force two-norm initial, final = 0.227652 1.64868e-08 Force max component initial, final = 0.209358 9.00532e-09 Final line search alpha, max atom move = 1 9.00532e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44159 | 0.44159 | 0.44159 | 0.0 | 85.82 Neigh | 0.01335 | 0.01335 | 0.01335 | 0.0 | 2.59 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 2.89 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.10 Other | | 0.04419 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 33 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 : 718673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718673 -515.88821 -515.88821 35.991644 39.116927 -11.700428 80.558432 -515.88821 0 718700 -515.88822 -515.88822 -13.009211 -9.8262282 -0.81911387 -28.38229 -515.88822 0 718800 -515.88822 -515.88822 0.072416579 -0.020484512 -0.32123127 0.55896552 -515.88822 0 718900 -515.88822 -515.88822 -0.031019766 -0.045940642 -0.056902948 0.0097842911 -515.88822 0 719000 -515.88822 -515.88822 0.0013205655 0.00066318652 0.00060376923 0.0026947408 -515.88822 0 719059 -515.88822 -515.88822 -0.00010982977 -0.0032046882 0.0027752547 9.9944256e-05 -515.88822 0 Loop time of 0.379303 on 1 procs for 386 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888208864 -515.888217932 -515.888217932 Force two-norm initial, final = 0.0724688 3.37043e-06 Force max component initial, final = 0.0636814 2.53333e-06 Final line search alpha, max atom move = 1 2.53333e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33123 | 0.33123 | 0.33123 | 0.0 | 87.33 Neigh | 0.0033526 | 0.0033526 | 0.0033526 | 0.0 | 0.88 Comm | 0.010578 | 0.010578 | 0.010578 | 0.0 | 2.79 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.11 Other | | 0.03366 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 719059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719059 -515.89882 -515.89882 -17.052848 137.08313 -95.7483 -92.493373 -515.89882 0 719100 -515.89893 -515.89893 2.6610246 1.8072011 4.2583539 1.9175187 -515.89893 0 719200 -515.89893 -515.89893 0.0097113295 -0.57300395 0.0036467175 0.59849122 -515.89893 0 719300 -515.89893 -515.89893 -0.021846318 -0.21915485 -0.066145862 0.21976176 -515.89893 0 719400 -515.89893 -515.89893 -0.009567884 -0.15986852 0.18278409 -0.051619219 -515.89893 0 719500 -515.89893 -515.89893 0.0055345115 0.0071042632 0.0035743826 0.0059248885 -515.89893 0 719580 -515.89893 -515.89893 -5.1605654e-07 -0.0002760588 0.00018966675 8.4843885e-05 -515.89893 0 Loop time of 0.513416 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 = -515.89881734 -515.898929148 -515.898929148 Force two-norm initial, final = 0.162152 2.75395e-07 Force max component initial, final = 0.108366 2.18214e-07 Final line search alpha, max atom move = 1 2.18214e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44829 | 0.44829 | 0.44829 | 0.0 | 87.32 Neigh | 0.0045998 | 0.0045998 | 0.0045998 | 0.0 | 0.90 Comm | 0.014387 | 0.014387 | 0.014387 | 0.0 | 2.80 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.10 Other | | 0.04551 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 719580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719580 -515.92127 -515.92127 -171.57638 -11.390018 -198.60526 -304.73387 -515.92127 0 719600 -515.92177 -515.92177 -30.440516 -34.097949 -33.176252 -24.047347 -515.92177 0 719700 -515.92181 -515.92181 0.055120454 1.5936247 -1.2543116 -0.17395175 -515.92181 0 719800 -515.92181 -515.92181 0.21086131 -0.53723129 0.3072788 0.86253642 -515.92181 0 719900 -515.92181 -515.92181 0.010692376 0.077691664 0.15864198 -0.20425652 -515.92181 0 719933 -515.92181 -515.92181 -0.0059475803 -0.030493454 -0.074002429 0.086653142 -515.92181 0 Loop time of 0.346142 on 1 procs for 353 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.921265982 -515.921807525 -515.921807525 Force two-norm initial, final = 0.311641 9.40091e-05 Force max component initial, final = 0.240893 6.8498e-05 Final line search alpha, max atom move = 1 6.8498e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29004 | 0.29004 | 0.29004 | 0.0 | 83.79 Neigh | 0.016139 | 0.016139 | 0.016139 | 0.0 | 4.66 Comm | 0.010271 | 0.010271 | 0.010271 | 0.0 | 2.97 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.09 Other | | 0.0293 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 719933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719933 -515.95726 -515.95726 -217.19649 53.356874 -279.66193 -425.28441 -515.95726 0 720000 -515.95823 -515.95823 -9.7731106 -12.043535 -2.4830698 -14.792727 -515.95823 0 720100 -515.95824 -515.95824 -0.026676829 -1.9069816 0.61822814 1.208723 -515.95824 0 720200 -515.95824 -515.95824 0.0047249629 0.016237527 0.1162006 -0.11826324 -515.95824 0 720300 -515.95824 -515.95824 0.024005481 0.054938309 0.03503732 -0.017959187 -515.95824 0 720400 -515.95824 -515.95824 3.7456605e-06 1.3062117e-05 -1.7441326e-05 1.5616191e-05 -515.95824 0 720418 -515.95824 -515.95824 6.7703394e-07 -1.6655345e-06 -4.2310623e-06 7.9276986e-06 -515.95824 0 Loop time of 0.501039 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.957259842 -515.95823622 -515.95823622 Force two-norm initial, final = 0.434167 7.82709e-09 Force max component initial, final = 0.336151 6.26609e-09 Final line search alpha, max atom move = 1 6.26609e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4137 | 0.4137 | 0.4137 | 0.0 | 82.57 Neigh | 0.028286 | 0.028286 | 0.028286 | 0.0 | 5.65 Comm | 0.01549 | 0.01549 | 0.01549 | 0.0 | 3.09 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.09 Other | | 0.04301 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720418 -516.00205 -516.00205 -197.37013 212.39192 -345.49203 -459.01029 -516.00205 0 720500 -516.00324 -516.00324 -4.9397736 -9.0410664 0.70872453 -6.486979 -516.00324 0 720600 -516.00325 -516.00325 0.43220018 -1.2543456 1.9707456 0.58020055 -516.00325 0 720700 -516.00325 -516.00325 -0.068203437 0.043390405 -0.16998034 -0.078020374 -516.00325 0 720773 -516.00325 -516.00325 -0.0037468431 -0.0042627622 -0.0044415603 -0.0025362067 -516.00325 0 Loop time of 0.347056 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.002053247 -516.003245661 -516.003245661 Force two-norm initial, final = 0.5141 6.50933e-06 Force max component initial, final = 0.362756 3.51001e-06 Final line search alpha, max atom move = 1 3.51001e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28891 | 0.28891 | 0.28891 | 0.0 | 83.25 Neigh | 0.018557 | 0.018557 | 0.018557 | 0.0 | 5.35 Comm | 0.010483 | 0.010483 | 0.010483 | 0.0 | 3.02 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.10 Other | | 0.02871 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 720773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720773 -516.04866 -516.04866 -153.88558 349.10854 -401.71232 -409.05295 -516.04866 0 720800 -516.04966 -516.04966 17.564077 3.6411578 -26.06413 75.115201 -516.04966 0 720900 -516.04976 -516.04976 13.079554 0.77233318 7.2735114 31.192817 -516.04976 0 721000 -516.04976 -516.04976 0.88198711 2.0531759 2.1246043 -1.5318188 -516.04976 0 721100 -516.04976 -516.04976 0.19936347 0.89283627 -0.84708366 0.5523378 -516.04976 0 721200 -516.04976 -516.04976 -0.45005691 -0.34180961 -0.82125116 -0.18710994 -516.04976 0 721252 -516.04976 -516.04976 -0.035456423 -0.05903093 -0.014729432 -0.032608908 -516.04976 0 Loop time of 0.501477 on 1 procs for 479 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.048655949 -516.049761536 -516.049761536 Force two-norm initial, final = 0.556083 5.4836e-05 Force max component initial, final = 0.323232 4.66327e-05 Final line search alpha, max atom move = 1 4.66327e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4023 | 0.4023 | 0.4023 | 0.0 | 80.22 Neigh | 0.041786 | 0.041786 | 0.041786 | 0.0 | 8.33 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 3.19 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.09 Other | | 0.04085 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 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 : 721252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721252 -516.08819 -516.08819 -78.620283 461.67859 -443.26297 -254.27648 -516.08819 0 721300 -516.08888 -516.08888 6.8485869 -0.095795099 15.260873 5.3806824 -516.08888 0 721400 -516.08889 -516.08889 1.5919488 1.7096531 0.77142913 2.294764 -516.08889 0 721500 -516.08889 -516.08889 -0.0062081901 -0.0056644975 -0.0061910764 -0.0067689964 -516.08889 0 721600 -516.08889 -516.08889 -0.00069461629 -0.00036623128 -0.0013970011 -0.0003206165 -516.08889 0 721697 -516.08889 -516.08889 -8.7268595e-08 -9.8027949e-08 -7.4841048e-08 -8.8936787e-08 -516.08889 0 Loop time of 0.457008 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.088187744 -516.088893114 -516.088893114 Force two-norm initial, final = 0.559993 1.6221e-10 Force max component initial, final = 0.364777 7.74295e-11 Final line search alpha, max atom move = 1 7.74295e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38693 | 0.38693 | 0.38693 | 0.0 | 84.66 Neigh | 0.015837 | 0.015837 | 0.015837 | 0.0 | 3.47 Comm | 0.013563 | 0.013563 | 0.013563 | 0.0 | 2.97 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.12 Other | | 0.04004 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 721697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721697 -516.11049 -516.11049 42.006484 545.66264 -457.99491 38.351728 -516.11049 0 721700 -516.11063 -516.11063 -79.569091 -294.98194 164.91845 -108.64378 -516.11063 0 721800 -516.1107 -516.1107 -0.0042868475 -0.0089137825 -0.025757886 0.021811126 -516.1107 0 721842 -516.1107 -516.1107 -0.085766972 0.021889384 -0.085591287 -0.19359901 -516.1107 0 Loop time of 0.135079 on 1 procs for 145 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.110490167 -516.110699981 -516.110699981 Force two-norm initial, final = 0.567327 0.000169339 Force max component initial, final = 0.431104 0.000152957 Final line search alpha, max atom move = 1 0.000152957 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1192 | 0.1192 | 0.1192 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037315 | 0.0037315 | 0.0037315 | 0.0 | 2.76 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.03 Modify | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.09 Other | | 0.01199 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 721842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721842 -516.10562 -516.10562 -28.287586 446.68114 -483.36072 -48.183182 -516.10562 0 721900 -516.10571 -516.10571 -0.065829427 -0.62337423 0.18957486 0.23631109 -516.10571 0 722000 -516.10571 -516.10571 0.14677322 0.44929533 -0.60353153 0.59455586 -516.10571 0 722100 -516.10571 -516.10571 0.21786243 0.23546608 0.03456817 0.38355303 -516.10571 0 722200 -516.10571 -516.10571 0.010759089 0.11080715 -0.13326713 0.054737249 -516.10571 0 722300 -516.10571 -516.10571 5.0727939e-05 -0.00020439392 -5.0986755e-05 0.00040756449 -516.10571 0 722400 -516.10571 -516.10571 1.520386e-05 1.8471783e-05 1.8408681e-05 8.731116e-06 -516.10571 0 722500 -516.10571 -516.10571 6.6518582e-10 1.0825689e-08 2.1616155e-10 -9.0462932e-09 -516.10571 0 722561 -516.10571 -516.10571 5.7095328e-10 8.2557385e-09 -3.9935258e-10 -6.1435261e-09 -516.10571 0 Loop time of 0.702703 on 1 procs for 719 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.105622083 -516.105714329 -516.105714329 Force two-norm initial, final = 0.521562 1.0995e-11 Force max component initial, final = 0.381889 6.52099e-12 Final line search alpha, max atom move = 1 6.52099e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6171 | 0.6171 | 0.6171 | 0.0 | 87.82 Neigh | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.11 Comm | 0.020088 | 0.020088 | 0.020088 | 0.0 | 2.86 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.10 Other | | 0.06388 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 722561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722561 -516.06594 -516.06594 50.770087 383.75211 -459.99659 228.55475 -516.06594 0 722600 -516.06656 -516.06656 2.3864089 8.1761352 8.4047969 -9.4217054 -516.06656 0 722700 -516.06657 -516.06657 1.2780875 0.30874543 4.6794993 -1.1539822 -516.06657 0 722800 -516.06657 -516.06657 0.37215931 -0.7619335 1.2035561 0.67485531 -516.06657 0 722900 -516.06657 -516.06657 0.16448985 0.38753786 -0.051462042 0.15739375 -516.06657 0 723000 -516.06657 -516.06657 0.0038680781 0.0019151508 0.0039802315 0.005708852 -516.06657 0 723100 -516.06657 -516.06657 -0.0001031829 -0.00018562044 8.0637173e-05 -0.00020456544 -516.06657 0 723200 -516.06657 -516.06657 3.502399e-06 3.2107959e-06 1.4802739e-06 5.8161272e-06 -516.06657 0 723273 -516.06657 -516.06657 8.1054625e-10 -8.3626496e-09 1.1222104e-10 1.0682067e-08 -516.06657 0 Loop time of 0.676671 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 = -516.065940781 -516.066573432 -516.066573432 Force two-norm initial, final = 0.523148 1.4043e-11 Force max component initial, final = 0.363424 8.43904e-12 Final line search alpha, max atom move = 1 8.43904e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5882 | 0.5882 | 0.5882 | 0.0 | 86.93 Neigh | 0.0089819 | 0.0089819 | 0.0089819 | 0.0 | 1.33 Comm | 0.019215 | 0.019215 | 0.019215 | 0.0 | 2.84 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.10 Other | | 0.05949 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 723273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723273 -515.98799 -515.98799 260.09887 347.78525 -383.03246 815.54382 -515.98799 0 723300 -515.99079 -515.99079 -108.4321 -178.53871 7.2219174 -153.97951 -515.99079 0 723400 -515.991 -515.991 -13.780976 -0.95776582 -32.992661 -7.3925019 -515.991 0 723500 -515.99101 -515.99101 0.2161803 -0.81044973 -0.079838534 1.5388292 -515.99101 0 723600 -515.99101 -515.99101 0.054174117 0.13169513 0.13660852 -0.1057813 -515.99101 0 723700 -515.99101 -515.99101 -4.3424622e-05 0.00018742927 0.00028604823 -0.00060375136 -515.99101 0 723800 -515.99101 -515.99101 1.8886378e-07 3.2257748e-07 1.8758788e-07 5.6425971e-08 -515.99101 0 723876 -515.99101 -515.99101 -1.9103763e-08 -5.5966219e-08 -3.382948e-08 3.2484409e-08 -515.99101 0 Loop time of 0.628521 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.987992974 -515.991011257 -515.991011257 Force two-norm initial, final = 0.812245 5.90165e-11 Force max component initial, final = 0.644356 4.42225e-11 Final line search alpha, max atom move = 1 4.42225e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51684 | 0.51684 | 0.51684 | 0.0 | 82.23 Neigh | 0.037295 | 0.037295 | 0.037295 | 0.0 | 5.93 Comm | 0.020026 | 0.020026 | 0.020026 | 0.0 | 3.19 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.09 Other | | 0.05366 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 723876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723876 -515.87733 -515.87733 440.17492 276.26803 -291.33088 1335.5876 -515.87733 0 723900 -515.88351 -515.88351 20.886933 -21.914743 -9.2919087 93.86745 -515.88351 0 724000 -515.88403 -515.88403 13.324943 45.396531 -1.8133882 -3.608313 -515.88403 0 724100 -515.88405 -515.88405 -0.56143227 0.42416137 -0.99204306 -1.1164151 -515.88405 0 724200 -515.88405 -515.88405 -0.4554677 -0.43212122 0.94228162 -1.8765635 -515.88405 0 724300 -515.88405 -515.88405 0.14853964 0.18859874 0.12340086 0.13361933 -515.88405 0 724380 -515.88405 -515.88405 -0.0081909521 0.021922642 0.021095596 -0.067591094 -515.88405 0 Loop time of 0.524439 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877334051 -515.884049829 -515.884049829 Force two-norm initial, final = 1.17692 6.55353e-05 Force max component initial, final = 1.05542 5.34052e-05 Final line search alpha, max atom move = 1 5.34052e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42676 | 0.42676 | 0.42676 | 0.0 | 81.37 Neigh | 0.036264 | 0.036264 | 0.036264 | 0.0 | 6.91 Comm | 0.016523 | 0.016523 | 0.016523 | 0.0 | 3.15 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.09 Other | | 0.04432 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724380 -515.74582 -515.74582 588.8273 196.64718 -185.5234 1755.3581 -515.74582 0 724400 -515.75511 -515.75511 32.093485 39.966935 44.661974 11.651544 -515.75511 0 724500 -515.7563 -515.7563 -1.1388419 -4.6955456 -4.0121469 5.2911666 -515.7563 0 724600 -515.7563 -515.7563 0.16031573 0.29926444 1.4253757 -1.2436929 -515.7563 0 724700 -515.75631 -515.75631 -0.35638326 0.35462989 -0.020569656 -1.40321 -515.75631 0 724800 -515.75631 -515.75631 -0.022355703 0.080316071 -0.11108447 -0.036298709 -515.75631 0 724900 -515.75631 -515.75631 -0.0037869191 0.0022329554 0.0085482007 -0.022141913 -515.75631 0 724964 -515.75631 -515.75631 -0.00025301963 0.00031857216 -0.00058396746 -0.00049366359 -515.75631 0 Loop time of 0.601557 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.745822045 -515.756305456 -515.756305456 Force two-norm initial, final = 1.4954 1.25235e-06 Force max component initial, final = 1.38754 4.61816e-07 Final line search alpha, max atom move = 1 4.61816e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48884 | 0.48884 | 0.48884 | 0.0 | 81.26 Neigh | 0.042594 | 0.042594 | 0.042594 | 0.0 | 7.08 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 3.16 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.05038 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 724964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724964 -515.60726 -515.60726 690.04886 136.02389 -83.907476 2018.0302 -515.60726 0 725000 -515.61941 -515.61941 -107.67681 -54.111604 -70.29597 -198.62286 -515.61941 0 725100 -515.62027 -515.62027 -11.980734 25.303229 -27.585141 -33.660292 -515.62027 0 725200 -515.6203 -515.6203 0.00079234443 -0.18367662 0.1608759 0.025177756 -515.6203 0 725300 -515.6203 -515.6203 -0.73472893 -1.0080249 -0.74560116 -0.45056072 -515.6203 0 725400 -515.6203 -515.6203 -0.17504383 -0.30604079 0.15025931 -0.36935 -515.6203 0 725500 -515.6203 -515.6203 -0.0050614069 0.00078031847 0.0037923417 -0.019756881 -515.6203 0 725539 -515.6203 -515.6203 0.022560434 0.009655993 0.024761474 0.033263837 -515.6203 0 Loop time of 0.621775 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.607258041 -515.620301648 -515.620301648 Force two-norm initial, final = 1.70021 3.7061e-05 Force max component initial, final = 1.59581 2.63012e-05 Final line search alpha, max atom move = 1 2.63012e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49751 | 0.49751 | 0.49751 | 0.0 | 80.02 Neigh | 0.05161 | 0.05161 | 0.05161 | 0.0 | 8.30 Comm | 0.019876 | 0.019876 | 0.019876 | 0.0 | 3.20 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.09 Other | | 0.05207 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 725539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725539 -515.47356 -515.47356 744.53622 107.23767 4.0160285 2122.355 -515.47356 0 725600 -515.48713 -515.48713 -41.543264 -62.538002 -19.577673 -42.514116 -515.48713 0 725700 -515.4874 -515.4874 3.9173877 -0.68855531 4.7932428 7.6474755 -515.4874 0 725800 -515.48741 -515.48741 -0.020990536 -1.0265151 1.2348454 -0.27130188 -515.48741 0 725900 -515.48741 -515.48741 1.2694296 0.97336348 1.6554141 1.1795113 -515.48741 0 726000 -515.48741 -515.48741 0.97926918 0.49125088 1.6239237 0.82263291 -515.48741 0 726100 -515.48741 -515.48741 0.19183065 0.44783287 -0.091331704 0.21899078 -515.48741 0 726200 -515.48741 -515.48741 0.082218522 0.10785888 0.10152861 0.037268075 -515.48741 0 726300 -515.48741 -515.48741 -0.039813463 -0.049322338 -0.040311785 -0.029806266 -515.48741 0 726400 -515.48741 -515.48741 -0.00059506785 0.003234385 -0.0035757074 -0.0014438811 -515.48741 0 726500 -515.48741 -515.48741 -0.00023118926 -0.00039336944 -0.00014417912 -0.00015601923 -515.48741 0 726600 -515.48741 -515.48741 -7.4161946e-07 -2.9025806e-06 5.9244452e-07 8.5277695e-08 -515.48741 0 726700 -515.48741 -515.48741 -8.3282009e-08 -9.250695e-08 -3.5826861e-07 2.0092953e-07 -515.48741 0 726756 -515.48741 -515.48741 -9.1720983e-10 5.9308101e-10 -1.7111162e-11 -3.3275994e-09 -515.48741 0 Loop time of 1.17561 on 1 procs for 1217 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.473558608 -515.487406505 -515.487406505 Force two-norm initial, final = 1.781 6.69784e-12 Force max component initial, final = 1.67911 2.63243e-12 Final line search alpha, max atom move = 1 2.63243e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99737 | 0.99737 | 0.99737 | 0.0 | 84.84 Neigh | 0.041565 | 0.041565 | 0.041565 | 0.0 | 3.54 Comm | 0.034658 | 0.034658 | 0.034658 | 0.0 | 2.95 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.09 Other | | 0.1007 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726756 -515.35033 -515.35033 620.48107 -112.74583 -35.401459 2009.5905 -515.35033 0 726800 -515.36187 -515.36187 24.84264 -23.764268 -8.5412108 106.8334 -515.36187 0 726900 -515.36244 -515.36244 -0.08672403 7.4935209 -12.567212 4.8135188 -515.36244 0 727000 -515.36246 -515.36246 3.6455524 8.6085624 2.0031732 0.32492159 -515.36246 0 727100 -515.36246 -515.36246 -0.078296626 -0.53577004 0.4571815 -0.15630134 -515.36246 0 727200 -515.36246 -515.36246 0.043922307 0.16417014 -0.047611795 0.015208575 -515.36246 0 727300 -515.36246 -515.36246 0.0018640569 0.00148811 0.0035575753 0.00054648542 -515.36246 0 727400 -515.36246 -515.36246 0.00080530098 -0.00071344577 0.0017131898 0.0014161589 -515.36246 0 727500 -515.36246 -515.36246 -1.0299787e-05 -6.9210221e-07 -2.0153355e-05 -1.0053903e-05 -515.36246 0 727565 -515.36246 -515.36246 -5.0956766e-08 -1.02881e-09 -6.252133e-08 -8.9320158e-08 -515.36246 0 Loop time of 0.854461 on 1 procs for 809 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.35032793 -515.362459052 -515.362459052 Force two-norm initial, final = 1.68474 1.40904e-10 Force max component initial, final = 1.59074 7.06944e-11 Final line search alpha, max atom move = 1 7.06944e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71206 | 0.71206 | 0.71206 | 0.0 | 83.33 Neigh | 0.044745 | 0.044745 | 0.044745 | 0.0 | 5.24 Comm | 0.025268 | 0.025268 | 0.025268 | 0.0 | 2.96 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.09 Other | | 0.07144 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 727565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727565 -515.23713 -515.23713 582.79765 -140.44051 1.8374499 1886.996 -515.23713 0 727600 -515.24704 -515.24704 212.84473 103.74693 159.93671 374.85054 -515.24704 0 727700 -515.24766 -515.24766 -12.653936 -8.3442097 -8.9532226 -20.664376 -515.24766 0 727800 -515.24767 -515.24767 2.0694787 3.293227 1.0439313 1.8712778 -515.24767 0 727900 -515.24767 -515.24767 -0.10631357 -0.038064502 -0.22382475 -0.057051453 -515.24767 0 728000 -515.24767 -515.24767 0.097434908 0.09355135 0.15943635 0.039317024 -515.24767 0 728100 -515.24767 -515.24767 0.19000268 0.1303135 0.37742598 0.062268558 -515.24767 0 728200 -515.24767 -515.24767 0.079989655 0.16940093 -0.024133464 0.094701499 -515.24767 0 728300 -515.24767 -515.24767 -0.039353056 -0.24217754 0.22169858 -0.097580206 -515.24767 0 728315 -515.24767 -515.24767 0.017013183 0.028631163 0.01894247 0.0034659148 -515.24767 0 Loop time of 0.735178 on 1 procs for 750 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.237128401 -515.24766684 -515.24766684 Force two-norm initial, final = 1.5815 3.80897e-05 Force max component initial, final = 1.49438 2.26874e-05 Final line search alpha, max atom move = 1 2.26874e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61006 | 0.61006 | 0.61006 | 0.0 | 82.98 Neigh | 0.042409 | 0.042409 | 0.042409 | 0.0 | 5.77 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 2.98 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.09 Other | | 0.05997 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 728315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728315 -515.24772 -515.24772 -0.099236817 0.02312318 0.30834378 -0.62917741 -515.24772 0 728400 -515.24772 -515.24772 5.3653081e-05 -2.5889352e-05 -0.00013427813 0.00032112672 -515.24772 0 728500 -515.24772 -515.24772 3.4631168e-06 3.0663373e-05 9.6843592e-06 -2.9958382e-05 -515.24772 0 728567 -515.24772 -515.24772 2.080778e-07 1.7148157e-07 1.4918313e-07 3.0356869e-07 -515.24772 0 Loop time of 0.238256 on 1 procs for 252 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.247716996 -515.247716997 -515.247716997 Force two-norm initial, final = 0.000584033 4.08652e-10 Force max component initial, final = 0.00049849 2.40514e-10 Final line search alpha, max atom move = 1 2.40514e-10 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21076 | 0.21076 | 0.21076 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064173 | 0.0064173 | 0.0064173 | 0.0 | 2.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.10 Other | | 0.0208 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 728567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728567 -515.13745 -515.13745 536.96664 -133.23726 34.835301 1709.3019 -515.13745 0 728600 -515.14545 -515.14545 -113.96589 -243.88454 -19.931936 -78.081189 -515.14545 0 728700 -515.14605 -515.14605 -2.6436168 3.0199975 -7.6749765 -3.2758715 -515.14605 0 728800 -515.14605 -515.14605 -1.1152681 -2.5623415 4.4560034 -5.2394662 -515.14605 0 728900 -515.14605 -515.14605 2.2643554 0.088477549 2.8971308 3.8074578 -515.14605 0 729000 -515.14605 -515.14605 0.059277976 0.064996594 0.071086541 0.041750793 -515.14605 0 729100 -515.14605 -515.14605 0.017412974 0.023886363 0.0082317698 0.020120791 -515.14605 0 729189 -515.14605 -515.14605 -3.4553738e-05 -0.00027041781 -5.1782312e-05 0.0002185389 -515.14605 0 Loop time of 0.648103 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 = -515.137452969 -515.146053602 -515.146053602 Force two-norm initial, final = 1.43188 3.36798e-07 Force max component initial, final = 1.35426 2.14365e-07 Final line search alpha, max atom move = 1 2.14365e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53202 | 0.53202 | 0.53202 | 0.0 | 82.09 Neigh | 0.041545 | 0.041545 | 0.041545 | 0.0 | 6.41 Comm | 0.019712 | 0.019712 | 0.019712 | 0.0 | 3.04 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.09 Other | | 0.05408 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729189 -515.0525 -515.0525 484.54498 -105.77223 61.85933 1497.5478 -515.0525 0 729200 -515.05781 -515.05781 -33.878895 1.2531866 -94.235925 -8.6539462 -515.05781 0 729300 -515.0591 -515.0591 -4.3321323 -8.7440306 -18.118908 13.866541 -515.0591 0 729400 -515.05912 -515.05912 -2.4648192 3.5803059 -7.4943052 -3.4804583 -515.05912 0 729500 -515.05912 -515.05912 1.3127801 -1.2490644 1.3885448 3.7988598 -515.05912 0 729600 -515.05912 -515.05912 -0.60941265 -0.68354088 -0.78222538 -0.36247169 -515.05912 0 729700 -515.05912 -515.05912 -0.013472741 -0.071635813 -0.00027553491 0.031493125 -515.05912 0 729800 -515.05912 -515.05912 -0.050543954 -0.11496544 -0.04811403 0.011447604 -515.05912 0 729866 -515.05912 -515.05912 -0.0014628557 -0.0013763968 0.0029120177 -0.005924188 -515.05912 0 Loop time of 0.66112 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.052504367 -515.059123678 -515.059123678 Force two-norm initial, final = 1.25374 8.34899e-06 Force max component initial, final = 1.18699 4.69548e-06 Final line search alpha, max atom move = 1 4.69548e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55635 | 0.55635 | 0.55635 | 0.0 | 84.15 Neigh | 0.02984 | 0.02984 | 0.02984 | 0.0 | 4.51 Comm | 0.019472 | 0.019472 | 0.019472 | 0.0 | 2.95 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.10 Other | | 0.05468 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 729866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729866 -514.98292 -514.98292 431.31479 -61.547338 85.407425 1270.0843 -514.98292 0 729900 -514.98745 -514.98745 181.94846 70.443723 182.98516 292.41651 -514.98745 0 730000 -514.98772 -514.98772 -8.2556989 -11.6378 -6.8550033 -6.2742937 -514.98772 0 730100 -514.98772 -514.98772 1.8371056 1.5089275 2.0971687 1.9052205 -514.98772 0 730200 -514.98772 -514.98772 1.2422945 0.88924889 1.0620483 1.7755863 -514.98772 0 730300 -514.98772 -514.98772 0.20380247 -1.0172191 -0.16591524 1.7945417 -514.98772 0 730400 -514.98772 -514.98772 -0.074255057 -0.1132889 -0.092924855 -0.016551417 -514.98772 0 730500 -514.98772 -514.98772 -0.072578866 0.00038535269 -0.12316546 -0.094956495 -514.98772 0 730600 -514.98772 -514.98772 -0.0065457863 -0.0048240964 -0.0069157542 -0.0078975082 -514.98772 0 730617 -514.98772 -514.98772 0.024001431 0.020508679 0.031298053 0.020197561 -514.98772 0 Loop time of 0.7592 on 1 procs for 751 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.982915471 -514.987722632 -514.987722632 Force two-norm initial, final = 1.06284 3.47561e-05 Force max component initial, final = 1.00709 2.48248e-05 Final line search alpha, max atom move = 1 2.48248e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62855 | 0.62855 | 0.62855 | 0.0 | 82.79 Neigh | 0.042571 | 0.042571 | 0.042571 | 0.0 | 5.61 Comm | 0.023093 | 0.023093 | 0.023093 | 0.0 | 3.04 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.10 Other | | 0.06407 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 89 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730617 -514.92897 -514.92897 380.95938 -2.3543269 106.1992 1039.0333 -514.92897 0 730700 -514.93218 -514.93218 -4.6756677 -12.974815 16.210703 -17.26289 -514.93218 0 730800 -514.93222 -514.93222 -0.81339133 11.480238 -5.4240867 -8.4963255 -514.93222 0 730900 -514.93222 -514.93222 1.143617 1.4497289 0.88902895 1.0920931 -514.93222 0 731000 -514.93222 -514.93222 -0.086852241 -0.043681875 -0.14137704 -0.075497809 -514.93222 0 731024 -514.93222 -514.93222 0.0041855912 -0.0025402288 0.02262961 -0.0075326073 -514.93222 0 Loop time of 0.440763 on 1 procs for 407 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.928974588 -514.932216424 -514.932216424 Force two-norm initial, final = 0.870505 2.13126e-05 Force max component initial, final = 0.824177 1.7955e-05 Final line search alpha, max atom move = 1 1.7955e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34987 | 0.34987 | 0.34987 | 0.0 | 79.38 Neigh | 0.040061 | 0.040061 | 0.040061 | 0.0 | 9.09 Comm | 0.014018 | 0.014018 | 0.014018 | 0.0 | 3.18 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.09 Other | | 0.03635 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731024 -514.89029 -514.89029 292.37437 49.789625 45.844342 781.48913 -514.89029 0 731100 -514.89211 -514.89211 -11.380441 0.21101435 -17.431056 -16.921283 -514.89211 0 731200 -514.89214 -514.89214 -1.8005591 0.2582993 -1.8971388 -3.7628377 -514.89214 0 731300 -514.89214 -514.89214 1.7305995 1.5971573 1.2327499 2.3618913 -514.89214 0 731400 -514.89214 -514.89214 0.13562031 0.48621184 -0.15827896 0.078928056 -514.89214 0 731500 -514.89214 -514.89214 -0.033818253 -0.026451372 -0.016991353 -0.058012033 -514.89214 0 731600 -514.89214 -514.89214 -0.0070584765 -0.012056042 -0.0011522957 -0.0079670923 -514.89214 0 731618 -514.89214 -514.89214 -0.011037317 -0.0070686828 -0.033223904 0.0071806357 -514.89214 0 Loop time of 0.620198 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.890289484 -514.89214482 -514.89214482 Force two-norm initial, final = 0.653729 2.78622e-05 Force max component initial, final = 0.620081 2.6368e-05 Final line search alpha, max atom move = 1 2.6368e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51475 | 0.51475 | 0.51475 | 0.0 | 83.00 Neigh | 0.032907 | 0.032907 | 0.032907 | 0.0 | 5.31 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 3.02 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.05313 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 731618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731618 -514.86589 -514.86589 210.4048 108.81647 -12.044984 534.44292 -514.86589 0 731700 -514.86676 -514.86676 -0.65865463 10.754676 0.50169558 -13.232336 -514.86676 0 731800 -514.86677 -514.86677 -0.90709256 -0.43676701 -0.55275206 -1.7317586 -514.86677 0 731900 -514.86677 -514.86677 -0.289773 -0.214963 -0.6011254 -0.053230601 -514.86677 0 732000 -514.86677 -514.86677 0.38698799 0.27895734 1.0408039 -0.15879726 -514.86677 0 732100 -514.86677 -514.86677 0.0020802527 0.0026702195 0.0015193636 0.0020511751 -514.86677 0 732200 -514.86677 -514.86677 2.7543909e-05 3.8823768e-05 1.6348034e-05 2.7459926e-05 -514.86677 0 732300 -514.86677 -514.86677 1.2619077e-06 -1.2137074e-06 6.4538337e-06 -1.4544033e-06 -514.86677 0 732311 -514.86677 -514.86677 -4.6466878e-07 1.0382599e-06 -6.6082137e-07 -1.7714449e-06 -514.86677 0 Loop time of 0.690195 on 1 procs for 693 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865894304 -514.866771814 -514.866771814 Force two-norm initial, final = 0.453845 1.72485e-09 Force max component initial, final = 0.42416 1.40593e-09 Final line search alpha, max atom move = 1 1.40593e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58555 | 0.58555 | 0.58555 | 0.0 | 84.84 Neigh | 0.024115 | 0.024115 | 0.024115 | 0.0 | 3.49 Comm | 0.02043 | 0.02043 | 0.02043 | 0.0 | 2.96 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.10 Other | | 0.0593 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 732311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732311 -514.85378 -514.85378 70.27525 -30.406877 -10.303716 251.53634 -514.85378 0 732400 -514.85397 -514.85397 -1.6576283 -6.5148395 1.3787706 0.16318405 -514.85397 0 732500 -514.85398 -514.85398 4.772806 3.0117383 5.2497322 6.0569474 -514.85398 0 732600 -514.85398 -514.85398 0.019229784 0.020907071 -0.24822037 0.28500266 -514.85398 0 732700 -514.85398 -514.85398 0.018221252 0.096831773 0.002965124 -0.045133142 -514.85398 0 732719 -514.85398 -514.85398 -0.020178272 -0.012448416 -0.024732561 -0.02335384 -514.85398 0 Loop time of 0.430547 on 1 procs for 408 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.853777838 -514.853977717 -514.853977717 Force two-norm initial, final = 0.211363 3.69711e-05 Force max component initial, final = 0.199665 1.96336e-05 Final line search alpha, max atom move = 1 1.96336e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36289 | 0.36289 | 0.36289 | 0.0 | 84.29 Neigh | 0.017148 | 0.017148 | 0.017148 | 0.0 | 3.98 Comm | 0.012817 | 0.012817 | 0.012817 | 0.0 | 2.98 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.09 Other | | 0.03724 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732719 -514.85215 -514.85215 9.8476286 3.9168758 -9.7371004 35.36311 -514.85215 0 732800 -514.85216 -514.85216 0.023659391 0.14651607 0.014218722 -0.089756622 -514.85216 0 732900 -514.85216 -514.85216 0.015315273 0.018939582 -0.01629893 0.043305166 -514.85216 0 732988 -514.85216 -514.85216 -3.3744301e-05 3.0740655e-05 0.00010582796 -0.00023780151 -514.85216 0 Loop time of 0.267747 on 1 procs for 269 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.85215362 -514.852157669 -514.852157669 Force two-norm initial, final = 0.0306588 5.45759e-07 Force max component initial, final = 0.0280725 1.88775e-07 Final line search alpha, max atom move = 1 1.88775e-07 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2338 | 0.2338 | 0.2338 | 0.0 | 87.32 Neigh | 0.002512 | 0.002512 | 0.002512 | 0.0 | 0.94 Comm | 0.0073705 | 0.0073705 | 0.0073705 | 0.0 | 2.75 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.11 Other | | 0.02374 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 732988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732988 -514.86121 -514.86121 -48.814215 37.910229 -9.1393757 -175.2135 -514.86121 0 733000 -514.86129 -514.86129 -5.4404767 -8.2856486 -6.3389825 -1.6967989 -514.86129 0 733100 -514.86131 -514.86131 0.19740773 0.0040552692 0.43423617 0.15393174 -514.86131 0 733200 -514.86131 -514.86131 -0.062573188 -0.061938207 -0.065811889 -0.059969469 -514.86131 0 733300 -514.86131 -514.86131 -0.028746421 -0.029156986 -0.038696423 -0.018385852 -514.86131 0 733359 -514.86131 -514.86131 -0.10589764 -0.16014649 -0.058442059 -0.099104382 -514.86131 0 Loop time of 0.373508 on 1 procs for 371 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.861212623 -514.861313305 -514.861313305 Force two-norm initial, final = 0.149446 0.000156819 Force max component initial, final = 0.139092 0.000127123 Final line search alpha, max atom move = 1 0.000127123 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31729 | 0.31729 | 0.31729 | 0.0 | 84.95 Neigh | 0.012642 | 0.012642 | 0.012642 | 0.0 | 3.38 Comm | 0.010884 | 0.010884 | 0.010884 | 0.0 | 2.91 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.24 Other | | 0.03173 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 733359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733359 -514.8816 -514.8816 -153.56066 -36.196979 -8.1937188 -416.29128 -514.8816 0 733400 -514.88214 -514.88214 -16.866436 -8.0003157 -16.47007 -26.128923 -514.88214 0 733500 -514.88217 -514.88217 3.3318772 3.2413685 3.693465 3.0607982 -514.88217 0 733600 -514.88217 -514.88217 0.035723177 -0.081009248 0.056923383 0.1312554 -514.88217 0 733655 -514.88217 -514.88217 0.0092628399 0.041600265 0.030483896 -0.044295641 -514.88217 0 Loop time of 0.312327 on 1 procs for 296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.881597594 -514.88217224 -514.88217224 Force two-norm initial, final = 0.348466 6.3559e-05 Force max component initial, final = 0.330454 3.51619e-05 Final line search alpha, max atom move = 1 3.51619e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24138 | 0.24138 | 0.24138 | 0.0 | 77.28 Neigh | 0.036705 | 0.036705 | 0.036705 | 0.0 | 11.75 Comm | 0.01025 | 0.01025 | 0.01025 | 0.0 | 3.28 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.09 Other | | 0.02367 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733655 -514.91601 -514.91601 -240.83694 -51.807686 -27.419389 -643.28374 -514.91601 0 733700 -514.91735 -514.91735 -22.669883 -17.922987 3.473826 -53.560487 -514.91735 0 733800 -514.91742 -514.91742 0.16123221 -0.98095964 -0.22940318 1.6940594 -514.91742 0 733900 -514.91742 -514.91742 -0.22216928 -1.06197 0.92129194 -0.52582977 -514.91742 0 734000 -514.91742 -514.91742 -0.13754521 -0.34443911 0.16402578 -0.23222231 -514.91742 0 734100 -514.91742 -514.91742 -0.0093959073 0.039148591 -0.12273798 0.055401668 -514.91742 0 734127 -514.91742 -514.91742 0.0017922139 -0.0015385667 0.012806761 -0.0058915523 -514.91742 0 Loop time of 0.483594 on 1 procs for 472 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.916012806 -514.917416724 -514.917416724 Force two-norm initial, final = 0.538764 1.59696e-05 Force max component initial, final = 0.510574 1.01626e-05 Final line search alpha, max atom move = 1 1.01626e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39968 | 0.39968 | 0.39968 | 0.0 | 82.65 Neigh | 0.027071 | 0.027071 | 0.027071 | 0.0 | 5.60 Comm | 0.014723 | 0.014723 | 0.014723 | 0.0 | 3.04 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.10 Other | | 0.04154 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 734127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734127 -514.96538 -514.96538 -315.14025 -0.90896045 -86.557029 -857.95475 -514.96538 0 734200 -514.96791 -514.96791 -17.237783 4.2029038 -20.293486 -35.622768 -514.96791 0 734300 -514.96793 -514.96793 -0.40496529 -1.1684289 1.5883434 -1.6348103 -514.96793 0 734400 -514.96793 -514.96793 1.7560095 0.48090182 2.0820499 2.7050766 -514.96793 0 734500 -514.96793 -514.96793 -0.56915455 -1.4631377 0.43022834 -0.67455428 -514.96793 0 734600 -514.96793 -514.96793 -0.0535553 -0.056674107 -0.02012136 -0.083870435 -514.96793 0 734632 -514.96793 -514.96793 -0.0099688305 -0.0020823726 -0.012090762 -0.015733357 -514.96793 0 Loop time of 0.518846 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.965376193 -514.967931267 -514.967931267 Force two-norm initial, final = 0.719509 4.88739e-05 Force max component initial, final = 0.680813 1.24847e-05 Final line search alpha, max atom move = 1 1.24847e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43362 | 0.43362 | 0.43362 | 0.0 | 83.57 Neigh | 0.024615 | 0.024615 | 0.024615 | 0.0 | 4.74 Comm | 0.01568 | 0.01568 | 0.01568 | 0.0 | 3.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.04435 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 734632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734632 -515.03046 -515.03046 -375.43373 48.221631 -115.65895 -1058.8639 -515.03046 0 734700 -515.03428 -515.03428 -79.426428 4.6354162 -25.226969 -217.68773 -515.03428 0 734800 -515.03441 -515.03441 -7.5999144 -2.3087267 -10.339983 -10.151033 -515.03441 0 734900 -515.03441 -515.03441 0.71915072 0.034656355 1.4822259 0.6405699 -515.03441 0 735000 -515.03441 -515.03441 2.3419636 1.5586437 4.3460989 1.1211482 -515.03441 0 735100 -515.03441 -515.03441 -0.76050162 -0.4808447 -1.2484314 -0.55222876 -515.03441 0 735166 -515.03441 -515.03441 -0.05451552 -0.0070787253 -0.14662223 -0.009845607 -515.03441 0 Loop time of 0.57062 on 1 procs for 534 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.030458379 -515.034407545 -515.034407545 Force two-norm initial, final = 0.890032 0.000117179 Force max component initial, final = 0.840002 0.000116283 Final line search alpha, max atom move = 1 0.000116283 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45022 | 0.45022 | 0.45022 | 0.0 | 78.90 Neigh | 0.057052 | 0.057052 | 0.057052 | 0.0 | 10.00 Comm | 0.018294 | 0.018294 | 0.018294 | 0.0 | 3.21 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.08 Other | | 0.04448 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735166 -515.11117 -515.11117 -431.85452 84.86175 -93.800506 -1286.6248 -515.11117 0 735200 -515.11635 -515.11635 -88.375161 -57.062297 -67.104803 -140.95838 -515.11635 0 735300 -515.11668 -515.11668 3.7686151 9.5778466 2.4974777 -0.76947916 -515.11668 0 735400 -515.11668 -515.11668 0.89411639 3.0966659 -1.289291 0.8749743 -515.11668 0 735500 -515.11668 -515.11668 -0.27484705 -0.51676135 -0.24848123 -0.059298564 -515.11668 0 735543 -515.11668 -515.11668 0.044905865 0.091333589 0.0070405654 0.036343442 -515.11668 0 Loop time of 0.402239 on 1 procs for 377 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.111174339 -515.116681844 -515.116681844 Force two-norm initial, final = 1.07692 9.43634e-05 Force max component initial, final = 1.02034 7.23972e-05 Final line search alpha, max atom move = 1 7.23972e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31911 | 0.31911 | 0.31911 | 0.0 | 79.33 Neigh | 0.038262 | 0.038262 | 0.038262 | 0.0 | 9.51 Comm | 0.012719 | 0.012719 | 0.012719 | 0.0 | 3.16 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.08 Other | | 0.03174 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 735543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735543 -515.20664 -515.20664 -504.41143 95.923613 -69.981168 -1539.1767 -515.20664 0 735600 -515.21387 -515.21387 7.3651347 13.219044 5.361107 3.5152531 -515.21387 0 735700 -515.21412 -515.21412 3.430511 2.7316536 1.4930882 6.0667911 -515.21412 0 735800 -515.21412 -515.21412 0.61198947 1.203198 -0.65422513 1.2869955 -515.21412 0 735900 -515.21412 -515.21412 0.063762538 -0.038558199 0.036777029 0.19306878 -515.21412 0 735951 -515.21412 -515.21412 -0.0011764902 0.0011947929 0.015796909 -0.020521172 -515.21412 0 Loop time of 0.420162 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 = -515.206636199 -515.214121626 -515.214121626 Force two-norm initial, final = 1.28214 3.46895e-05 Force max component initial, final = 1.22016 1.62688e-05 Final line search alpha, max atom move = 1 1.62688e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33461 | 0.33461 | 0.33461 | 0.0 | 79.64 Neigh | 0.039207 | 0.039207 | 0.039207 | 0.0 | 9.33 Comm | 0.013407 | 0.013407 | 0.013407 | 0.0 | 3.19 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.09 Other | | 0.03247 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 735951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735951 -515.31575 -515.31575 -569.52837 89.532582 -42.599953 -1755.5177 -515.31575 0 736000 -515.32483 -515.32483 -57.988992 -182.63618 -184.17789 192.8471 -515.32483 0 736100 -515.32533 -515.32533 11.775657 15.786135 18.612778 0.92805868 -515.32533 0 736200 -515.32533 -515.32533 -0.72473319 -1.5913033 -0.62311742 0.040221155 -515.32533 0 736300 -515.32533 -515.32533 0.23506081 0.35784645 0.15458233 0.19275364 -515.32533 0 736400 -515.32533 -515.32533 -0.004802275 0.0006182006 -0.030382117 0.015357092 -515.32533 0 736484 -515.32533 -515.32533 -3.0364822e-06 3.0222074e-05 2.4169123e-05 -6.3500644e-05 -515.32533 0 Loop time of 0.580881 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.315745423 -515.325334838 -515.325334838 Force two-norm initial, final = 1.45807 5.94942e-08 Force max component initial, final = 1.3911 5.03233e-08 Final line search alpha, max atom move = 1 5.03233e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46585 | 0.46585 | 0.46585 | 0.0 | 80.20 Neigh | 0.049446 | 0.049446 | 0.049446 | 0.0 | 8.51 Comm | 0.018069 | 0.018069 | 0.018069 | 0.0 | 3.11 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.09 Other | | 0.04688 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 736484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736484 -515.43756 -515.43756 -681.10092 33.409408 -8.3836359 -2068.3285 -515.43756 0 736500 -515.44858 -515.44858 -34.805489 -214.72878 247.35657 -137.04426 -515.44858 0 736600 -515.45042 -515.45042 -4.6490663 -1.7873613 -7.2864823 -4.8733552 -515.45042 0 736700 -515.45046 -515.45046 -0.55460821 -2.5162053 1.5021823 -0.64980155 -515.45046 0 736800 -515.45047 -515.45047 0.79135801 -0.54261327 0.39066521 2.5260221 -515.45047 0 736900 -515.45047 -515.45047 0.29595626 0.11275055 0.4243841 0.35073412 -515.45047 0 736993 -515.45047 -515.45047 -0.013030595 0.0029866204 -0.0016245894 -0.040453816 -515.45047 0 Loop time of 0.526568 on 1 procs for 509 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.437557582 -515.450465707 -515.450465707 Force two-norm initial, final = 1.70693 4.23794e-05 Force max component initial, final = 1.63823 3.2046e-05 Final line search alpha, max atom move = 1 3.2046e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42743 | 0.42743 | 0.42743 | 0.0 | 81.17 Neigh | 0.040706 | 0.040706 | 0.040706 | 0.0 | 7.73 Comm | 0.0162 | 0.0162 | 0.0162 | 0.0 | 3.08 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.13 Other | | 0.04147 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 736993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736993 -515.57404 -515.57404 -751.73862 -84.563617 -17.284833 -2153.3674 -515.57404 0 737000 -515.58353 -515.58353 -191.4544 -229.97655 -238.9994 -105.38725 -515.58353 0 737100 -515.58841 -515.58841 -26.376721 -5.3112193 11.985857 -85.8048 -515.58841 0 737200 -515.58849 -515.58849 -2.546221 -14.541152 0.055559019 6.84693 -515.58849 0 737300 -515.5885 -515.5885 8.8585875 3.2906937 7.4378728 15.847196 -515.5885 0 737400 -515.5885 -515.5885 -2.0592129 -3.0908319 -3.3468307 0.26002406 -515.5885 0 737500 -515.5885 -515.5885 0.14529856 0.27521729 0.32268785 -0.16200946 -515.5885 0 737600 -515.5885 -515.5885 0.00091223634 0.00055093189 0.0016010229 0.00058475427 -515.5885 0 737620 -515.5885 -515.5885 0.00059611676 0.00039977569 0.00023101245 0.0011575621 -515.5885 0 Loop time of 0.700892 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574040896 -515.588501598 -515.588501598 Force two-norm initial, final = 1.78237 1.15641e-06 Force max component initial, final = 1.70464 9.16452e-07 Final line search alpha, max atom move = 1 9.16452e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54556 | 0.54556 | 0.54556 | 0.0 | 77.84 Neigh | 0.077046 | 0.077046 | 0.077046 | 0.0 | 10.99 Comm | 0.022883 | 0.022883 | 0.022883 | 0.0 | 3.26 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.09 Other | | 0.05465 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 171 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 : 737620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737620 -515.72133 -515.72133 -776.4603 -186.37437 5.0853382 -2148.0919 -515.72133 0 737700 -515.73575 -515.73575 -7.1957201 -20.58859 -18.069572 17.071002 -515.73575 0 737800 -515.73593 -515.73593 -1.7372432 -1.9088304 -1.1716603 -2.1312389 -515.73593 0 737900 -515.73593 -515.73593 0.39257801 2.216912 -1.21446 0.17528199 -515.73593 0 738000 -515.73593 -515.73593 -0.048191035 0.24780235 -0.075614304 -0.31676115 -515.73593 0 738100 -515.73593 -515.73593 -0.0015789263 0.011095432 0.009628003 -0.025460214 -515.73593 0 738200 -515.73593 -515.73593 -7.3414686e-05 0.0013782449 -0.00037812691 -0.001220362 -515.73593 0 738300 -515.73593 -515.73593 -7.1010256e-05 0.00059277482 -0.00013947894 -0.00066632665 -515.73593 0 738322 -515.73593 -515.73593 -6.3342729e-05 -6.5660712e-05 -6.1003934e-05 -6.3363541e-05 -515.73593 0 Loop time of 0.711794 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 = -515.721329025 -515.735929923 -515.735929923 Force two-norm initial, final = 1.78649 1.12991e-07 Force max component initial, final = 1.69947 5.19115e-08 Final line search alpha, max atom move = 1 5.19115e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5895 | 0.5895 | 0.5895 | 0.0 | 82.82 Neigh | 0.043036 | 0.043036 | 0.043036 | 0.0 | 6.05 Comm | 0.021215 | 0.021215 | 0.021215 | 0.0 | 2.98 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.09 Other | | 0.05725 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738322 -515.86864 -515.86864 -702.64211 -218.35483 100.81409 -1990.3856 -515.86864 0 738400 -515.88107 -515.88107 24.234911 -22.196065 66.719972 28.180826 -515.88107 0 738500 -515.88131 -515.88131 0.19510056 0.22180644 -0.77326633 1.1367616 -515.88131 0 738600 -515.88132 -515.88132 0.25687117 0.420244 0.25400602 0.096363497 -515.88132 0 738700 -515.88132 -515.88132 -0.0018950561 0.01107535 -0.0036747297 -0.013085789 -515.88132 0 738800 -515.88132 -515.88132 2.6005918e-05 5.317863e-05 -1.8101169e-05 4.2940294e-05 -515.88132 0 738900 -515.88132 -515.88132 -3.1926957e-08 2.958975e-08 -1.3335192e-07 7.9812975e-09 -515.88132 0 738919 -515.88132 -515.88132 7.1173418e-09 1.1315651e-08 -3.425047e-08 4.4286844e-08 -515.88132 0 Loop time of 0.624659 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 = -515.868637968 -515.881315237 -515.881315237 Force two-norm initial, final = 1.66351 4.53865e-11 Force max component initial, final = 1.57381 3.50237e-11 Final line search alpha, max atom move = 1 3.50237e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51567 | 0.51567 | 0.51567 | 0.0 | 82.55 Neigh | 0.03731 | 0.03731 | 0.03731 | 0.0 | 5.97 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 3.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.09 Other | | 0.0522 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 738919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738919 -516.00124 -516.00124 -593.35953 -289.47757 209.23215 -1699.8332 -516.00124 0 739000 -516.01043 -516.01043 -14.439535 -11.437659 -1.4302858 -30.450661 -516.01043 0 739100 -516.01056 -516.01056 -4.2963645 -13.034003 -10.051034 10.195943 -516.01056 0 739200 -516.01056 -516.01056 4.8190495 3.9456317 2.6380678 7.8734491 -516.01056 0 739300 -516.01056 -516.01056 -0.67825622 -3.0899888 -0.88985239 1.9450726 -516.01056 0 739400 -516.01056 -516.01056 -0.04608493 0.4828915 -0.38341715 -0.23772914 -516.01056 0 739500 -516.01056 -516.01056 0.045230362 0.13325192 0.06103094 -0.058591776 -516.01056 0 739600 -516.01056 -516.01056 -8.4918797e-05 0.012084098 -0.001846182 -0.010492672 -516.01056 0 739615 -516.01056 -516.01056 -0.00094995817 -0.0048197948 0.0051469527 -0.0031770324 -516.01056 0 Loop time of 0.746475 on 1 procs for 696 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.001244319 -516.01056266 -516.01056266 Force two-norm initial, final = 1.44148 1.00783e-05 Force max component initial, final = 1.34342 4.0657e-06 Final line search alpha, max atom move = 1 4.0657e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60508 | 0.60508 | 0.60508 | 0.0 | 81.06 Neigh | 0.056981 | 0.056981 | 0.056981 | 0.0 | 7.63 Comm | 0.022984 | 0.022984 | 0.022984 | 0.0 | 3.08 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.09 Other | | 0.06059 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 739615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739615 -516.10471 -516.10471 -445.67404 -381.95839 324.31697 -1279.3807 -516.10471 0 739700 -516.10997 -516.10997 -25.609227 5.4497484 -25.648511 -56.628918 -516.10997 0 739800 -516.11001 -516.11001 -0.90675999 -1.1913938 -2.5645794 1.0356932 -516.11001 0 739900 -516.11001 -516.11001 -1.1155523 -0.99630985 -2.0941715 -0.25617567 -516.11001 0 740000 -516.11001 -516.11001 -0.22293383 -0.33767063 -0.45972631 0.12859546 -516.11001 0 740039 -516.11001 -516.11001 0.10014114 0.10070016 0.092416356 0.10730691 -516.11001 0 Loop time of 0.453665 on 1 procs for 424 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.104708429 -516.110014665 -516.110014665 Force two-norm initial, final = 1.13647 0.00013743 Force max component initial, final = 1.01074 8.47874e-05 Final line search alpha, max atom move = 1 8.47874e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35581 | 0.35581 | 0.35581 | 0.0 | 78.43 Neigh | 0.047862 | 0.047862 | 0.047862 | 0.0 | 10.55 Comm | 0.014442 | 0.014442 | 0.014442 | 0.0 | 3.18 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.08 Other | | 0.0351 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740039 -516.16825 -516.16825 -269.08877 -470.73737 432.1693 -768.69825 -516.16825 0 740100 -516.17012 -516.17012 -13.502462 33.039376 -10.553055 -62.993708 -516.17012 0 740200 -516.17021 -516.17021 7.7779282 -0.77235645 14.667914 9.4382274 -516.17021 0 740300 -516.17021 -516.17021 -0.829433 -0.1434098 -1.0775745 -1.2673147 -516.17021 0 740400 -516.17021 -516.17021 0.026285547 0.044597296 0.028784953 0.0054743932 -516.17021 0 740500 -516.17021 -516.17021 -0.00010269134 -0.00014416693 -9.5491007e-05 -6.8416074e-05 -516.17021 0 740600 -516.17021 -516.17021 2.3092171e-05 2.2698379e-05 2.1669329e-05 2.4908805e-05 -516.17021 0 740695 -516.17021 -516.17021 1.6162248e-09 4.4939767e-09 -1.6140193e-09 1.9687171e-09 -516.17021 0 Loop time of 0.69674 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.168253747 -516.170213969 -516.170213969 Force two-norm initial, final = 0.81559 3.20637e-11 Force max component initial, final = 0.607123 8.98342e-12 Final line search alpha, max atom move = 1 8.98342e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56631 | 0.56631 | 0.56631 | 0.0 | 81.28 Neigh | 0.052101 | 0.052101 | 0.052101 | 0.0 | 7.48 Comm | 0.02148 | 0.02148 | 0.02148 | 0.0 | 3.08 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.09 Other | | 0.05611 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 740695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740695 -516.18876 -516.18876 -85.22641 -529.49985 514.66079 -240.84017 -516.18876 0 740700 -516.18898 -516.18898 -84.372385 -229.48329 -62.602806 38.968943 -516.18898 0 740800 -516.18905 -516.18905 -0.66186867 -1.3242018 -1.3347903 0.67338613 -516.18905 0 740900 -516.18905 -516.18905 -0.31716241 -0.77693469 -0.26726403 0.092711499 -516.18905 0 741000 -516.18905 -516.18905 -0.055494854 -0.0095986829 -0.071182358 -0.085703521 -516.18905 0 741100 -516.18905 -516.18905 -0.0020958054 -0.00097604075 -0.0028874501 -0.0024239254 -516.18905 0 741200 -516.18905 -516.18905 -2.5850573e-06 -2.3763619e-06 -2.7125391e-06 -2.6662708e-06 -516.18905 0 741300 -516.18905 -516.18905 9.8413285e-11 1.0136097e-08 -1.0558696e-08 7.1783929e-10 -516.18905 0 741302 -516.18905 -516.18905 1.0802549e-08 1.821613e-08 1.9072627e-08 -4.8811094e-09 -516.18905 0 Loop time of 0.592555 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.188762009 -516.189052677 -516.189052677 Force two-norm initial, final = 0.616717 2.18754e-11 Force max component initial, final = 0.418137 1.50564e-11 Final line search alpha, max atom move = 1 1.50564e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50913 | 0.50913 | 0.50913 | 0.0 | 85.92 Neigh | 0.015883 | 0.015883 | 0.015883 | 0.0 | 2.68 Comm | 0.016771 | 0.016771 | 0.016771 | 0.0 | 2.83 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.09 Other | | 0.05008 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 741302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741302 -516.17184 -516.17184 80.33059 -539.50961 557.54923 222.95214 -516.17184 0 741400 -516.1721 -516.1721 -2.8133086 -0.4300526 -1.416427 -6.5934461 -516.1721 0 741500 -516.17211 -516.17211 -0.13867778 -0.52578871 0.47595002 -0.36619464 -516.17211 0 741571 -516.17211 -516.17211 -0.018784354 0.065905498 -0.11326541 -0.0089931513 -516.17211 0 Loop time of 0.288109 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.171836936 -516.17210516 -516.17210516 Force two-norm initial, final = 0.640221 0.000105316 Force max component initial, final = 0.440266 8.94204e-05 Final line search alpha, max atom move = 1 8.94204e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24244 | 0.24244 | 0.24244 | 0.0 | 84.15 Neigh | 0.012247 | 0.012247 | 0.012247 | 0.0 | 4.25 Comm | 0.0084417 | 0.0084417 | 0.0084417 | 0.0 | 2.93 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.09 Other | | 0.02468 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 741571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741571 -516.12895 -516.12895 208.00969 -495.997 556.30476 563.72129 -516.12895 0 741600 -516.12991 -516.12991 -33.41278 45.073543 -68.46344 -76.848444 -516.12991 0 741700 -516.12999 -516.12999 4.3283425 8.4460771 -0.023791988 4.5627424 -516.12999 0 741800 -516.12999 -516.12999 1.2403156 1.1923069 0.28237002 2.2462698 -516.12999 0 741900 -516.12999 -516.12999 0.76570776 -0.83279981 1.691944 1.4379791 -516.12999 0 742000 -516.12999 -516.12999 -0.011471548 -0.063339518 -0.0096787066 0.03860358 -516.12999 0 742008 -516.12999 -516.12999 0.020914825 0.028471021 0.064401299 -0.030127844 -516.12999 0 Loop time of 0.635795 on 1 procs for 437 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 = -516.128945747 -516.129992424 -516.129992424 Force two-norm initial, final = 0.753026 9.63451e-05 Force max component initial, final = 0.445159 5.08516e-05 Final line search alpha, max atom move = 1 5.08516e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53907 | 0.53907 | 0.53907 | 0.0 | 84.79 Neigh | 0.029832 | 0.029832 | 0.029832 | 0.0 | 4.69 Comm | 0.016226 | 0.016226 | 0.016226 | 0.0 | 2.55 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.08 Other | | 0.05 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742008 -516.07301 -516.07301 291.07394 -405.38775 517.45843 761.15115 -516.07301 0 742100 -516.07476 -516.07476 -2.5227791 5.6572352 -5.443781 -7.7817915 -516.07476 0 742200 -516.07477 -516.07477 -0.30353639 1.0916693 -0.78758533 -1.2146931 -516.07477 0 742300 -516.07477 -516.07477 -0.38727933 -0.56471557 -0.72367203 0.1265496 -516.07477 0 742363 -516.07477 -516.07477 -0.013098108 -0.012903255 -0.013310937 -0.013080132 -516.07477 0 Loop time of 0.56172 on 1 procs for 355 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 = -516.073007048 -516.074766619 -516.074766619 Force two-norm initial, final = 0.819113 2.15633e-05 Force max component initial, final = 0.601135 1.05127e-05 Final line search alpha, max atom move = 1 1.05127e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46461 | 0.46461 | 0.46461 | 0.0 | 82.71 Neigh | 0.025295 | 0.025295 | 0.025295 | 0.0 | 4.50 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 4.12 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.07 Other | | 0.0482 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 742363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742363 -516.01527 -516.01527 333.92759 -277.81612 451.95491 827.64397 -516.01527 0 742400 -516.01716 -516.01716 11.207232 -33.550855 33.916123 33.256428 -516.01716 0 742500 -516.01727 -516.01727 3.2469269 6.454044 5.0328061 -1.7460693 -516.01727 0 742600 -516.01727 -516.01727 -1.1093867 -0.80918811 -0.91415281 -1.6048193 -516.01727 0 742700 -516.01727 -516.01727 0.013594753 0.044569656 -0.045249938 0.041464541 -516.01727 0 742800 -516.01727 -516.01727 -6.7862624e-05 1.4549545e-05 -0.00013731251 -8.0824906e-05 -516.01727 0 742900 -516.01727 -516.01727 -1.4220714e-07 -3.1392266e-07 1.1190514e-07 -2.246039e-07 -516.01727 0 742982 -516.01727 -516.01727 1.5997336e-09 -1.1900556e-09 1.1923725e-08 -5.9344691e-09 -516.01727 0 Loop time of 0.890628 on 1 procs for 619 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 = -516.015274261 -516.017269075 -516.017269075 Force two-norm initial, final = 0.805455 1.71868e-11 Force max component initial, final = 0.653756 9.41951e-12 Final line search alpha, max atom move = 1 9.41951e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74783 | 0.74783 | 0.74783 | 0.0 | 83.97 Neigh | 0.043316 | 0.043316 | 0.043316 | 0.0 | 4.86 Comm | 0.022549 | 0.022549 | 0.022549 | 0.0 | 2.53 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.08 Other | | 0.07605 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 742982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742982 -515.96426 -515.96426 347.70518 -121.46064 371.89044 792.68573 -515.96426 0 743000 -515.96576 -515.96576 55.207337 86.807241 -90.260489 169.07526 -515.96576 0 743100 -515.96603 -515.96603 -8.0853237 -5.3177564 -12.904251 -6.0339637 -515.96603 0 743200 -515.96604 -515.96604 0.76347429 0.55328259 1.0415405 0.69559983 -515.96604 0 743300 -515.96604 -515.96604 0.25398267 0.20106361 -0.070652077 0.63153648 -515.96604 0 743400 -515.96604 -515.96604 -0.016189874 0.059698566 -0.074036271 -0.034231916 -515.96604 0 743500 -515.96604 -515.96604 -0.00087953518 -0.002205164 -0.00027032215 -0.00016311942 -515.96604 0 743542 -515.96604 -515.96604 0.0010043291 0.00072236416 0.00021319008 0.0020774332 -515.96604 0 Loop time of 0.79125 on 1 procs for 560 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 = -515.964264361 -515.966036336 -515.966036336 Force two-norm initial, final = 0.726414 1.75107e-06 Force max component initial, final = 0.626263 1.64124e-06 Final line search alpha, max atom move = 1 1.64124e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66477 | 0.66477 | 0.66477 | 0.0 | 84.01 Neigh | 0.037964 | 0.037964 | 0.037964 | 0.0 | 4.80 Comm | 0.0208 | 0.0208 | 0.0208 | 0.0 | 2.63 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.08 Other | | 0.06694 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 743542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743542 -515.92602 -515.92602 345.54685 60.391933 286.50659 689.74203 -515.92602 0 743600 -515.92728 -515.92728 5.6903433 41.323546 7.1686401 -31.421156 -515.92728 0 743700 -515.92731 -515.92731 0.77982885 2.5709613 0.76719055 -0.99866534 -515.92731 0 743800 -515.92732 -515.92732 -0.82261083 -1.3421283 1.0931049 -2.2188091 -515.92732 0 743900 -515.92732 -515.92732 -0.041484319 0.10085509 -0.039996642 -0.18531141 -515.92732 0 744000 -515.92732 -515.92732 -0.034356579 -0.070440978 -0.017070206 -0.015558553 -515.92732 0 744100 -515.92732 -515.92732 -0.0061275358 -0.0079194002 -0.0066598463 -0.0038033609 -515.92732 0 744129 -515.92732 -515.92732 3.2083011e-05 -0.0051789264 0.0035220678 0.0017531076 -515.92732 0 Loop time of 0.843094 on 1 procs for 587 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 = -515.926017873 -515.927315437 -515.927315437 Force two-norm initial, final = 0.61536 5.23947e-06 Force max component initial, final = 0.545044 4.09324e-06 Final line search alpha, max atom move = 1 4.09324e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65477 | 0.65477 | 0.65477 | 0.0 | 77.66 Neigh | 0.058169 | 0.058169 | 0.058169 | 0.0 | 6.90 Comm | 0.037607 | 0.037607 | 0.037607 | 0.0 | 4.46 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.08 Other | | 0.09175 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 744129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744129 -515.90182 -515.90182 162.35824 -128.6957 166.17802 449.5924 -515.90182 0 744200 -515.90231 -515.90231 -4.2683049 -4.7995938 -9.042607 1.037286 -515.90231 0 744300 -515.90231 -515.90231 -1.260507 -0.80855868 -0.077435899 -2.8955265 -515.90231 0 744400 -515.90231 -515.90231 -0.38270863 -0.18788784 0.59461385 -1.5548519 -515.90231 0 744500 -515.90231 -515.90231 0.045845285 -0.089163733 0.28745076 -0.060751172 -515.90231 0 744600 -515.90231 -515.90231 0.00093182101 0.00065236575 0.00081704044 0.0013260568 -515.90231 0 744700 -515.90231 -515.90231 -5.7418476e-07 -2.5282666e-06 -4.1336687e-06 4.9393811e-06 -515.90231 0 744800 -515.90231 -515.90231 -9.7105531e-07 -6.775495e-07 -7.5989815e-07 -1.4757183e-06 -515.90231 0 744833 -515.90231 -515.90231 5.9267521e-08 -1.1502854e-06 6.4095151e-07 6.8713646e-07 -515.90231 0 Loop time of 0.966175 on 1 procs for 704 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 = -515.901816752 -515.902314468 -515.902314468 Force two-norm initial, final = 0.404557 1.18138e-09 Force max component initial, final = 0.355348 9.093e-10 Final line search alpha, max atom move = 1 9.093e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82929 | 0.82929 | 0.82929 | 0.0 | 85.83 Neigh | 0.019433 | 0.019433 | 0.019433 | 0.0 | 2.01 Comm | 0.041326 | 0.041326 | 0.041326 | 0.0 | 4.28 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.09 Other | | 0.07514 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 744833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744833 -515.88894 -515.88894 92.187059 -58.321111 73.755651 261.12664 -515.88894 0 744900 -515.88907 -515.88907 3.2087593 9.6232827 12.407364 -12.404369 -515.88907 0 745000 -515.88907 -515.88907 -0.17717512 1.3309548 -1.0625951 -0.79988505 -515.88907 0 745100 -515.88907 -515.88907 -0.41896969 0.11979158 -0.5513673 -0.82533334 -515.88907 0 745200 -515.88907 -515.88907 0.14661797 0.10494379 0.15504259 0.17986751 -515.88907 0 745266 -515.88907 -515.88907 0.0052649043 0.0248911 0.00010433514 -0.0092007223 -515.88907 0 Loop time of 0.585564 on 1 procs for 433 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 = -515.888937592 -515.889070158 -515.889070158 Force two-norm initial, final = 0.224012 3.03093e-05 Force max component initial, final = 0.206409 1.96769e-05 Final line search alpha, max atom move = 1 1.96769e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49125 | 0.49125 | 0.49125 | 0.0 | 83.89 Neigh | 0.015086 | 0.015086 | 0.015086 | 0.0 | 2.58 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 3.89 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.08 Other | | 0.05588 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 745266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745266 -515.88812 -515.88812 34.851387 41.144868 -13.440978 76.850271 -515.88812 0 745300 -515.88813 -515.88813 -0.40625118 -3.3782045 2.2479909 -0.088540022 -515.88813 0 745400 -515.88813 -515.88813 -0.87166561 -1.0129925 -0.72184724 -0.88015713 -515.88813 0 745500 -515.88813 -515.88813 0.32120511 0.14897558 0.44295613 0.37168363 -515.88813 0 745567 -515.88813 -515.88813 -0.0035664729 0.038521582 -0.0044634682 -0.044757532 -515.88813 0 Loop time of 0.411534 on 1 procs for 301 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 = -515.888119164 -515.888128104 -515.888128104 Force two-norm initial, final = 0.0709504 4.8702e-05 Force max component initial, final = 0.0607502 3.53807e-05 Final line search alpha, max atom move = 1 3.53807e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35452 | 0.35452 | 0.35452 | 0.0 | 86.15 Neigh | 0.0031822 | 0.0031822 | 0.0031822 | 0.0 | 0.77 Comm | 0.0099359 | 0.0099359 | 0.0099359 | 0.0 | 2.41 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.08 Other | | 0.04348 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 745567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745567 -515.89896 -515.89896 -18.031541 139.09347 -97.377825 -95.810269 -515.89896 0 745600 -515.89907 -515.89907 -6.9066223 -4.3471823 -18.68918 2.3164953 -515.89907 0 745700 -515.89907 -515.89907 -0.10686344 0.40455669 -0.94713348 0.22198646 -515.89907 0 745800 -515.89907 -515.89907 0.05656771 0.053233882 0.068678215 0.047791033 -515.89907 0 745900 -515.89907 -515.89907 0.00032043688 -0.0003924236 0.0029935628 -0.0016398286 -515.89907 0 746000 -515.89907 -515.89907 -3.0185234e-07 -4.7932844e-07 2.6008789e-07 -6.8631648e-07 -515.89907 0 746053 -515.89907 -515.89907 -1.8276246e-07 7.5529989e-07 -1.4030335e-06 9.9446242e-08 -515.89907 0 Loop time of 0.668018 on 1 procs for 486 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.898956789 -515.899072809 -515.899072809 Force two-norm initial, final = 0.165349 1.27013e-09 Force max component initial, final = 0.109956 1.10914e-09 Final line search alpha, max atom move = 1 1.10914e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59224 | 0.59224 | 0.59224 | 0.0 | 88.66 Neigh | 0.0074861 | 0.0074861 | 0.0074861 | 0.0 | 1.12 Comm | 0.015659 | 0.015659 | 0.015659 | 0.0 | 2.34 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05193 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746053 -515.92169 -515.92169 -175.2479 -15.919428 -200.7173 -309.10696 -515.92169 0 746100 -515.92223 -515.92223 -15.655003 1.1414875 -16.517127 -31.589371 -515.92223 0 746200 -515.92224 -515.92224 0.24053815 0.043692026 0.40443974 0.27348269 -515.92224 0 746300 -515.92224 -515.92224 -0.0084157736 0.0024398591 -0.14753582 0.11984864 -515.92224 0 746400 -515.92224 -515.92224 -0.12932911 -0.29791646 -0.085172042 -0.0048988096 -515.92224 0 746484 -515.92224 -515.92224 -7.242789e-05 0.001687881 -0.00087858742 -0.0010265773 -515.92224 0 Loop time of 0.595517 on 1 procs for 431 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 = -515.921685727 -515.922239908 -515.922239908 Force two-norm initial, final = 0.315766 3.23065e-06 Force max component initial, final = 0.24435 1.33413e-06 Final line search alpha, max atom move = 1 1.33413e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48094 | 0.48094 | 0.48094 | 0.0 | 80.76 Neigh | 0.024997 | 0.024997 | 0.024997 | 0.0 | 4.20 Comm | 0.03316 | 0.03316 | 0.03316 | 0.0 | 5.57 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.09 Other | | 0.0558 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746484 -515.95792 -515.95792 -216.96329 56.774506 -280.90441 -426.75997 -515.95792 0 746500 -515.9588 -515.9588 -17.96331 -38.506338 -22.950864 7.5672716 -515.9588 0 746600 -515.9589 -515.9589 -4.3832572 -18.803812 -3.2601936 8.9142334 -515.9589 0 746700 -515.9589 -515.9589 3.5722996 1.4124413 3.495187 5.8092706 -515.9589 0 746800 -515.9589 -515.9589 -1.2508671 0.99246193 -3.3334521 -1.411611 -515.9589 0 746900 -515.95891 -515.95891 0.44966281 0.5102353 0.2728192 0.56593393 -515.95891 0 747000 -515.95891 -515.95891 3.4984525e-05 -0.00050118709 -0.00063618272 0.0012423234 -515.95891 0 747100 -515.95891 -515.95891 -8.0727081e-06 -3.1245245e-05 -2.7751353e-05 3.4778474e-05 -515.95891 0 747200 -515.95891 -515.95891 -1.0719355e-07 -5.6397109e-07 3.6108001e-07 -1.1868957e-07 -515.95891 0 747273 -515.95891 -515.95891 1.7341567e-08 2.3966671e-08 1.57603e-08 1.229773e-08 -515.95891 0 Loop time of 0.996321 on 1 procs for 789 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.957922032 -515.958905074 -515.958905074 Force two-norm initial, final = 0.43602 2.74215e-11 Force max component initial, final = 0.337317 1.89402e-11 Final line search alpha, max atom move = 1 1.89402e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80081 | 0.80081 | 0.80081 | 0.0 | 80.38 Neigh | 0.05629 | 0.05629 | 0.05629 | 0.0 | 5.65 Comm | 0.029395 | 0.029395 | 0.029395 | 0.0 | 2.95 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.10 Other | | 0.1087 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 747273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747273 -516.00284 -516.00284 -196.77039 215.31856 -346.63327 -458.99646 -516.00284 0 747300 -516.00397 -516.00397 -15.543214 -8.7295464 -21.822464 -16.077633 -516.00397 0 747400 -516.00403 -516.00403 4.9472155 2.2248212 9.2590254 3.3578001 -516.00403 0 747500 -516.00403 -516.00403 -0.62129699 -1.1303004 -0.40807659 -0.32551399 -516.00403 0 747600 -516.00403 -516.00403 -0.19073747 -0.52188137 -0.0067692985 -0.043561753 -516.00403 0 747700 -516.00403 -516.00403 -0.093963735 -0.17963686 -0.063120968 -0.039133376 -516.00403 0 747795 -516.00403 -516.00403 0.0028550835 0.0023093039 0.0032382092 0.0030177374 -516.00403 0 Loop time of 0.607455 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 = -516.002835251 -516.004029701 -516.004029701 Force two-norm initial, final = 0.515376 4.02301e-06 Force max component initial, final = 0.362745 2.55904e-06 Final line search alpha, max atom move = 1 2.55904e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50974 | 0.50974 | 0.50974 | 0.0 | 83.91 Neigh | 0.023397 | 0.023397 | 0.023397 | 0.0 | 3.85 Comm | 0.01804 | 0.01804 | 0.01804 | 0.0 | 2.97 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.0556 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 747795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747795 -516.0494 -516.0494 -152.69032 351.57612 -402.56545 -407.08162 -516.0494 0 747800 -516.05024 -516.05024 156.35067 248.94616 28.164783 191.94107 -516.05024 0 747900 -516.0505 -516.0505 1.4946029 1.5882878 12.888554 -9.993033 -516.0505 0 748000 -516.0505 -516.0505 0.14720804 0.54647517 -0.43739333 0.33254228 -516.0505 0 748100 -516.0505 -516.0505 0.0053893553 -0.018976559 0.050929549 -0.015784924 -516.0505 0 748200 -516.0505 -516.0505 0.0058683473 0.00033470875 0.0032324879 0.014037845 -516.0505 0 748300 -516.0505 -516.0505 5.85286e-08 3.332756e-06 2.5989735e-06 -5.7561437e-06 -516.0505 0 748379 -516.0505 -516.0505 -1.2045468e-08 -1.2244176e-08 -2.1947117e-08 -1.945112e-09 -516.0505 0 Loop time of 0.717585 on 1 procs for 584 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.049401394 -516.050501884 -516.050501884 Force two-norm initial, final = 0.556424 3.37948e-11 Force max component initial, final = 0.321673 1.7343e-11 Final line search alpha, max atom move = 1 1.7343e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60046 | 0.60046 | 0.60046 | 0.0 | 83.68 Neigh | 0.027188 | 0.027188 | 0.027188 | 0.0 | 3.79 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 3.01 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.11 Other | | 0.06743 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 748379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748379 -516.08871 -516.08871 -78.319896 463.64904 -445.01882 -253.5899 -516.08871 0 748400 -516.08935 -516.08935 -39.011511 -8.155973 -48.065957 -60.812602 -516.08935 0 748500 -516.0894 -516.0894 -8.249314 -6.4749646 -27.980264 9.7072864 -516.0894 0 748600 -516.0894 -516.0894 -0.6148092 -0.32707034 -0.6221404 -0.89521687 -516.0894 0 748700 -516.0894 -516.0894 0.15566126 0.58668742 -0.13053724 0.01083358 -516.0894 0 748800 -516.0894 -516.0894 0.026210137 0.012105199 0.02559805 0.040927161 -516.0894 0 748900 -516.0894 -516.0894 -0.00018816975 -0.00062155159 -0.001017131 0.0010741733 -516.0894 0 749000 -516.0894 -516.0894 -1.9500637e-05 -1.80068e-05 -1.9814019e-05 -2.0681091e-05 -516.0894 0 749100 -516.0894 -516.0894 -3.4612561e-08 -1.1116715e-08 -5.689158e-08 -3.5829388e-08 -516.0894 0 749137 -516.0894 -516.0894 -1.6272407e-08 -3.0272532e-08 -2.2344305e-09 -1.6310258e-08 -516.0894 0 Loop time of 0.874395 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.088705042 -516.089404593 -516.089404593 Force two-norm initial, final = 0.561497 4.77495e-11 Force max component initial, final = 0.366333 2.39114e-11 Final line search alpha, max atom move = 1 2.39114e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73711 | 0.73711 | 0.73711 | 0.0 | 84.30 Neigh | 0.030479 | 0.030479 | 0.030479 | 0.0 | 3.49 Comm | 0.025715 | 0.025715 | 0.025715 | 0.0 | 2.94 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.10 Other | | 0.08004 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 749137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749137 -516.11058 -516.11058 44.954213 547.00882 -457.81825 45.672075 -516.11058 0 749200 -516.11079 -516.11079 0.52442556 0.56226855 0.54765658 0.46335155 -516.11079 0 749287 -516.11079 -516.11079 0.041604566 0.0094527456 0.030122673 0.085238281 -516.11079 0 Loop time of 0.179972 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 = -516.110581675 -516.110785903 -516.110785903 Force two-norm initial, final = 0.568205 7.41875e-05 Force max component initial, final = 0.432167 6.7344e-05 Final line search alpha, max atom move = 1 6.7344e-05 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15717 | 0.15717 | 0.15717 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050709 | 0.0050709 | 0.0050709 | 0.0 | 2.82 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.14 Other | | 0.01747 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 749287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749287 -516.1051 -516.1051 -31.831503 442.62751 -483.81151 -54.310514 -516.1051 0 749300 -516.10519 -516.10519 0.88008152 2.828832 -4.420545 4.2319575 -516.10519 0 749400 -516.10519 -516.10519 0.25521782 0.045997349 0.36595346 0.35370265 -516.10519 0 749500 -516.10519 -516.10519 0.0020398419 0.0038343979 0.0062131441 -0.0039280161 -516.10519 0 749600 -516.10519 -516.10519 0.0013572102 0.0019146796 0.0037350183 -0.0015780673 -516.10519 0 749700 -516.10519 -516.10519 3.4708504e-06 -0.00030667657 0.00031846777 -1.3786438e-06 -516.10519 0 749800 -516.10519 -516.10519 1.4933462e-09 -4.930213e-10 -1.9330721e-09 6.9061318e-09 -516.10519 0 749822 -516.10519 -516.10519 -1.1813244e-08 -4.6408325e-08 1.5948297e-08 -4.9797039e-09 -516.10519 0 Loop time of 0.59738 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 = -516.105101494 -516.105194706 -516.105194706 Force two-norm initial, final = 0.520086 3.92301e-11 Force max component initial, final = 0.382246 3.66567e-11 Final line search alpha, max atom move = 1 3.66567e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52097 | 0.52097 | 0.52097 | 0.0 | 87.21 Neigh | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.25 Comm | 0.017031 | 0.017031 | 0.017031 | 0.0 | 2.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.10 Other | | 0.05713 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 749822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749822 -516.06468 -516.06468 54.90545 383.50586 -458.7346 239.94509 -516.06468 0 749900 -516.06534 -516.06534 -0.56359342 8.2540769 10.681028 -20.625885 -516.06534 0 750000 -516.06534 -516.06534 -1.265196 -1.5129645 0.095392057 -2.3780155 -516.06534 0 750100 -516.06534 -516.06534 0.49478964 1.1497112 0.602319 -0.26766125 -516.06534 0 750200 -516.06534 -516.06534 0.45146832 0.67989491 0.24350736 0.43100268 -516.06534 0 750300 -516.06534 -516.06534 0.013773753 0.016951658 0.012011273 0.012358326 -516.06534 0 750400 -516.06534 -516.06534 0.0009261004 0.00049832929 0.00086412335 0.0014158486 -516.06534 0 750466 -516.06534 -516.06534 1.0128059e-05 7.9890896e-06 1.1785765e-05 1.0609323e-05 -516.06534 0 Loop time of 0.745398 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.064676893 -516.065338343 -516.065338343 Force two-norm initial, final = 0.526229 1.87241e-08 Force max component initial, final = 0.362426 9.31393e-09 Final line search alpha, max atom move = 1 9.31393e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63363 | 0.63363 | 0.63363 | 0.0 | 85.01 Neigh | 0.018676 | 0.018676 | 0.018676 | 0.0 | 2.51 Comm | 0.021963 | 0.021963 | 0.021963 | 0.0 | 2.95 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.11 Other | | 0.0702 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 750466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750466 -515.98601 -515.98601 264.17528 346.57207 -381.11373 827.06749 -515.98601 0 750500 -515.98889 -515.98889 17.281294 19.275192 17.54927 15.019421 -515.98889 0 750600 -515.98909 -515.98909 1.8612565 -7.6933198 2.7129825 10.564107 -515.98909 0 750700 -515.98909 -515.98909 1.2908601 0.94667787 2.07847 0.84743234 -515.98909 0 750800 -515.98909 -515.98909 -0.04592001 0.41910007 -0.55526313 -0.0015969693 -515.98909 0 750900 -515.98909 -515.98909 0.042486772 0.065310454 0.015301209 0.046848652 -515.98909 0 750975 -515.98909 -515.98909 0.0003164729 0.00051865863 0.00025334651 0.00017741355 -515.98909 0 Loop time of 0.609024 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 = -515.986006058 -515.98909298 -515.98909298 Force two-norm initial, final = 0.819592 1.02726e-06 Force max component initial, final = 0.653462 4.09829e-07 Final line search alpha, max atom move = 1 4.09829e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49726 | 0.49726 | 0.49726 | 0.0 | 81.65 Neigh | 0.037381 | 0.037381 | 0.037381 | 0.0 | 6.14 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 3.16 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.05449 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 750975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750975 -515.87482 -515.87482 443.51198 274.59744 -289.133 1345.0715 -515.87482 0 751000 -515.88105 -515.88105 2.2918283 -31.124631 15.964757 22.035359 -515.88105 0 751100 -515.8816 -515.8816 -21.455929 -35.396853 -20.615244 -8.3556909 -515.8816 0 751200 -515.88162 -515.88162 1.7373268 0.89455378 0.29157113 4.0258555 -515.88162 0 751300 -515.88162 -515.88162 -0.050438549 -0.14278836 -0.057085267 0.04855798 -515.88162 0 751389 -515.88162 -515.88162 -8.7702743e-05 0.00050538599 5.274481e-05 -0.00082123903 -515.88162 0 Loop time of 0.501041 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874824367 -515.881618097 -515.881618097 Force two-norm initial, final = 1.18389 8.72455e-06 Force max component initial, final = 1.06292 2.22171e-06 Final line search alpha, max atom move = 1 2.22171e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39569 | 0.39569 | 0.39569 | 0.0 | 78.97 Neigh | 0.044399 | 0.044399 | 0.044399 | 0.0 | 8.86 Comm | 0.016394 | 0.016394 | 0.016394 | 0.0 | 3.27 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.09 Other | | 0.04396 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 751389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751389 -515.74306 -515.74306 591.30568 195.15223 -183.29307 1762.0579 -515.74306 0 751400 -515.75166 -515.75166 -41.046982 113.10534 -17.506167 -218.74012 -515.75166 0 751500 -515.75357 -515.75357 20.950513 33.077112 37.009338 -7.2349127 -515.75357 0 751600 -515.7536 -515.7536 -0.35854503 -6.7197931 3.906299 1.737859 -515.7536 0 751700 -515.7536 -515.7536 -0.082839137 -0.2587996 2.3287739 -2.3184917 -515.7536 0 751800 -515.7536 -515.7536 0.0056698129 -0.024904301 0.038604863 0.003308876 -515.7536 0 751900 -515.7536 -515.7536 -0.18965097 -0.1868405 -0.2303367 -0.1517757 -515.7536 0 752000 -515.7536 -515.7536 -0.012057551 -0.013014325 -0.012875345 -0.010282983 -515.7536 0 752100 -515.7536 -515.7536 -0.080373537 -0.11078131 -0.049785882 -0.080553419 -515.7536 0 752199 -515.7536 -515.7536 3.3708666e-06 3.0789464e-05 -2.5290035e-05 4.6131713e-06 -515.7536 0 Loop time of 0.980643 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74305594 -515.753602607 -515.753602607 Force two-norm initial, final = 1.50056 3.45496e-08 Force max component initial, final = 1.39285 2.43498e-08 Final line search alpha, max atom move = 1 2.43498e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80736 | 0.80736 | 0.80736 | 0.0 | 82.33 Neigh | 0.05265 | 0.05265 | 0.05265 | 0.0 | 5.37 Comm | 0.030095 | 0.030095 | 0.030095 | 0.0 | 3.07 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.10 Other | | 0.08938 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752199 -515.6045 -515.6045 691.53547 135.11616 -81.904196 2021.3944 -515.6045 0 752200 -515.60509 -515.60509 -534.06595 -618.50311 -669.47993 -314.21481 -515.60509 0 752300 -515.61749 -515.61749 35.974884 70.232757 1.431381 36.260515 -515.61749 0 752400 -515.61757 -515.61757 1.457732 5.7949641 -0.927641 -0.49412696 -515.61757 0 752500 -515.61757 -515.61757 0.58330091 0.48971781 0.6993665 0.56081843 -515.61757 0 752600 -515.61757 -515.61757 0.046641246 0.01852448 0.079466529 0.041932729 -515.61757 0 752700 -515.61757 -515.61757 -0.047162057 -0.15598576 0.014316554 0.00018303455 -515.61757 0 752774 -515.61757 -515.61757 -0.0023839975 -0.00083764221 -0.006831615 0.00051726482 -515.61757 0 Loop time of 0.700018 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.604497084 -515.617572798 -515.617572798 Force two-norm initial, final = 1.70283 1.7009e-05 Force max component initial, final = 1.59849 5.40495e-06 Final line search alpha, max atom move = 1 5.40495e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57372 | 0.57372 | 0.57372 | 0.0 | 81.96 Neigh | 0.040118 | 0.040118 | 0.040118 | 0.0 | 5.73 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 3.10 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.0637 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752774 -515.471 -515.471 742.80455 103.36979 3.7236037 2121.3203 -515.471 0 752800 -515.48366 -515.48366 -45.188359 14.502533 261.03537 -411.10298 -515.48366 0 752900 -515.48482 -515.48482 7.5761671 12.990786 4.4953588 5.2423564 -515.48482 0 753000 -515.48483 -515.48483 -3.1269988 -2.6252977 -2.0411931 -4.7145057 -515.48483 0 753100 -515.48483 -515.48483 -1.4147317 -0.91001214 -1.8665975 -1.4675854 -515.48483 0 753200 -515.48483 -515.48483 0.2561377 -0.24460414 0.48454689 0.52847036 -515.48483 0 753300 -515.48483 -515.48483 0.014201257 0.04819661 0.0040964668 -0.0096893071 -515.48483 0 753400 -515.48483 -515.48483 0.004873888 0.0047171491 0.0049542079 0.0049503068 -515.48483 0 753500 -515.48483 -515.48483 6.2976327e-07 -1.1503227e-05 1.0175654e-05 3.2168627e-06 -515.48483 0 753600 -515.48483 -515.48483 -3.9695759e-09 -1.4654021e-06 -5.7376592e-07 2.0272592e-06 -515.48483 0 753666 -515.48483 -515.48483 8.3781046e-10 9.0427393e-09 -1.2138812e-09 -5.3154267e-09 -515.48483 0 Loop time of 1.07324 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.471003986 -515.484831781 -515.484831781 Force two-norm initial, final = 1.77993 1.037e-11 Force max component initial, final = 1.67831 7.15888e-12 Final line search alpha, max atom move = 1 7.15888e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88751 | 0.88751 | 0.88751 | 0.0 | 82.69 Neigh | 0.052749 | 0.052749 | 0.052749 | 0.0 | 4.91 Comm | 0.032854 | 0.032854 | 0.032854 | 0.0 | 3.06 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.10 Other | | 0.09892 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 753666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753666 -515.34796 -515.34796 618.8274 -115.21781 -35.321111 2007.0211 -515.34796 0 753700 -515.35931 -515.35931 -267.20819 -528.91242 1.0260102 -273.73816 -515.35931 0 753800 -515.36003 -515.36003 -9.9325958 8.5541557 -15.754843 -22.5971 -515.36003 0 753900 -515.36006 -515.36006 -1.6236302 -2.4630407 -0.85045001 -1.5573999 -515.36006 0 754000 -515.36006 -515.36006 0.067639078 0.1566463 -0.33269953 0.37897046 -515.36006 0 754100 -515.36006 -515.36006 -0.018558466 -0.030865127 -0.091874955 0.067064685 -515.36006 0 754200 -515.36006 -515.36006 -0.011046799 -0.023936874 -0.0062642804 -0.0029392439 -515.36006 0 754300 -515.36006 -515.36006 -0.010936054 -0.010702556 -0.013791854 -0.0083137516 -515.36006 0 754400 -515.36006 -515.36006 -2.3760916e-05 -1.8846798e-05 -1.8387852e-05 -3.4048096e-05 -515.36006 0 754500 -515.36006 -515.36006 2.7009455e-07 3.7872155e-07 1.3412169e-07 2.9744041e-07 -515.36006 0 754525 -515.36006 -515.36006 -2.0382873e-09 -2.2441651e-08 -5.6297244e-08 7.2624033e-08 -515.36006 0 Loop time of 1.03988 on 1 procs for 859 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.347961982 -515.36005819 -515.36005819 Force two-norm initial, final = 1.68265 7.74783e-11 Force max component initial, final = 1.58872 5.74804e-11 Final line search alpha, max atom move = 1 5.74804e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86956 | 0.86956 | 0.86956 | 0.0 | 83.62 Neigh | 0.041184 | 0.041184 | 0.041184 | 0.0 | 3.96 Comm | 0.031327 | 0.031327 | 0.031327 | 0.0 | 3.01 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.10 Other | | 0.0966 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 754525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754525 -515.23501 -515.23501 581.98013 -140.51979 2.6293784 1883.8308 -515.23501 0 754600 -515.24534 -515.24534 -36.569747 -3.1552497 -41.681144 -64.872848 -515.24534 0 754700 -515.24551 -515.24551 -3.3357232 0.50516006 -8.9127401 -1.5995897 -515.24551 0 754800 -515.24551 -515.24551 1.179079 0.76550689 -1.8204377 4.5921678 -515.24551 0 754900 -515.24551 -515.24551 -0.29786518 -0.500475 -0.15650568 -0.23661486 -515.24551 0 755000 -515.24551 -515.24551 -0.027041999 -0.053453932 0.081439955 -0.10911202 -515.24551 0 755044 -515.24551 -515.24551 -0.016380422 -0.067385296 0.058740756 -0.040496726 -515.24551 0 Loop time of 0.660416 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235011558 -515.245512607 -515.245512607 Force two-norm initial, final = 1.57884 8.18225e-05 Force max component initial, final = 1.49189 5.33968e-05 Final line search alpha, max atom move = 1 5.33968e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53048 | 0.53048 | 0.53048 | 0.0 | 80.33 Neigh | 0.05001 | 0.05001 | 0.05001 | 0.0 | 7.57 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 3.15 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.09 Other | | 0.05842 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755044 -515.25045 -515.25045 -11.30446 -0.529835 28.674086 -62.057633 -515.25045 0 755100 -515.25046 -515.25046 -1.5458057 -0.32720684 0.69719221 -5.0074023 -515.25046 0 755200 -515.25047 -515.25047 -0.41165188 -0.29626109 -1.5208841 0.58218953 -515.25047 0 755300 -515.25047 -515.25047 -0.08411409 -0.0085591146 -0.0027650128 -0.24101814 -515.25047 0 755400 -515.25047 -515.25047 -0.016726912 -0.12051319 -0.19464587 0.26497832 -515.25047 0 755500 -515.25047 -515.25047 -2.7948306e-05 -0.0019042297 0.000611383 0.0012090018 -515.25047 0 755552 -515.25047 -515.25047 -0.00027356559 0.0020310405 -0.0046449949 0.0017932577 -515.25047 0 Loop time of 0.58488 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.250451858 -515.250465182 -515.250465182 Force two-norm initial, final = 0.0567884 4.27168e-06 Force max component initial, final = 0.049168 3.68013e-06 Final line search alpha, max atom move = 1 3.68013e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51022 | 0.51022 | 0.51022 | 0.0 | 87.23 Neigh | 0.0022922 | 0.0022922 | 0.0022922 | 0.0 | 0.39 Comm | 0.016542 | 0.016542 | 0.016542 | 0.0 | 2.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.05514 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 755552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755552 -515.14079 -515.14079 534.99886 -133.64517 38.334496 1700.3073 -515.14079 0 755600 -515.14901 -515.14901 20.804702 38.024585 22.290009 2.0995111 -515.14901 0 755700 -515.14931 -515.14931 -1.2439627 -6.8300018 4.6466014 -1.5484878 -515.14931 0 755800 -515.14932 -515.14932 -0.98711476 -1.7347141 -1.0063384 -0.22029172 -515.14932 0 755900 -515.14932 -515.14932 -0.15982882 -0.43021453 0.064191982 -0.1134639 -515.14932 0 756000 -515.14932 -515.14932 -0.002401888 0.0057571446 0.0050538506 -0.018016659 -515.14932 0 756090 -515.14932 -515.14932 0.00056528829 0.0002217419 0.00084354892 0.00063057406 -515.14932 0 Loop time of 0.70796 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.140789423 -515.149316088 -515.149316088 Force two-norm initial, final = 1.42453 8.56568e-07 Force max component initial, final = 1.34713 6.68579e-07 Final line search alpha, max atom move = 1 6.68579e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55883 | 0.55883 | 0.55883 | 0.0 | 78.94 Neigh | 0.063982 | 0.063982 | 0.063982 | 0.0 | 9.04 Comm | 0.022668 | 0.022668 | 0.022668 | 0.0 | 3.20 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.09 Other | | 0.0617 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 120 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 : 756090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756090 -515.05628 -515.05628 483.2159 -105.56969 65.193661 1490.0237 -515.05628 0 756100 -515.06153 -515.06153 61.120986 -29.519201 186.04373 26.83843 -515.06153 0 756200 -515.06281 -515.06281 20.786025 13.411892 27.698637 21.247545 -515.06281 0 756300 -515.06284 -515.06284 -2.110403 -4.7646348 1.7737941 -3.3403683 -515.06284 0 756400 -515.06285 -515.06285 -0.37495402 -0.31086735 -0.53512372 -0.27887097 -515.06285 0 756500 -515.06285 -515.06285 -0.43712161 0.49256512 0.1964668 -2.0003968 -515.06285 0 756600 -515.06285 -515.06285 -0.46972182 -1.1101488 0.036965977 -0.33598264 -515.06285 0 756700 -515.06285 -515.06285 -0.13775601 -0.009056779 -0.23536956 -0.16884169 -515.06285 0 756800 -515.06285 -515.06285 -0.025257477 0.041158593 0.092990356 -0.20992138 -515.06285 0 756900 -515.06285 -515.06285 0.00056243525 -0.0056332875 0.0028950452 0.0044255481 -515.06285 0 756911 -515.06285 -515.06285 0.0044107704 0.0042995154 0.0038671685 0.0050656274 -515.06285 0 Loop time of 0.980773 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.056279916 -515.062845535 -515.062845535 Force two-norm initial, final = 1.24763 7.43054e-06 Force max component initial, final = 1.18102 4.01498e-06 Final line search alpha, max atom move = 1 4.01498e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81839 | 0.81839 | 0.81839 | 0.0 | 83.44 Neigh | 0.042927 | 0.042927 | 0.042927 | 0.0 | 4.38 Comm | 0.029362 | 0.029362 | 0.029362 | 0.0 | 2.99 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.10 Other | | 0.0889 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 756911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756911 -514.98711 -514.98711 430.62338 -60.660648 88.791743 1263.739 -514.98711 0 757000 -514.99185 -514.99185 23.344142 36.024012 55.27621 -21.267796 -514.99185 0 757100 -514.99186 -514.99186 -1.4785598 -1.6650758 -1.5069668 -1.2636369 -514.99186 0 757200 -514.99186 -514.99186 -0.061084048 -0.13055126 0.029487445 -0.082188333 -514.99186 0 757300 -514.99186 -514.99186 -0.0057307595 -0.0083781159 -0.0032217516 -0.0055924111 -514.99186 0 757385 -514.99186 -514.99186 7.0833606e-05 7.5089505e-05 8.0458815e-06 0.00012936543 -514.99186 0 Loop time of 0.574327 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 = -514.987113199 -514.991860911 -514.991860911 Force two-norm initial, final = 1.05774 1.28258e-07 Force max component initial, final = 1.00206 1.02576e-07 Final line search alpha, max atom move = 1 1.02576e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46788 | 0.46788 | 0.46788 | 0.0 | 81.47 Neigh | 0.036068 | 0.036068 | 0.036068 | 0.0 | 6.28 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 3.16 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.10 Other | | 0.05163 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757385 -514.93305 -514.93305 341.13843 -18.662678 35.83914 1006.2388 -514.93305 0 757400 -514.93574 -514.93574 109.01178 116.07935 170.77542 40.180581 -514.93574 0 757500 -514.9361 -514.9361 -11.531088 -5.3127659 -10.723925 -18.556572 -514.9361 0 757600 -514.9361 -514.9361 -0.078615186 -0.21197871 -0.010576954 -0.013289896 -514.9361 0 757700 -514.9361 -514.9361 -0.077493616 -0.0079645415 -0.3104675 0.085951197 -514.9361 0 757800 -514.9361 -514.9361 -0.0016292035 -0.0033260574 -0.00068474269 -0.00087681045 -514.9361 0 757900 -514.9361 -514.9361 2.2194539e-07 -3.8669788e-06 3.6689769e-06 8.6383802e-07 -514.9361 0 757947 -514.9361 -514.9361 -2.1554145e-06 -1.2742519e-06 -3.5984652e-06 -1.5935264e-06 -514.9361 0 Loop time of 0.727745 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.933053848 -514.936099711 -514.936099711 Force two-norm initial, final = 0.839871 3.28751e-09 Force max component initial, final = 0.798154 2.85509e-09 Final line search alpha, max atom move = 1 2.85509e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60594 | 0.60594 | 0.60594 | 0.0 | 83.26 Neigh | 0.030741 | 0.030741 | 0.030741 | 0.0 | 4.22 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 2.99 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.10 Other | | 0.06841 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757947 -514.8936 -514.8936 291.98365 49.046068 47.557729 779.34715 -514.8936 0 758000 -514.8954 -514.8954 -48.330146 -43.091803 -97.741473 -4.1571626 -514.8954 0 758100 -514.89546 -514.89546 -0.31911835 2.7124175 -3.2666458 -0.40312677 -514.89546 0 758200 -514.89546 -514.89546 0.023264919 0.013863508 0.15230425 -0.096373006 -514.89546 0 758300 -514.89546 -514.89546 0.00030332186 0.019022454 -0.014730393 -0.0033820948 -514.89546 0 758400 -514.89546 -514.89546 -5.2429379e-05 -9.8456359e-05 -0.00012540835 6.6576572e-05 -514.89546 0 758409 -514.89546 -514.89546 4.3332451e-05 9.5852486e-06 0.00012578708 -5.3749802e-06 -514.89546 0 Loop time of 0.56366 on 1 procs for 462 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.893601439 -514.895455689 -514.895455689 Force two-norm initial, final = 0.652011 1.23357e-07 Force max component initial, final = 0.618358 9.98264e-08 Final line search alpha, max atom move = 1 9.98264e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46335 | 0.46335 | 0.46335 | 0.0 | 82.20 Neigh | 0.031158 | 0.031158 | 0.031158 | 0.0 | 5.53 Comm | 0.017301 | 0.017301 | 0.017301 | 0.0 | 3.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.09 Other | | 0.05122 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 758409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758409 -514.86918 -514.86918 239.34293 121.29782 43.933627 552.79734 -514.86918 0 758500 -514.87011 -514.87011 -10.494861 -11.408921 -7.1326888 -12.942974 -514.87011 0 758600 -514.87012 -514.87012 2.0768235 3.1612297 2.136194 0.93304685 -514.87012 0 758700 -514.87012 -514.87012 0.048652004 -0.14232503 0.11062355 0.17765749 -514.87012 0 758800 -514.87012 -514.87012 0.0094039693 0.0064433949 0.0156262 0.0061423132 -514.87012 0 758900 -514.87012 -514.87012 -2.6913178e-07 -6.6736071e-07 -1.4106975e-06 1.2706629e-06 -514.87012 0 758933 -514.87012 -514.87012 -2.4015966e-06 7.8948835e-06 2.3981723e-06 -1.7497846e-05 -514.87012 0 Loop time of 0.647943 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.869183344 -514.870118455 -514.870118455 Force two-norm initial, final = 0.47188 1.54278e-08 Force max component initial, final = 0.438712 1.38871e-08 Final line search alpha, max atom move = 1 1.38871e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54054 | 0.54054 | 0.54054 | 0.0 | 83.42 Neigh | 0.026155 | 0.026155 | 0.026155 | 0.0 | 4.04 Comm | 0.020213 | 0.020213 | 0.020213 | 0.0 | 3.12 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.11 Other | | 0.06022 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 758933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758933 -514.85734 -514.85734 68.950941 -29.884826 -10.129602 246.86725 -514.85734 0 759000 -514.85753 -514.85753 2.9228724 4.0806105 0.630383 4.0576238 -514.85753 0 759100 -514.85753 -514.85753 0.13947369 0.19013392 0.11492565 0.11336151 -514.85753 0 759200 -514.85753 -514.85753 0.023020221 0.042099131 0.040739441 -0.013777909 -514.85753 0 759246 -514.85753 -514.85753 0.019513824 0.025704974 -0.0064299922 0.039266489 -514.85753 0 Loop time of 0.378012 on 1 procs for 313 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.857337399 -514.857530244 -514.857530244 Force two-norm initial, final = 0.20746 5.25102e-05 Force max component initial, final = 0.195956 3.11681e-05 Final line search alpha, max atom move = 1 3.11681e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31248 | 0.31248 | 0.31248 | 0.0 | 82.66 Neigh | 0.019078 | 0.019078 | 0.019078 | 0.0 | 5.05 Comm | 0.011713 | 0.011713 | 0.011713 | 0.0 | 3.10 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.10 Other | | 0.03431 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 759246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759246 -514.85592 -514.85592 8.610749 4.6098327 -9.7118741 30.934288 -514.85592 0 759300 -514.85593 -514.85593 -0.49821552 -0.50754001 -0.67118736 -0.31591919 -514.85593 0 759377 -514.85593 -514.85593 0.035460681 0.047866447 0.024688587 0.033827009 -514.85593 0 Loop time of 0.15368 on 1 procs for 131 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.855922391 -514.855925512 -514.855925512 Force two-norm initial, final = 0.0271889 5.35591e-05 Force max component initial, final = 0.0245563 3.79976e-05 Final line search alpha, max atom move = 1 3.79976e-05 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13248 | 0.13248 | 0.13248 | 0.0 | 86.21 Neigh | 0.0023 | 0.0023 | 0.0023 | 0.0 | 1.50 Comm | 0.0044134 | 0.0044134 | 0.0044134 | 0.0 | 2.87 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.08 Other | | 0.01434 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 759377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759377 -514.8652 -514.8652 -50.048482 38.703702 -9.2868351 -179.56231 -514.8652 0 759400 -514.8653 -514.8653 13.565499 18.470459 15.048807 7.1772296 -514.8653 0 759500 -514.86531 -514.86531 -0.069380734 -1.0090094 0.90997207 -0.10910484 -514.86531 0 759600 -514.86531 -514.86531 -0.73115407 -0.17634846 -0.74988655 -1.2672272 -514.86531 0 759700 -514.86531 -514.86531 -0.61506426 -0.15559301 -0.65247901 -1.0371208 -514.86531 0 759800 -514.86531 -514.86531 0.13024161 0.049189544 0.12106172 0.22047357 -514.86531 0 759900 -514.86531 -514.86531 0.00047129606 -0.0024861431 0.0031929651 0.00070706622 -514.86531 0 759932 -514.86531 -514.86531 0.0031741846 0.010130208 -0.0023188558 0.0017112015 -514.86531 0 Loop time of 0.661029 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865202506 -514.865308274 -514.865308274 Force two-norm initial, final = 0.153126 8.46664e-06 Force max component initial, final = 0.142541 8.04112e-06 Final line search alpha, max atom move = 1 8.04112e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56531 | 0.56531 | 0.56531 | 0.0 | 85.52 Neigh | 0.014223 | 0.014223 | 0.014223 | 0.0 | 2.15 Comm | 0.019071 | 0.019071 | 0.019071 | 0.0 | 2.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.10 Other | | 0.0616 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 759932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759932 -514.88591 -514.88591 -170.43713 -46.011807 -33.149276 -432.1503 -514.88591 0 760000 -514.88651 -514.88651 -9.2109216 2.6091931 -5.9581258 -24.283832 -514.88651 0 760100 -514.88653 -514.88653 -0.75781342 -0.89322556 -0.58853153 -0.79168316 -514.88653 0 760200 -514.88653 -514.88653 -0.011946952 -0.0026606522 -0.011683006 -0.021497197 -514.88653 0 760267 -514.88653 -514.88653 0.0029883779 -0.0057573605 0.0017331231 0.012989371 -514.88653 0 Loop time of 0.422213 on 1 procs for 335 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.885906029 -514.886528512 -514.886528512 Force two-norm initial, final = 0.363185 1.1523e-05 Force max component initial, final = 0.343036 1.03107e-05 Final line search alpha, max atom move = 1 1.03107e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33671 | 0.33671 | 0.33671 | 0.0 | 79.75 Neigh | 0.034652 | 0.034652 | 0.034652 | 0.0 | 8.21 Comm | 0.013503 | 0.013503 | 0.013503 | 0.0 | 3.20 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.10 Other | | 0.03688 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760267 -514.92134 -514.92134 -265.94458 -60.241557 -71.349701 -666.24248 -514.92134 0 760300 -514.92271 -514.92271 -15.770043 -6.9770706 -25.059585 -15.273474 -514.92271 0 760400 -514.92284 -514.92284 -0.79196765 2.0944229 -0.20774234 -4.2625835 -514.92284 0 760500 -514.92284 -514.92284 -0.35361433 0.10731707 -2.0718031 0.90364302 -514.92284 0 760600 -514.92284 -514.92284 0.96253551 0.25841467 1.8342536 0.79493823 -514.92284 0 760700 -514.92284 -514.92284 -0.039241722 -0.00023257594 -0.052971627 -0.064520964 -514.92284 0 760800 -514.92284 -514.92284 -0.0014990285 -0.008356739 -0.0041457213 0.0080053747 -514.92284 0 760900 -514.92284 -514.92284 -6.2526616e-05 -0.00053274205 -0.0020227652 0.0023679274 -514.92284 0 761000 -514.92284 -514.92284 0.00079706037 0.0022457535 0.0022777528 -0.0021323252 -514.92284 0 761100 -514.92284 -514.92284 5.9370794e-06 -5.8492206e-07 8.9536749e-06 9.4424855e-06 -514.92284 0 761151 -514.92284 -514.92284 -3.9285749e-09 -6.5629511e-09 -5.8939391e-09 6.7116537e-10 -514.92284 0 Loop time of 1.03742 on 1 procs for 884 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.921343299 -514.922842268 -514.922842268 Force two-norm initial, final = 0.560734 1.50855e-11 Force max component initial, final = 0.528778 5.20768e-12 Final line search alpha, max atom move = 1 5.20768e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88085 | 0.88085 | 0.88085 | 0.0 | 84.91 Neigh | 0.028693 | 0.028693 | 0.028693 | 0.0 | 2.77 Comm | 0.030456 | 0.030456 | 0.030456 | 0.0 | 2.94 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.10 Other | | 0.09625 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 761151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761151 -514.97192 -514.97192 -301.50163 9.0237466 -59.841781 -853.68686 -514.97192 0 761200 -514.97436 -514.97436 46.406444 31.004777 63.478048 44.736507 -514.97436 0 761300 -514.97443 -514.97443 -6.3915039 8.5064956 -28.221035 0.54002788 -514.97443 0 761400 -514.97443 -514.97443 2.466688 0.65699929 2.6470405 4.0960241 -514.97443 0 761500 -514.97443 -514.97443 -0.55768542 -0.035336444 -0.19992025 -1.4377996 -514.97443 0 761600 -514.97443 -514.97443 0.30597436 0.59471127 0.20572209 0.11748971 -514.97443 0 761700 -514.97443 -514.97443 0.40292559 0.43527949 0.47797625 0.29552101 -514.97443 0 761800 -514.97443 -514.97443 0.28030182 0.07969623 0.38606792 0.37514131 -514.97443 0 761900 -514.97443 -514.97443 -0.048824135 -0.13709503 -0.043553728 0.03417636 -514.97443 0 762000 -514.97443 -514.97443 -0.027230053 -0.098759996 0.0054132731 0.011656563 -514.97443 0 762001 -514.97443 -514.97443 0.0021865838 0.0032912886 0.011511289 -0.0082428267 -514.97443 0 Loop time of 1.02687 on 1 procs for 850 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.971924483 -514.974431232 -514.974431232 Force two-norm initial, final = 0.714362 1.9503e-05 Force max component initial, final = 0.677393 9.13186e-06 Final line search alpha, max atom move = 1 9.13186e-06 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8519 | 0.8519 | 0.8519 | 0.0 | 82.96 Neigh | 0.048375 | 0.048375 | 0.048375 | 0.0 | 4.71 Comm | 0.031106 | 0.031106 | 0.031106 | 0.0 | 3.03 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.10 Other | | 0.09425 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762001 -515.03737 -515.03737 -353.19859 59.36404 -72.531178 -1046.4286 -515.03737 0 762100 -515.04122 -515.04122 4.30543 5.3590021 -1.0807598 8.6380477 -515.04122 0 762200 -515.04123 -515.04123 1.4296513 1.0431653 0.42305992 2.8227288 -515.04123 0 762300 -515.04123 -515.04123 1.7360105 2.9259805 0.70880639 1.5732447 -515.04123 0 762400 -515.04123 -515.04123 -0.0054972137 0.0063425088 -0.0076425403 -0.01519161 -515.04123 0 762416 -515.04123 -515.04123 -0.0055756836 0.02815068 -0.060967059 0.016089329 -515.04123 0 Loop time of 0.522548 on 1 procs for 415 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.037372063 -515.041233542 -515.041233542 Force two-norm initial, final = 0.877362 5.49646e-05 Force max component initial, final = 0.830108 4.83502e-05 Final line search alpha, max atom move = 1 4.83502e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42905 | 0.42905 | 0.42905 | 0.0 | 82.11 Neigh | 0.030256 | 0.030256 | 0.030256 | 0.0 | 5.79 Comm | 0.015963 | 0.015963 | 0.015963 | 0.0 | 3.05 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.10 Other | | 0.04669 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 762416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762416 -515.11815 -515.11815 -432.24645 86.305935 -95.963013 -1287.0823 -515.11815 0 762500 -515.12357 -515.12357 -31.796766 -56.46948 -59.055098 20.13428 -515.12357 0 762600 -515.12368 -515.12368 6.1087903 5.8657985 4.2060124 8.2545602 -515.12368 0 762700 -515.12368 -515.12368 -0.017376829 -0.046523585 -0.029585757 0.023978856 -515.12368 0 762800 -515.12368 -515.12368 0.001702527 -0.051246237 0.0038999979 0.05245382 -515.12368 0 762863 -515.12368 -515.12368 -0.00011462897 0.00050857868 -0.00028802188 -0.0005644437 -515.12368 0 Loop time of 0.583178 on 1 procs for 447 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.11815092 -515.123680695 -515.123680695 Force two-norm initial, final = 1.07763 5.40635e-06 Force max component initial, final = 1.02068 1.08063e-06 Final line search alpha, max atom move = 1 1.08063e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4557 | 0.4557 | 0.4557 | 0.0 | 78.14 Neigh | 0.058539 | 0.058539 | 0.058539 | 0.0 | 10.04 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 3.20 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.04968 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 762863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762863 -515.21372 -515.21372 -504.48177 97.00772 -72.350128 -1538.1029 -515.21372 0 762900 -515.22072 -515.22072 39.42865 141.88296 -59.099694 35.502679 -515.22072 0 763000 -515.22117 -515.22117 0.59264525 16.445971 -9.1191889 -5.5488462 -515.22117 0 763100 -515.22121 -515.22121 -0.16122154 1.9101284 -0.46967229 -1.9241207 -515.22121 0 763200 -515.22121 -515.22121 -2.564442 1.3713628 -0.097482447 -8.9672063 -515.22121 0 763300 -515.22121 -515.22121 -0.066816061 -0.043590097 -0.078764332 -0.078093754 -515.22121 0 763400 -515.22121 -515.22121 -0.00023126081 0.00038124862 0.00019743205 -0.0012724631 -515.22121 0 763500 -515.22121 -515.22121 -0.00040478614 -0.0001850829 -0.00060451994 -0.00042475557 -515.22121 0 763600 -515.22121 -515.22121 -9.2303027e-06 -9.7386776e-06 -9.2605485e-06 -8.691682e-06 -515.22121 0 763641 -515.22121 -515.22121 1.2761681e-07 1.2860504e-07 1.5125477e-07 1.0299061e-07 -515.22121 0 Loop time of 0.989175 on 1 procs for 778 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 = -515.213723392 -515.221214053 -515.221214053 Force two-norm initial, final = 1.28152 2.25003e-10 Force max component initial, final = 1.21929 1.19861e-10 Final line search alpha, max atom move = 1 1.19861e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82986 | 0.82986 | 0.82986 | 0.0 | 83.89 Neigh | 0.049811 | 0.049811 | 0.049811 | 0.0 | 5.04 Comm | 0.027719 | 0.027719 | 0.027719 | 0.0 | 2.80 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.09 Other | | 0.08074 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 763641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763641 -515.32279 -515.32279 -569.2932 90.269043 -44.778623 -1753.37 -515.32279 0 763700 -515.33212 -515.33212 -39.76248 -47.337632 -89.06343 17.113622 -515.33212 0 763800 -515.33236 -515.33236 -2.6734612 -0.42328373 -4.1260635 -3.4710364 -515.33236 0 763900 -515.33237 -515.33237 -0.40223141 -0.64923988 0.29264258 -0.85009692 -515.33237 0 764000 -515.33237 -515.33237 0.11427626 0.24667331 -0.010553233 0.10670869 -515.33237 0 764100 -515.33237 -515.33237 0.020931154 0.033193678 0.0032616413 0.026338142 -515.33237 0 764147 -515.33237 -515.33237 -0.0020792444 0.0045111261 -0.0088763587 -0.0018725007 -515.33237 0 Loop time of 0.612103 on 1 procs for 506 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 = -515.322788213 -515.3323706 -515.3323706 Force two-norm initial, final = 1.45642 9.26869e-06 Force max component initial, final = 1.38936 7.03078e-06 Final line search alpha, max atom move = 1 7.03078e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50573 | 0.50573 | 0.50573 | 0.0 | 82.62 Neigh | 0.040042 | 0.040042 | 0.040042 | 0.0 | 6.54 Comm | 0.016225 | 0.016225 | 0.016225 | 0.0 | 2.65 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.08 Other | | 0.0495 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764147 -515.44445 -515.44445 -679.31748 34.501571 -10.516063 -2061.9379 -515.44445 0 764200 -515.45645 -515.45645 -145.70397 23.326321 -277.13197 -183.30625 -515.45645 0 764300 -515.45731 -515.45731 -6.9442377 12.074303 -12.963784 -19.943232 -515.45731 0 764400 -515.45732 -515.45732 1.0225953 0.70152152 -1.9044891 4.2707534 -515.45732 0 764500 -515.45732 -515.45732 0.52706503 -1.902699 2.1696737 1.3142203 -515.45732 0 764600 -515.45732 -515.45732 -0.22639763 0.073249252 -0.64099835 -0.11144378 -515.45732 0 764700 -515.45732 -515.45732 -0.00087502722 0.0012168552 -0.0023704111 -0.0014715257 -515.45732 0 764745 -515.45732 -515.45732 0.00019918075 0.00079410052 -6.2080967e-05 -0.00013447729 -515.45732 0 Loop time of 0.798905 on 1 procs for 598 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 = -515.444448443 -515.457316993 -515.457316993 Force two-norm initial, final = 1.70177 7.27717e-07 Force max component initial, final = 1.63313 6.28507e-07 Final line search alpha, max atom move = 1 6.28507e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64654 | 0.64654 | 0.64654 | 0.0 | 80.93 Neigh | 0.069587 | 0.069587 | 0.069587 | 0.0 | 8.71 Comm | 0.022033 | 0.022033 | 0.022033 | 0.0 | 2.76 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.07 Other | | 0.06007 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764745 -515.58119 -515.58119 -743.27847 -77.085423 -13.113781 -2139.6362 -515.58119 0 764800 -515.595 -515.595 -24.495375 -28.984786 -88.580203 44.078865 -515.595 0 764900 -515.59541 -515.59541 9.7781773 28.793217 -5.7784664 6.3197816 -515.59541 0 765000 -515.59542 -515.59542 -2.1930449 -7.8355233 -5.2139778 6.4703664 -515.59542 0 765100 -515.59542 -515.59542 1.5129619 1.7777544 1.8795958 0.88153542 -515.59542 0 765200 -515.59543 -515.59543 -0.049144239 -0.11449111 -0.051747955 0.018806348 -515.59543 0 765300 -515.59543 -515.59543 -0.011072378 0.0016863989 -0.010915552 -0.02398798 -515.59543 0 765400 -515.59543 -515.59543 -0.0015659236 -0.0023327517 -0.0005545192 -0.0018105 -515.59543 0 765500 -515.59543 -515.59543 -4.3581088e-05 -4.3157559e-05 -4.5693955e-05 -4.189175e-05 -515.59543 0 765600 -515.59543 -515.59543 1.6925842e-09 9.5569755e-09 -1.0675296e-08 6.1960728e-09 -515.59543 0 765681 -515.59543 -515.59543 2.6756569e-08 5.5330472e-08 -3.7398434e-08 6.2337669e-08 -515.59543 0 Loop time of 1.18617 on 1 procs for 936 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 = -515.581191034 -515.595425705 -515.595425705 Force two-norm initial, final = 1.77089 7.24864e-11 Force max component initial, final = 1.69373 4.93523e-11 Final line search alpha, max atom move = 1 4.93523e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99351 | 0.99351 | 0.99351 | 0.0 | 83.76 Neigh | 0.068806 | 0.068806 | 0.068806 | 0.0 | 5.80 Comm | 0.029894 | 0.029894 | 0.029894 | 0.0 | 2.52 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.07 Other | | 0.09289 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 765681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765681 -515.72712 -515.72712 -770.77135 -186.22734 2.613313 -2128.7 -515.72712 0 765700 -515.74007 -515.74007 46.147261 -347.11264 241.28523 244.26919 -515.74007 0 765800 -515.74143 -515.74143 49.234459 79.441047 -2.6508221 70.913153 -515.74143 0 765900 -515.74146 -515.74146 1.3832818 -0.32395796 1.2812936 3.1925098 -515.74146 0 766000 -515.74147 -515.74147 -0.41222182 -1.982865 -0.36577182 1.1119714 -515.74147 0 766100 -515.74147 -515.74147 -0.24260171 -0.43878967 -0.16064727 -0.12836819 -515.74147 0 766200 -515.74147 -515.74147 -0.070018307 -0.13633053 0.060265312 -0.13398971 -515.74147 0 766300 -515.74147 -515.74147 -0.017368216 -0.003443026 -0.024482909 -0.024178712 -515.74147 0 766317 -515.74147 -515.74147 0.014306945 0.0676347 0.0041037366 -0.028817601 -515.74147 0 Loop time of 0.800214 on 1 procs for 636 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 = -515.727123853 -515.741465749 -515.741465749 Force two-norm initial, final = 1.77052 5.90319e-05 Force max component initial, final = 1.6841 5.34716e-05 Final line search alpha, max atom move = 1 5.34716e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62413 | 0.62413 | 0.62413 | 0.0 | 77.99 Neigh | 0.073336 | 0.073336 | 0.073336 | 0.0 | 9.16 Comm | 0.020822 | 0.020822 | 0.020822 | 0.0 | 2.60 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.08 Other | | 0.08118 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 122 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 : 766317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766317 -515.87226 -515.87226 -694.03121 -218.52606 98.282953 -1961.8505 -515.87226 0 766400 -515.88449 -515.88449 35.557153 206.7208 -68.443659 -31.605677 -515.88449 0 766500 -515.88457 -515.88457 -8.3859369 -6.6119591 -11.808025 -6.7378262 -515.88457 0 766600 -515.88457 -515.88457 0.02549104 0.22844157 -0.10708801 -0.044880439 -515.88457 0 766700 -515.88457 -515.88457 -2.581899e-05 0.00018381646 4.3043175e-05 -0.00030431661 -515.88457 0 766800 -515.88457 -515.88457 -3.6565332e-08 -1.7132076e-07 -2.4789202e-07 3.0951679e-07 -515.88457 0 766810 -515.88457 -515.88457 -1.9833846e-05 -1.834851e-05 -2.1475684e-05 -1.9677344e-05 -515.88457 0 Loop time of 0.608658 on 1 procs for 493 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 = -515.872264374 -515.884574465 -515.884574465 Force two-norm initial, final = 1.63991 2.7311e-08 Force max component initial, final = 1.55123 1.69718e-08 Final line search alpha, max atom move = 1 1.69718e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50276 | 0.50276 | 0.50276 | 0.0 | 82.60 Neigh | 0.049347 | 0.049347 | 0.049347 | 0.0 | 8.11 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.50 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.07 Other | | 0.04078 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 766810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766810 -516.00171 -516.00171 -581.37725 -289.38104 206.32554 -1661.0762 -516.00171 0 766900 -516.01055 -516.01055 -3.9376698 18.396764 -43.262387 13.052613 -516.01055 0 767000 -516.01059 -516.01059 1.3789323 0.85454922 1.5151003 1.7671472 -516.01059 0 767100 -516.01059 -516.01059 -0.04131748 -0.83735759 0.56752756 0.14587758 -516.01059 0 767200 -516.01059 -516.01059 -0.31086065 -2.8907428 1.7811001 0.17706071 -516.01059 0 767300 -516.01059 -516.01059 0.0012421853 -0.0015065982 -0.0033389158 0.0085720698 -516.01059 0 767352 -516.01059 -516.01059 -8.2826462e-05 -7.9086538e-06 8.2267941e-05 -0.00032283867 -516.01059 0 Loop time of 0.656698 on 1 procs for 542 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 = -516.001705343 -516.010591482 -516.010591482 Force two-norm initial, final = 1.40959 4.76974e-07 Force max component initial, final = 1.31278 2.55189e-07 Final line search alpha, max atom move = 1 2.55189e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50952 | 0.50952 | 0.50952 | 0.0 | 77.59 Neigh | 0.060349 | 0.060349 | 0.060349 | 0.0 | 9.19 Comm | 0.017755 | 0.017755 | 0.017755 | 0.0 | 2.70 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.08 Other | | 0.06845 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 767352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767352 -516.10113 -516.10113 -430.87939 -380.73773 320.17197 -1232.0724 -516.10113 0 767400 -516.10584 -516.10584 -68.624007 -28.499798 -163.85674 -13.515485 -516.10584 0 767500 -516.10604 -516.10604 -15.281261 -16.460572 -11.535482 -17.847729 -516.10604 0 767600 -516.10604 -516.10604 -0.81872374 -3.2214078 -6.3782152 7.1434519 -516.10604 0 767700 -516.10604 -516.10604 -0.28598536 -1.267999 2.3850265 -1.9749836 -516.10604 0 767784 -516.10604 -516.10604 -0.035156256 0.024859313 -0.055718976 -0.074609106 -516.10604 0 Loop time of 0.489502 on 1 procs for 432 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.101133527 -516.106043264 -516.106043264 Force two-norm initial, final = 1.09855 8.358e-05 Force max component initial, final = 0.973368 5.89514e-05 Final line search alpha, max atom move = 1 5.89514e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39294 | 0.39294 | 0.39294 | 0.0 | 80.27 Neigh | 0.04116 | 0.04116 | 0.04116 | 0.0 | 8.41 Comm | 0.01514 | 0.01514 | 0.01514 | 0.0 | 3.09 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.09 Other | | 0.03976 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 767784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767784 -516.16023 -516.16023 -253.00101 -467.49121 425.73355 -717.24537 -516.16023 0 767800 -516.16162 -516.16162 41.423118 238.50195 -6.3676724 -107.86492 -516.16162 0 767900 -516.16193 -516.16193 28.578019 57.041729 -4.4955707 33.187899 -516.16193 0 768000 -516.16194 -516.16194 0.67515486 2.885353 1.0955747 -1.9554631 -516.16194 0 768100 -516.16194 -516.16194 0.014402409 -0.10004137 -0.03486027 0.17810886 -516.16194 0 768187 -516.16194 -516.16194 -0.019776432 -0.01215093 -0.0033586341 -0.043819731 -516.16194 0 Loop time of 0.433624 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 = -516.160229805 -516.161936005 -516.161936005 Force two-norm initial, final = 0.778854 4.46154e-05 Force max component initial, final = 0.566493 3.46126e-05 Final line search alpha, max atom move = 1 3.46126e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35598 | 0.35598 | 0.35598 | 0.0 | 82.09 Neigh | 0.028158 | 0.028158 | 0.028158 | 0.0 | 6.49 Comm | 0.013268 | 0.013268 | 0.013268 | 0.0 | 3.06 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.09 Other | | 0.03575 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 768187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768187 -516.17654 -516.17654 -69.474957 -523.38348 505.58584 -190.62724 -516.17654 0 768200 -516.17673 -516.17673 -11.670949 -9.9215532 -12.187977 -12.903317 -516.17673 0 768300 -516.17676 -516.17676 0.054135715 -0.44032066 -0.16027602 0.76300382 -516.17676 0 768400 -516.17676 -516.17676 -0.023510352 0.070209198 0.022447461 -0.16318771 -516.17676 0 768500 -516.17676 -516.17676 0.0016528286 0.0015556918 0.0026401483 0.00076264566 -516.17676 0 768600 -516.17676 -516.17676 2.7462697e-06 -0.00010724491 0.00011063554 4.8481733e-06 -516.17676 0 768700 -516.17676 -516.17676 -1.9035501e-08 -1.9482338e-08 -2.45508e-08 -1.3073364e-08 -516.17676 0 768709 -516.17676 -516.17676 -4.6400376e-09 -3.0108927e-09 -4.0522143e-09 -6.857006e-09 -516.17676 0 Loop time of 0.492622 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.176537795 -516.176755799 -516.176755799 Force two-norm initial, final = 0.596218 1.03392e-11 Force max component initial, final = 0.413317 5.4151e-12 Final line search alpha, max atom move = 1 5.4151e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43095 | 0.43095 | 0.43095 | 0.0 | 87.48 Neigh | 0.005621 | 0.005621 | 0.005621 | 0.0 | 1.14 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 2.75 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.10 Other | | 0.04193 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 768709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768709 -516.15623 -516.15623 93.837271 -530.69611 545.80384 266.40409 -516.15623 0 768800 -516.15655 -516.15655 4.4534431 2.8386491 2.2020352 8.319645 -516.15655 0 768900 -516.15655 -516.15655 1.8058086 1.2727093 1.8705467 2.2741699 -516.15655 0 769000 -516.15655 -516.15655 1.7735164 1.1276258 1.8907937 2.3021296 -516.15655 0 769100 -516.15656 -516.15656 0.745118 0.55460572 0.704872 0.97587628 -516.15656 0 769200 -516.15656 -516.15656 -0.003423212 0.00075765542 -0.01822154 0.0071942486 -516.15656 0 769300 -516.15656 -516.15656 0.00013460595 0.0004348506 -0.0004092668 0.00037823406 -516.15656 0 769400 -516.15656 -516.15656 3.0543625e-05 2.3804475e-05 1.1376325e-05 5.6450073e-05 -516.15656 0 769497 -516.15656 -516.15656 2.6296067e-08 1.7930144e-08 5.0534712e-08 1.0423345e-08 -516.15656 0 Loop time of 0.80281 on 1 procs for 788 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.156226672 -516.156555191 -516.156555191 Force two-norm initial, final = 0.640893 5.70059e-11 Force max component initial, final = 0.431005 3.98979e-11 Final line search alpha, max atom move = 1 3.98979e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70218 | 0.70218 | 0.70218 | 0.0 | 87.47 Neigh | 0.0061922 | 0.0061922 | 0.0061922 | 0.0 | 0.77 Comm | 0.022074 | 0.022074 | 0.022074 | 0.0 | 2.75 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.09 Other | | 0.07145 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 769497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769497 -516.11101 -516.11101 218.45962 -485.31625 543.09378 597.60134 -516.11101 0 769500 -516.11122 -516.11122 145.34885 -21.862514 31.898265 426.0108 -516.11122 0 769600 -516.11216 -516.11216 -0.46629181 -0.74143916 -1.2349397 0.57750341 -516.11216 0 769700 -516.11216 -516.11216 1.6224707 3.1113588 2.1680828 -0.41202935 -516.11216 0 769800 -516.11216 -516.11216 0.24334655 0.32436584 0.42117821 -0.015504389 -516.11216 0 769900 -516.11216 -516.11216 -0.061438216 -0.14631457 -0.0062580678 -0.031742015 -516.11216 0 770000 -516.11216 -516.11216 -9.1723304e-05 -0.00055897181 -0.00074947257 0.0010332745 -516.11216 0 770100 -516.11216 -516.11216 0.00015778984 0.0001672759 0.00018924213 0.00011685148 -516.11216 0 770200 -516.11216 -516.11216 8.8200638e-08 1.087071e-06 -9.5209095e-07 1.2962183e-07 -516.11216 0 770286 -516.11216 -516.11216 5.6368557e-09 8.2566499e-09 1.5850812e-08 -7.1968944e-09 -516.11216 0 Loop time of 0.971437 on 1 procs for 789 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 = -516.111007167 -516.112164086 -516.112164086 Force two-norm initial, final = 0.76078 3.60479e-11 Force max component initial, final = 0.471932 1.25166e-11 Final line search alpha, max atom move = 1 1.25166e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81777 | 0.81777 | 0.81777 | 0.0 | 84.18 Neigh | 0.043377 | 0.043377 | 0.043377 | 0.0 | 4.47 Comm | 0.026572 | 0.026572 | 0.026572 | 0.0 | 2.74 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.09 Other | | 0.08263 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 770286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770286 -516.05374 -516.05374 298.28718 -393.7552 503.70107 784.91565 -516.05374 0 770300 -516.05529 -516.05529 317.53341 408.26015 279.65761 264.68246 -516.05529 0 770400 -516.05559 -516.05559 -0.41897735 -1.2358442 -2.9239248 2.902837 -516.05559 0 770500 -516.0556 -516.0556 1.4400068 0.57500605 0.5010547 3.2439597 -516.0556 0 770600 -516.0556 -516.0556 0.090430231 -0.15326339 -0.36361525 0.78816934 -516.0556 0 770700 -516.0556 -516.0556 0.10503544 0.140671 0.13561405 0.038821291 -516.0556 0 770800 -516.0556 -516.0556 -0.0041004509 -0.011179032 -0.0037383821 0.002616061 -516.0556 0 770900 -516.0556 -516.0556 0.0001063316 0.00016618766 7.9335452e-05 7.3471678e-05 -516.0556 0 771000 -516.0556 -516.0556 3.6519563e-05 -1.9577393e-05 2.7225086e-05 0.000101911 -516.0556 0 771062 -516.0556 -516.0556 2.8120684e-07 6.2208714e-07 1.1991281e-07 1.0162058e-07 -516.0556 0 Loop time of 0.902776 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.053738636 -516.055595632 -516.055595632 Force two-norm initial, final = 0.825697 5.12648e-10 Force max component initial, final = 0.619932 4.91515e-10 Final line search alpha, max atom move = 1 4.91515e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76889 | 0.76889 | 0.76889 | 0.0 | 85.17 Neigh | 0.024201 | 0.024201 | 0.024201 | 0.0 | 2.68 Comm | 0.026274 | 0.026274 | 0.026274 | 0.0 | 2.91 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.10 Other | | 0.08235 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 771062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771062 -515.99546 -515.99546 338.65125 -266.00746 439.2322 842.72899 -515.99546 0 771100 -515.99744 -515.99744 103.46716 150.24186 90.239602 69.920007 -515.99744 0 771200 -515.99752 -515.99752 0.84986442 -9.9343903 -3.1466528 15.630636 -515.99752 0 771300 -515.99752 -515.99752 1.6900098 1.1594791 0.83656301 3.0739874 -515.99752 0 771351 -515.99752 -515.99752 -0.049465828 -0.060907264 -0.0024638405 -0.085026378 -515.99752 0 Loop time of 0.371999 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.995460334 -515.997518527 -515.997518527 Force two-norm initial, final = 0.809296 0.000116221 Force max component initial, final = 0.665706 6.71623e-05 Final line search alpha, max atom move = 1 6.71623e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2912 | 0.2912 | 0.2912 | 0.0 | 78.28 Neigh | 0.036271 | 0.036271 | 0.036271 | 0.0 | 9.75 Comm | 0.012113 | 0.012113 | 0.012113 | 0.0 | 3.26 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.09 Other | | 0.03201 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 771351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771351 -515.94447 -515.94447 350.84372 -109.95971 361.14366 801.34722 -515.94447 0 771400 -515.9462 -515.9462 14.599497 40.560345 -22.804197 26.042343 -515.9462 0 771500 -515.94627 -515.94627 -0.44563273 -0.26856667 -0.11370308 -0.95462846 -515.94627 0 771600 -515.94627 -515.94627 0.076258992 0.081326529 0.10903019 0.038420256 -515.94627 0 771697 -515.94627 -515.94627 0.047792866 0.052045221 0.04943546 0.041897917 -515.94627 0 Loop time of 0.438568 on 1 procs for 346 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.944467217 -515.946270419 -515.946270419 Force two-norm initial, final = 0.728328 6.63463e-05 Force max component initial, final = 0.633141 4.11317e-05 Final line search alpha, max atom move = 1 4.11317e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35794 | 0.35794 | 0.35794 | 0.0 | 81.62 Neigh | 0.026612 | 0.026612 | 0.026612 | 0.0 | 6.07 Comm | 0.013675 | 0.013675 | 0.013675 | 0.0 | 3.12 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.10 Other | | 0.03983 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 771697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771697 -515.90657 -515.90657 332.52888 37.340356 274.79096 685.45533 -515.90657 0 771700 -515.90679 -515.90679 483.79388 404.73987 225.61207 821.02971 -515.90679 0 771800 -515.90784 -515.90784 0.86539784 0.62873497 0.43279054 1.534668 -515.90784 0 771900 -515.90784 -515.90784 -1.8529148 -2.4936086 -0.31308262 -2.7520533 -515.90784 0 772000 -515.90784 -515.90784 -0.00693238 -0.054267288 -0.033908532 0.06737868 -515.90784 0 772100 -515.90784 -515.90784 -0.00081221383 -0.0032251329 0.0038551895 -0.0030666981 -515.90784 0 772200 -515.90784 -515.90784 -7.4123383e-07 7.2438879e-06 -2.4590872e-06 -7.0085022e-06 -515.90784 0 772276 -515.90784 -515.90784 -5.1238378e-09 -1.2536624e-08 -4.785185e-09 1.9502961e-09 -515.90784 0 Loop time of 0.677226 on 1 procs for 579 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.906571926 -515.907840122 -515.907840122 Force two-norm initial, final = 0.607392 3.97886e-11 Force max component initial, final = 0.541688 9.90912e-12 Final line search alpha, max atom move = 1 9.90912e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57238 | 0.57238 | 0.57238 | 0.0 | 84.52 Neigh | 0.022526 | 0.022526 | 0.022526 | 0.0 | 3.33 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 2.94 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.06154 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 772276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772276 -515.88247 -515.88247 172.36918 -100.9293 161.88542 456.15142 -515.88247 0 772300 -515.88293 -515.88293 7.5625875 47.572079 25.863983 -50.748299 -515.88293 0 772400 -515.88298 -515.88298 0.90667109 0.52519241 0.0066230036 2.1881979 -515.88298 0 772500 -515.88298 -515.88298 -0.17223301 0.53785125 -0.56484815 -0.48970213 -515.88298 0 772587 -515.88298 -515.88298 0.046769188 -0.014580694 0.032213352 0.12267491 -515.88298 0 Loop time of 0.359321 on 1 procs for 311 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882469805 -515.88297916 -515.88297916 Force two-norm initial, final = 0.40346 0.00010497 Force max component initial, final = 0.36055 9.6961e-05 Final line search alpha, max atom move = 1 9.6961e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29845 | 0.29845 | 0.29845 | 0.0 | 83.06 Neigh | 0.017904 | 0.017904 | 0.017904 | 0.0 | 4.98 Comm | 0.010891 | 0.010891 | 0.010891 | 0.0 | 3.03 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.09 Other | | 0.03168 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 772587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772587 -515.86995 -515.86995 91.81585 -54.820834 70.466265 259.80212 -515.86995 0 772600 -515.87005 -515.87005 17.016028 -5.6186543 36.281785 20.384954 -515.87005 0 772700 -515.87008 -515.87008 0.44781084 0.49328471 0.46127466 0.38887317 -515.87008 0 772800 -515.87008 -515.87008 0.084002095 0.12729718 0.20962592 -0.084916815 -515.87008 0 772845 -515.87008 -515.87008 -0.0074813068 -0.0052022567 -0.0093515971 -0.0078900666 -515.87008 0 Loop time of 0.305787 on 1 procs for 258 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869951125 -515.870080923 -515.870080923 Force two-norm initial, final = 0.221676 1.09132e-05 Force max component initial, final = 0.205374 7.39287e-06 Final line search alpha, max atom move = 1 7.39287e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2564 | 0.2564 | 0.2564 | 0.0 | 83.85 Neigh | 0.011789 | 0.011789 | 0.011789 | 0.0 | 3.86 Comm | 0.0091314 | 0.0091314 | 0.0091314 | 0.0 | 2.99 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.10 Other | | 0.02808 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 772845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772845 -515.86955 -515.86955 34.442385 43.084807 -14.048718 74.291067 -515.86955 0 772900 -515.86956 -515.86956 0.7015727 -0.49678 5.7895779 -3.1880798 -515.86956 0 773000 -515.86956 -515.86956 0.070745363 0.3517544 0.10878891 -0.24830722 -515.86956 0 773100 -515.86956 -515.86956 0.0019522634 -0.0058440899 0.0049192308 0.0067816493 -515.86956 0 773198 -515.86956 -515.86956 -5.9480395e-05 -0.0035779886 0.0008698905 0.0025296569 -515.86956 0 Loop time of 0.400826 on 1 procs for 353 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869550879 -515.869559952 -515.869559952 Force two-norm initial, final = 0.0701937 3.57346e-06 Force max component initial, final = 0.0587304 2.82858e-06 Final line search alpha, max atom move = 1 2.82858e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35026 | 0.35026 | 0.35026 | 0.0 | 87.38 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.19 Comm | 0.011156 | 0.011156 | 0.011156 | 0.0 | 2.78 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.10 Other | | 0.03818 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 773198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773198 -515.88087 -515.88087 -18.360786 139.54365 -95.338796 -99.287208 -515.88087 0 773200 -515.88088 -515.88088 -72.783361 -109.634 -47.145917 -61.570163 -515.88088 0 773300 -515.88099 -515.88099 0.53935279 1.6610629 1.235992 -1.2789966 -515.88099 0 773400 -515.88099 -515.88099 0.022444618 0.056140681 0.058183205 -0.046990033 -515.88099 0 773428 -515.88099 -515.88099 0.0086737534 -0.019585569 0.0081028571 0.037503972 -515.88099 0 Loop time of 0.266443 on 1 procs for 230 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880868566 -515.880989837 -515.880989837 Force two-norm initial, final = 0.166597 3.55546e-05 Force max component initial, final = 0.110318 2.96497e-05 Final line search alpha, max atom move = 1 2.96497e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22942 | 0.22942 | 0.22942 | 0.0 | 86.11 Neigh | 0.0038536 | 0.0038536 | 0.0038536 | 0.0 | 1.45 Comm | 0.0076416 | 0.0076416 | 0.0076416 | 0.0 | 2.87 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.09 Other | | 0.02522 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 773428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773428 -515.90428 -515.90428 -172.60757 -10.968802 -194.66694 -312.18697 -515.90428 0 773500 -515.90484 -515.90484 -4.5529674 -2.6022259 -10.081671 -0.97500537 -515.90484 0 773600 -515.90485 -515.90485 1.1514904 1.5790655 0.89741972 0.97798581 -515.90485 0 773700 -515.90485 -515.90485 -0.25929594 -0.42789866 -1.0760549 0.72606569 -515.90485 0 773800 -515.90485 -515.90485 0.0077305413 -0.011214727 0.036061626 -0.0016552753 -515.90485 0 773900 -515.90485 -515.90485 -0.028879434 -0.045034043 -0.034224091 -0.0073801681 -515.90485 0 773915 -515.90485 -515.90485 0.0024199438 -0.090601484 -0.0094050037 0.10726632 -515.90485 0 Loop time of 0.578483 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904281653 -515.904847261 -515.904847261 Force two-norm initial, final = 0.315613 0.000114779 Force max component initial, final = 0.246799 8.47972e-05 Final line search alpha, max atom move = 1 8.47972e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48558 | 0.48558 | 0.48558 | 0.0 | 83.94 Neigh | 0.021312 | 0.021312 | 0.021312 | 0.0 | 3.68 Comm | 0.017247 | 0.017247 | 0.017247 | 0.0 | 2.98 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.10 Other | | 0.05366 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 773915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773915 -515.94112 -515.94112 -217.74343 53.457451 -273.95909 -432.72866 -515.94112 0 774000 -515.94211 -515.94211 16.859188 2.2006223 10.554648 37.822295 -515.94211 0 774100 -515.94213 -515.94213 0.21489029 0.34968988 -1.2711442 1.5661252 -515.94213 0 774200 -515.94213 -515.94213 -0.92648212 -1.0805617 -1.0945611 -0.60432353 -515.94213 0 774300 -515.94213 -515.94213 -0.031889582 0.047433634 -0.098438253 -0.044664126 -515.94213 0 774400 -515.94213 -515.94213 -0.00012441509 -0.00015901937 -0.00015314875 -6.1077148e-05 -515.94213 0 774500 -515.94213 -515.94213 -4.4131049e-09 9.7432957e-09 3.9342278e-08 -6.2324888e-08 -515.94213 0 774573 -515.94213 -515.94213 2.3662746e-08 -2.4546593e-08 3.4562535e-08 6.0972297e-08 -515.94213 0 Loop time of 0.794796 on 1 procs for 658 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.941116768 -515.942126097 -515.942126097 Force two-norm initial, final = 0.437395 6.41644e-11 Force max component initial, final = 0.342053 4.81954e-11 Final line search alpha, max atom move = 1 4.81954e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65164 | 0.65164 | 0.65164 | 0.0 | 81.99 Neigh | 0.044467 | 0.044467 | 0.044467 | 0.0 | 5.59 Comm | 0.024899 | 0.024899 | 0.024899 | 0.0 | 3.13 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.10 Other | | 0.0729 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 774573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774573 -515.98686 -515.98686 -199.3285 210.9535 -338.46869 -470.47031 -515.98686 0 774600 -515.98803 -515.98803 -31.653865 -63.007927 -21.449538 -10.504131 -515.98803 0 774700 -515.98814 -515.98814 0.74208181 12.69232 -9.1470005 -1.3190742 -515.98814 0 774800 -515.98814 -515.98814 0.72804895 1.0019814 0.70923117 0.47293426 -515.98814 0 774900 -515.98814 -515.98814 0.16329467 0.11783665 0.2680874 0.10395996 -515.98814 0 775000 -515.98814 -515.98814 -0.0078911075 -0.010956112 0.008977921 -0.021695131 -515.98814 0 775100 -515.98814 -515.98814 -0.0026416209 -0.0021688489 -0.0025829731 -0.0031730408 -515.98814 0 775200 -515.98814 -515.98814 5.2896826e-07 -1.0066941e-05 -3.4505316e-06 1.5104377e-05 -515.98814 0 775254 -515.98814 -515.98814 9.9096899e-07 3.3216783e-06 4.5219608e-07 -8.0096739e-07 -515.98814 0 Loop time of 0.774187 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 = -515.986859787 -515.988140681 -515.988140681 Force two-norm initial, final = 0.518246 4.12186e-09 Force max component initial, final = 0.371832 2.62459e-09 Final line search alpha, max atom move = 1 2.62459e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65089 | 0.65089 | 0.65089 | 0.0 | 84.07 Neigh | 0.029884 | 0.029884 | 0.029884 | 0.0 | 3.86 Comm | 0.022906 | 0.022906 | 0.022906 | 0.0 | 2.96 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.06964 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775254 -516.03477 -516.03477 -164.70844 347.05222 -399.79123 -441.38631 -516.03477 0 775300 -516.03596 -516.03596 -14.04933 -6.4945913 -33.009962 -2.643438 -516.03596 0 775400 -516.036 -516.036 -0.083291661 1.3816517 -3.6557321 2.0242054 -516.036 0 775500 -516.036 -516.036 1.9617967 2.6065828 2.9031429 0.37566444 -516.036 0 775600 -516.036 -516.036 0.31863635 -0.2283726 0.94243747 0.24184417 -516.036 0 775700 -516.036 -516.036 -0.010333812 -0.062076858 0.023544531 0.0075308909 -516.036 0 775752 -516.036 -516.036 0.00753728 0.0051425625 0.014103643 0.0033656339 -516.036 0 Loop time of 0.581868 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.034769572 -516.035999459 -516.035999459 Force two-norm initial, final = 0.571088 1.23366e-05 Force max component initial, final = 0.348794 1.11451e-05 Final line search alpha, max atom move = 1 1.11451e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48689 | 0.48689 | 0.48689 | 0.0 | 83.68 Neigh | 0.023761 | 0.023761 | 0.023761 | 0.0 | 4.08 Comm | 0.017391 | 0.017391 | 0.017391 | 0.0 | 2.99 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.05315 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 775752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775752 -516.07595 -516.07595 -83.764848 459.70915 -435.98588 -275.01781 -516.07595 0 775800 -516.07669 -516.07669 -5.8472596 -5.5183439 -16.03044 4.0070054 -516.07669 0 775900 -516.0767 -516.0767 -4.1852462 -3.5039135 -4.8643908 -4.1874343 -516.0767 0 776000 -516.0767 -516.0767 -2.653405 -2.2661436 -1.5208224 -4.1732491 -516.0767 0 776100 -516.0767 -516.0767 -1.2574675 -0.85003373 -0.87712768 -2.0452411 -516.0767 0 776200 -516.0767 -516.0767 -0.19448341 -0.29399296 -0.10988543 -0.17957184 -516.0767 0 776300 -516.0767 -516.0767 -0.0010476186 -0.0018686523 -0.0028941734 0.00161997 -516.0767 0 776400 -516.0767 -516.0767 7.4558886e-05 4.9295154e-05 0.00010063039 7.3751116e-05 -516.0767 0 776426 -516.0767 -516.0767 -4.7528212e-07 -2.999638e-05 4.2300229e-07 2.8147531e-05 -516.0767 0 Loop time of 0.751892 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 = -516.075946778 -516.076703641 -516.076703641 Force two-norm initial, final = 0.562646 3.26056e-08 Force max component initial, final = 0.363227 2.36936e-08 Final line search alpha, max atom move = 1 2.36936e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64623 | 0.64623 | 0.64623 | 0.0 | 85.95 Neigh | 0.013608 | 0.013608 | 0.013608 | 0.0 | 1.81 Comm | 0.021655 | 0.021655 | 0.021655 | 0.0 | 2.88 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.09 Other | | 0.06954 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 776426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776426 -516.09986 -516.09986 2.2913869 520.08889 -455.23617 -57.978563 -516.09986 0 776500 -516.10011 -516.10011 -3.1287438 -2.945011 -1.5886461 -4.8525743 -516.10011 0 776600 -516.10012 -516.10012 -0.047467452 -0.96079855 0.39174442 0.42665177 -516.10012 0 776700 -516.10012 -516.10012 -0.38488496 -1.1265372 0.20936525 -0.23748295 -516.10012 0 776800 -516.10012 -516.10012 -0.11701909 -0.11143567 -0.14596432 -0.093657297 -516.10012 0 776900 -516.10012 -516.10012 0.0080145438 0.043153144 -0.010348224 -0.0087612882 -516.10012 0 777000 -516.10012 -516.10012 -2.4308772e-06 1.043589e-05 -4.9474134e-06 -1.2781108e-05 -516.10012 0 777068 -516.10012 -516.10012 2.3360669e-06 -9.8138281e-06 8.7014921e-06 8.1205368e-06 -516.10012 0 Loop time of 0.67828 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.099863871 -516.100115754 -516.100115754 Force two-norm initial, final = 0.552782 1.23241e-08 Force max component initial, final = 0.410905 7.75152e-09 Final line search alpha, max atom move = 1 7.75152e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59105 | 0.59105 | 0.59105 | 0.0 | 87.14 Neigh | 0.0045836 | 0.0045836 | 0.0045836 | 0.0 | 0.68 Comm | 0.019247 | 0.019247 | 0.019247 | 0.0 | 2.84 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.09 Other | | 0.06263 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 777068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777068 -516.09659 -516.09659 -8.9040555 457.26983 -469.61803 -14.363962 -516.09659 0 777100 -516.09668 -516.09668 0.17179567 -0.54119917 0.2696882 0.78689798 -516.09668 0 777200 -516.09668 -516.09668 0.10801536 0.09336459 -0.10556481 0.3362463 -516.09668 0 777225 -516.09668 -516.09668 -0.019591417 -0.062751999 -0.033808371 0.03778612 -516.09668 0 Loop time of 0.176272 on 1 procs for 157 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.096594641 -516.096682824 -516.096682824 Force two-norm initial, final = 0.518094 7.93835e-05 Force max component initial, final = 0.371026 4.9566e-05 Final line search alpha, max atom move = 1 4.9566e-05 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15301 | 0.15301 | 0.15301 | 0.0 | 86.80 Neigh | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.69 Comm | 0.0050635 | 0.0050635 | 0.0050635 | 0.0 | 2.87 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.10 Other | | 0.01677 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 777225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777225 -516.05831 -516.05831 46.118779 377.96205 -450.50524 210.89953 -516.05831 0 777300 -516.05889 -516.05889 7.4804283 5.007633 17.864055 -0.4304035 -516.05889 0 777400 -516.05889 -516.05889 1.1660752 1.6247607 -0.51826738 2.3917321 -516.05889 0 777500 -516.05889 -516.05889 0.013100368 -0.064597268 0.11469897 -0.010800599 -516.05889 0 777600 -516.05889 -516.05889 0.00014019102 0.00015049496 0.0001422501 0.000127828 -516.05889 0 777700 -516.05889 -516.05889 -8.141009e-07 -1.445284e-06 -6.9825421e-08 -9.2719329e-07 -516.05889 0 777775 -516.05889 -516.05889 -7.5798159e-10 2.3088738e-08 -2.3308426e-08 -2.0542569e-09 -516.05889 0 Loop time of 0.614559 on 1 procs for 550 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.058312454 -516.058892121 -516.058892121 Force two-norm initial, final = 0.509354 3.40957e-11 Force max component initial, final = 0.355924 1.84197e-11 Final line search alpha, max atom move = 1 1.84197e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52635 | 0.52635 | 0.52635 | 0.0 | 85.65 Neigh | 0.012108 | 0.012108 | 0.012108 | 0.0 | 1.97 Comm | 0.017924 | 0.017924 | 0.017924 | 0.0 | 2.92 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.11 Other | | 0.05742 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 777775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777775 -515.9816 -515.9816 255.94232 341.8862 -373.88883 799.8296 -515.9816 0 777800 -515.98435 -515.98435 58.250465 171.37303 -43.983745 47.36211 -515.98435 0 777900 -515.9846 -515.9846 -0.046672562 4.9335634 -8.5987353 3.5251542 -515.9846 0 778000 -515.9846 -515.9846 -1.4614189 -3.4609908 -0.31536123 -0.6079048 -515.9846 0 778100 -515.9846 -515.9846 -0.18001434 0.48651468 -0.29672876 -0.72982894 -515.9846 0 778200 -515.9846 -515.9846 0.15375949 0.019771359 0.23546986 0.20603727 -515.9846 0 778213 -515.9846 -515.9846 -0.015070368 -0.15595005 0.070057519 0.040681424 -515.9846 0 Loop time of 0.523557 on 1 procs for 438 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98159944 -515.984598349 -515.984598349 Force two-norm initial, final = 0.796589 0.000140496 Force max component initial, final = 0.631936 0.000123228 Final line search alpha, max atom move = 1 0.000123228 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41736 | 0.41736 | 0.41736 | 0.0 | 79.72 Neigh | 0.043841 | 0.043841 | 0.043841 | 0.0 | 8.37 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 3.20 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.04501 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 778213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778213 -515.8724 -515.8724 447.15342 270.00802 -272.50116 1343.9534 -515.8724 0 778300 -515.87915 -515.87915 -1.6358077 -14.264013 10.490113 -1.1335233 -515.87915 0 778400 -515.8792 -515.8792 2.0112458 1.819205 0.22351736 3.991015 -515.8792 0 778500 -515.8792 -515.8792 -0.23285506 0.0028289168 -0.13646465 -0.56492945 -515.8792 0 778600 -515.8792 -515.8792 -0.0001273713 -5.7453955e-05 -5.2098913e-05 -0.00027256103 -515.8792 0 778700 -515.8792 -515.8792 5.6688725e-07 1.8637757e-06 2.2434165e-06 -2.4065305e-06 -515.8792 0 778797 -515.8792 -515.8792 -1.845196e-09 -1.0327449e-08 8.8223025e-09 -4.0304416e-09 -515.8792 0 Loop time of 0.653903 on 1 procs for 584 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.872403098 -515.879199169 -515.879199169 Force two-norm initial, final = 1.17801 2.31802e-11 Force max component initial, final = 1.06204 8.16379e-12 Final line search alpha, max atom move = 1 8.16379e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54568 | 0.54568 | 0.54568 | 0.0 | 83.45 Neigh | 0.027825 | 0.027825 | 0.027825 | 0.0 | 4.26 Comm | 0.01972 | 0.01972 | 0.01972 | 0.0 | 3.02 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.09 Other | | 0.05996 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 778797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778797 -515.74276 -515.74276 583.88587 191.70407 -175.51908 1735.4726 -515.74276 0 778800 -515.74564 -515.74564 1131.6522 1.7803636 382.75642 3010.4197 -515.74564 0 778900 -515.75301 -515.75301 24.214873 29.333177 23.262006 20.049438 -515.75301 0 779000 -515.75303 -515.75303 0.41157558 0.47542183 -0.34034239 1.0996473 -515.75303 0 779100 -515.75303 -515.75303 -0.40796517 -0.15408398 -0.98025461 -0.08955691 -515.75303 0 779200 -515.75303 -515.75303 0.0082499574 0.040833651 -0.002606049 -0.01347773 -515.75303 0 779300 -515.75303 -515.75303 0.010167665 0.014806683 -0.039358791 0.055055101 -515.75303 0 779400 -515.75303 -515.75303 0.00076725547 0.0030435268 -0.00061302866 -0.00012873176 -515.75303 0 779451 -515.75303 -515.75303 -0.00091872469 -0.00058770958 -0.0029884897 0.00082002524 -515.75303 0 Loop time of 0.801201 on 1 procs for 654 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.742764582 -515.753033752 -515.753033752 Force two-norm initial, final = 1.47773 2.52645e-06 Force max component initial, final = 1.37186 2.36341e-06 Final line search alpha, max atom move = 1 2.36341e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66275 | 0.66275 | 0.66275 | 0.0 | 82.72 Neigh | 0.040485 | 0.040485 | 0.040485 | 0.0 | 5.05 Comm | 0.02404 | 0.02404 | 0.02404 | 0.0 | 3.00 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.09 Other | | 0.07303 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 779451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779451 -515.6057 -515.6057 685.95328 133.34577 -75.022956 1999.537 -515.6057 0 779500 -515.61813 -515.61813 -6.6454892 -19.879292 -16.783594 16.726418 -515.61813 0 779600 -515.61853 -515.61853 -2.4620533 1.6480336 -4.1510913 -4.8831021 -515.61853 0 779700 -515.61853 -515.61853 -0.41419483 -1.643098 0.47663894 -0.076125417 -515.61853 0 779800 -515.61853 -515.61853 -0.51432884 -1.004288 0.31044965 -0.84914819 -515.61853 0 779900 -515.61853 -515.61853 0.0029698299 -0.096370296 0.0015668552 0.10371293 -515.61853 0 779946 -515.61853 -515.61853 0.029187675 0.02642835 0.048505144 0.012629531 -515.61853 0 Loop time of 0.61049 on 1 procs for 495 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.605699218 -515.618531612 -515.618531612 Force two-norm initial, final = 1.68438 4.98785e-05 Force max component initial, final = 1.58122 3.83759e-05 Final line search alpha, max atom move = 1 3.83759e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49052 | 0.49052 | 0.49052 | 0.0 | 80.35 Neigh | 0.045631 | 0.045631 | 0.045631 | 0.0 | 7.47 Comm | 0.019306 | 0.019306 | 0.019306 | 0.0 | 3.16 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.09 Other | | 0.05436 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 779946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779946 -515.47309 -515.47309 704.98527 50.61701 -18.950527 2083.2893 -515.47309 0 780000 -515.48586 -515.48586 18.65956 28.795046 29.01914 -1.835506 -515.48586 0 780100 -515.48646 -515.48646 -10.052853 -13.94747 -5.458662 -10.752426 -515.48646 0 780200 -515.48647 -515.48647 -1.7187392 -4.350373 -0.85035906 0.044514403 -515.48647 0 780300 -515.48647 -515.48647 -0.15921592 -0.17408535 -0.15754625 -0.14601616 -515.48647 0 780400 -515.48647 -515.48647 -0.075029253 -0.050973591 -0.1406496 -0.033464571 -515.48647 0 780434 -515.48647 -515.48647 -0.0035870553 -0.030669967 0.014106456 0.0058023454 -515.48647 0 Loop time of 0.601129 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.47309172 -515.486466275 -515.486466275 Force two-norm initial, final = 1.74694 2.77095e-05 Force max component initial, final = 1.64824 2.42805e-05 Final line search alpha, max atom move = 1 2.42805e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4818 | 0.4818 | 0.4818 | 0.0 | 80.15 Neigh | 0.046721 | 0.046721 | 0.046721 | 0.0 | 7.77 Comm | 0.01894 | 0.01894 | 0.01894 | 0.0 | 3.15 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.09 Other | | 0.05301 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 780434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780434 -515.35005 -515.35005 642.70802 -74.5381 -10.820579 2013.4827 -515.35005 0 780500 -515.36206 -515.36206 -11.875205 -18.933441 -10.372128 -6.3200462 -515.36206 0 780600 -515.36222 -515.36222 0.64211978 2.1406748 -3.7617816 3.5474661 -515.36222 0 780700 -515.36222 -515.36222 -0.1089813 -0.028813152 0.029843887 -0.32797464 -515.36222 0 780800 -515.36222 -515.36222 0.25488898 0.15817243 0.30234426 0.30415026 -515.36222 0 780900 -515.36222 -515.36222 0.035333039 0.037076869 0.027421335 0.041500914 -515.36222 0 780904 -515.36222 -515.36222 0.047765156 0.048035283 0.024472025 0.07078816 -515.36222 0 Loop time of 0.537641 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350046361 -515.36221944 -515.36221944 Force two-norm initial, final = 1.68638 8.74134e-05 Force max component initial, final = 1.59381 5.60274e-05 Final line search alpha, max atom move = 1 5.60274e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43181 | 0.43181 | 0.43181 | 0.0 | 80.32 Neigh | 0.042192 | 0.042192 | 0.042192 | 0.0 | 7.85 Comm | 0.017136 | 0.017136 | 0.017136 | 0.0 | 3.19 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.04592 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 780904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780904 -515.23789 -515.23789 579.25935 -141.56608 6.4050511 1872.9391 -515.23789 0 781000 -515.24824 -515.24824 22.631411 22.064145 15.822882 30.007204 -515.24824 0 781100 -515.24828 -515.24828 3.3950624 3.1669178 4.0587275 2.9595419 -515.24828 0 781200 -515.24828 -515.24828 -1.3867816 -0.35746945 -3.9394161 0.13654074 -515.24828 0 781300 -515.24828 -515.24828 -0.42448839 -0.55026585 -0.29186117 -0.43133815 -515.24828 0 781400 -515.24828 -515.24828 -0.00773548 -0.011581744 0.0098939231 -0.021518619 -515.24828 0 781451 -515.24828 -515.24828 0.013887841 0.019749401 0.011454587 0.010459535 -515.24828 0 Loop time of 0.642649 on 1 procs for 547 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.237885337 -515.248284065 -515.248284065 Force two-norm initial, final = 1.56989 1.99554e-05 Force max component initial, final = 1.48326 1.56496e-05 Final line search alpha, max atom move = 1 1.56496e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49659 | 0.49659 | 0.49659 | 0.0 | 77.27 Neigh | 0.07199 | 0.07199 | 0.07199 | 0.0 | 11.20 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 3.31 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.09 Other | | 0.05212 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781451 -515.2581 -515.2581 -22.058522 -0.7418654 57.154344 -122.58805 -515.2581 0 781500 -515.25815 -515.25815 3.2508363 2.2726001 7.6997445 -0.21983559 -515.25815 0 781600 -515.25816 -515.25816 -1.4407095 -0.43367258 -4.1812552 0.29279918 -515.25816 0 781700 -515.25816 -515.25816 -0.18836031 -0.59350777 -0.02792603 0.05635288 -515.25816 0 781800 -515.25816 -515.25816 -0.060021406 -0.035309669 0.034292992 -0.17904754 -515.25816 0 781900 -515.25816 -515.25816 -0.0012802894 -0.0011388627 -0.00026604208 -0.0024359635 -515.25816 0 781936 -515.25816 -515.25816 -0.0018189604 -0.0025727674 -0.0022043545 -0.00067975929 -515.25816 0 Loop time of 0.878994 on 1 procs for 485 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 = -515.258103182 -515.258155598 -515.258155598 Force two-norm initial, final = 0.112356 2.95615e-06 Force max component initial, final = 0.0971256 2.03834e-06 Final line search alpha, max atom move = 1 2.03834e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76422 | 0.76422 | 0.76422 | 0.0 | 86.94 Neigh | 0.010258 | 0.010258 | 0.010258 | 0.0 | 1.17 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 1.83 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.07 Other | | 0.08765 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 781936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781936 -515.14933 -515.14933 532.11899 -134.83306 44.739468 1686.4506 -515.14933 0 782000 -515.15752 -515.15752 19.013285 -12.16686 44.178347 25.028367 -515.15752 0 782100 -515.15774 -515.15774 2.0029378 2.0634837 4.6160984 -0.6707686 -515.15774 0 782200 -515.15775 -515.15775 -0.70115057 -3.4672414 1.6480195 -0.28422976 -515.15775 0 782300 -515.15775 -515.15775 -0.54085435 -0.43823709 -0.52274861 -0.66157735 -515.15775 0 782376 -515.15775 -515.15775 0.040597133 0.07430655 0.11314868 -0.065663826 -515.15775 0 Loop time of 1.11459 on 1 procs for 440 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.149325873 -515.157746797 -515.157746797 Force two-norm initial, final = 1.41333 0.000124057 Force max component initial, final = 1.33613 8.96777e-05 Final line search alpha, max atom move = 1 8.96777e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91 | 0.91 | 0.91 | 0.0 | 81.64 Neigh | 0.092917 | 0.092917 | 0.092917 | 0.0 | 8.34 Comm | 0.017301 | 0.017301 | 0.017301 | 0.0 | 1.55 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.05 Other | | 0.09374 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 67 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 : 782376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782376 -515.06539 -515.06539 481.6553 -105.88107 71.419185 1479.4278 -515.06539 0 782400 -515.07126 -515.07126 -47.408817 -52.728797 -8.7080653 -80.789588 -515.07126 0 782500 -515.07186 -515.07186 -5.1421084 3.2577451 -9.1398464 -9.5442239 -515.07186 0 782600 -515.07187 -515.07187 4.0944985 0.98907372 3.0075181 8.2869036 -515.07187 0 782700 -515.07187 -515.07187 0.58134208 0.8021157 1.0865411 -0.14463053 -515.07187 0 782800 -515.07187 -515.07187 -0.0033769787 0.22049346 0.063123355 -0.29374775 -515.07187 0 782900 -515.07187 -515.07187 0.00029680355 -0.00033032196 0.000240181 0.00098055162 -515.07187 0 783000 -515.07187 -515.07187 -5.0657527e-08 6.1522421e-06 -1.5653807e-06 -4.738834e-06 -515.07187 0 783053 -515.07187 -515.07187 -1.9362261e-05 -4.9647724e-05 2.7444407e-05 -3.5883465e-05 -515.07187 0 Loop time of 0.964578 on 1 procs for 677 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 = -515.065387432 -515.071871308 -515.071871308 Force two-norm initial, final = 1.23917 5.38086e-08 Force max component initial, final = 1.1726 3.93697e-08 Final line search alpha, max atom move = 1 3.93697e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76956 | 0.76956 | 0.76956 | 0.0 | 79.78 Neigh | 0.093384 | 0.093384 | 0.093384 | 0.0 | 9.68 Comm | 0.025573 | 0.025573 | 0.025573 | 0.0 | 2.65 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.08 Other | | 0.07511 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 783053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783053 -514.99628 -514.99628 391.98118 -75.572409 21.649691 1229.8663 -514.99628 0 783100 -515.00065 -515.00065 23.811244 25.748542 35.037024 10.648167 -515.00065 0 783200 -515.00077 -515.00077 0.43995915 -2.1738585 3.4932846 0.00045134205 -515.00077 0 783300 -515.00078 -515.00078 -1.2066227 -0.561476 -1.5866387 -1.4717534 -515.00078 0 783400 -515.00078 -515.00078 -0.50779196 -0.49944745 0.088026725 -1.1119552 -515.00078 0 783500 -515.00078 -515.00078 -0.46529328 0.56855378 -1.1757098 -0.78872384 -515.00078 0 783600 -515.00078 -515.00078 -0.017425638 -0.017955239 -0.01267369 -0.021647985 -515.00078 0 783700 -515.00078 -515.00078 -0.0022865102 -0.0045224519 -0.00081958912 -0.0015174895 -515.00078 0 783781 -515.00078 -515.00078 -9.2784349e-08 -2.649523e-06 2.4275389e-06 -5.6368961e-08 -515.00078 0 Loop time of 1.7117 on 1 procs for 728 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 = -514.996277034 -515.000776577 -515.000776577 Force two-norm initial, final = 1.02817 1.00448e-07 Force max component initial, final = 0.975175 2.3176e-08 Final line search alpha, max atom move = 1 2.3176e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.423 | 1.423 | 1.423 | 0.0 | 83.14 Neigh | 0.077302 | 0.077302 | 0.077302 | 0.0 | 4.52 Comm | 0.090831 | 0.090831 | 0.090831 | 0.0 | 5.31 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.05 Other | | 0.1194 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 783781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783781 -514.9415 -514.9415 337.16887 -21.642387 32.767388 1000.3816 -514.9415 0 783800 -514.94412 -514.94412 -53.210894 -53.922675 -28.545378 -77.164629 -514.94412 0 783900 -514.9445 -514.9445 0.60866238 -6.3285998 12.655907 -4.5013198 -514.9445 0 784000 -514.94451 -514.94451 2.8545008 1.210608 3.1963181 4.1565762 -514.94451 0 784100 -514.94451 -514.94451 0.20619725 0.12934135 0.33755737 0.15169305 -514.94451 0 784200 -514.94451 -514.94451 0.034166813 0.32059943 0.10653795 -0.32463695 -514.94451 0 784234 -514.94451 -514.94451 0.065372107 -0.0072505819 0.085094204 0.1182727 -514.94451 0 Loop time of 0.593775 on 1 procs for 453 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 = -514.941497993 -514.944506522 -514.944506522 Force two-norm initial, final = 0.835024 0.000116127 Force max component initial, final = 0.793469 9.3809e-05 Final line search alpha, max atom move = 1 9.3809e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48529 | 0.48529 | 0.48529 | 0.0 | 81.73 Neigh | 0.028974 | 0.028974 | 0.028974 | 0.0 | 4.88 Comm | 0.028996 | 0.028996 | 0.028996 | 0.0 | 4.88 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.09 Other | | 0.04986 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 784234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784234 -514.90146 -514.90146 287.54559 46.044372 42.969099 773.6233 -514.90146 0 784300 -514.90325 -514.90325 -11.501944 27.315279 -13.227816 -48.593296 -514.90325 0 784400 -514.90329 -514.90329 -0.54590151 -0.12885449 -1.3555691 -0.15328089 -514.90329 0 784500 -514.90329 -514.90329 -1.3032043 -3.000111 -0.91350702 0.0040050789 -514.90329 0 784600 -514.90329 -514.90329 0.068955352 0.045331865 -0.24823254 0.40976673 -514.90329 0 784700 -514.90329 -514.90329 0.0093883699 -0.012502257 0.069119062 -0.028451695 -514.90329 0 784800 -514.90329 -514.90329 0.0037712369 0.022626436 -0.021570109 0.010257384 -514.90329 0 784832 -514.90329 -514.90329 0.0036241204 0.0077103236 0.0030301633 0.00013187421 -514.90329 0 Loop time of 1.41578 on 1 procs for 598 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 = -514.901460995 -514.903285992 -514.903285992 Force two-norm initial, final = 0.646971 7.78368e-06 Force max component initial, final = 0.613784 6.11868e-06 Final line search alpha, max atom move = 1 6.11868e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 81.79 Neigh | 0.072624 | 0.072624 | 0.072624 | 0.0 | 5.13 Comm | 0.022549 | 0.022549 | 0.022549 | 0.0 | 1.59 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.1618 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 784832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784832 -514.87642 -514.87642 241.64012 119.78238 53.160713 551.97727 -514.87642 0 784900 -514.87734 -514.87734 1.8294228 2.1095757 -0.76823616 4.1469288 -514.87734 0 785000 -514.87736 -514.87736 1.2821955 0.976721 2.3589355 0.51092997 -514.87736 0 785100 -514.87736 -514.87736 0.11170835 0.02366525 -0.037138336 0.34859813 -514.87736 0 785200 -514.87736 -514.87736 -0.060010252 0.16898151 -0.13003912 -0.21897314 -514.87736 0 785300 -514.87736 -514.87736 -0.079143989 -0.056341458 -0.14109938 -0.039991126 -514.87736 0 785314 -514.87736 -514.87736 -0.046715132 -0.16631324 0.060975986 -0.034808142 -514.87736 0 Loop time of 1.16568 on 1 procs for 482 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 = -514.876419988 -514.877357666 -514.877357666 Force two-norm initial, final = 0.471593 0.000164539 Force max component initial, final = 0.438036 0.000132003 Final line search alpha, max atom move = 1 0.000132003 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96319 | 0.96319 | 0.96319 | 0.0 | 82.63 Neigh | 0.066268 | 0.066268 | 0.066268 | 0.0 | 5.68 Comm | 0.017491 | 0.017491 | 0.017491 | 0.0 | 1.50 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.118 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 785314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785314 -514.86454 -514.86454 97.182642 -14.050988 40.981088 264.61783 -514.86454 0 785400 -514.86476 -514.86476 5.8800776 5.9664584 9.0062729 2.6675016 -514.86476 0 785500 -514.86476 -514.86476 -0.3283082 0.44434478 0.62149631 -2.0507657 -514.86476 0 785600 -514.86476 -514.86476 -0.20074354 -0.85036269 0.031993746 0.21613832 -514.86476 0 785700 -514.86476 -514.86476 -0.045791792 -0.10784956 -0.076050667 0.046524854 -514.86476 0 785800 -514.86476 -514.86476 -0.022075457 -0.060830647 0.0094766461 -0.014872371 -514.86476 0 Loop time of 1.08084 on 1 procs for 486 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 = -514.864539014 -514.864759187 -514.864759187 Force two-norm initial, final = 0.223305 5.04931e-05 Force max component initial, final = 0.210034 4.82875e-05 Final line search alpha, max atom move = 1 4.82875e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96788 | 0.96788 | 0.96788 | 0.0 | 89.55 Neigh | 0.013781 | 0.013781 | 0.013781 | 0.0 | 1.28 Comm | 0.045867 | 0.045867 | 0.045867 | 0.0 | 4.24 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.05 Other | | 0.05265 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 785800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785800 -514.86336 -514.86336 7.231887 5.137341 -9.7055955 26.263915 -514.86336 0 785900 -514.86336 -514.86336 -0.19752301 -0.23384442 -0.088006383 -0.27071823 -514.86336 0 786000 -514.86336 -514.86336 -0.04985483 -0.12671021 -0.096296551 0.073442271 -514.86336 0 786100 -514.86336 -514.86336 -0.066627376 0.093274693 -0.10805569 -0.18510113 -514.86336 0 786200 -514.86336 -514.86336 -0.0025028126 -0.00016214996 -0.0005853338 -0.0067609539 -514.86336 0 786280 -514.86336 -514.86336 -4.4778976e-05 -9.5240467e-05 -9.7730935e-06 -2.9323369e-05 -514.86336 0 Loop time of 0.676504 on 1 procs for 480 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 = -514.863359714 -514.863361993 -514.863361993 Force two-norm initial, final = 0.0236093 2.58942e-07 Force max component initial, final = 0.0208481 7.56014e-08 Final line search alpha, max atom move = 1 7.56014e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58484 | 0.58484 | 0.58484 | 0.0 | 86.45 Neigh | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.18 Comm | 0.016624 | 0.016624 | 0.016624 | 0.0 | 2.46 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.07308 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 786280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786280 -514.87292 -514.87292 -68.044549 30.451422 -38.044053 -196.54101 -514.87292 0 786300 -514.87304 -514.87304 -2.6662959 7.1715819 -5.6646137 -9.5058559 -514.87304 0 786400 -514.87305 -514.87305 0.52154579 -1.2807962 -0.66710368 3.5125372 -514.87305 0 786500 -514.87305 -514.87305 1.0143686 0.87065193 0.67443191 1.4980218 -514.87305 0 786600 -514.87305 -514.87305 0.11456717 0.37682455 -0.018675518 -0.014447522 -514.87305 0 786698 -514.87305 -514.87305 0.012226252 0.016883041 0.010312593 0.0094831202 -514.87305 0 Loop time of 0.781467 on 1 procs for 418 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 = -514.872924841 -514.873051431 -514.873051431 Force two-norm initial, final = 0.168403 2.78078e-05 Force max component initial, final = 0.156014 1.34007e-05 Final line search alpha, max atom move = 1 1.34007e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67081 | 0.67081 | 0.67081 | 0.0 | 85.84 Neigh | 0.031193 | 0.031193 | 0.031193 | 0.0 | 3.99 Comm | 0.030637 | 0.030637 | 0.030637 | 0.0 | 3.92 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.06 Other | | 0.04825 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 786698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786698 -514.89463 -514.89463 -197.5571 -60.39898 -75.639675 -456.63265 -514.89463 0 786700 -514.89467 -514.89467 -58.120224 -111.70914 -108.18819 45.536657 -514.89467 0 786800 -514.89532 -514.89532 -20.453828 -25.209247 -21.1058 -15.046437 -514.89532 0 786900 -514.89532 -514.89532 -1.1151488 0.1118673 -1.2170543 -2.2402594 -514.89532 0 787000 -514.89532 -514.89532 -0.78246259 -2.1532699 -1.3032506 1.1091327 -514.89532 0 787100 -514.89532 -514.89532 -0.021015782 0.011477864 -0.0046810477 -0.069844164 -514.89532 0 787200 -514.89532 -514.89532 -0.0085220428 -0.01677784 0.0046635677 -0.013451856 -514.89532 0 787300 -514.89532 -514.89532 -0.0023928932 -0.0046385754 -0.0024353253 -0.00010477898 -514.89532 0 787328 -514.89532 -514.89532 -0.00019078052 -8.8434142e-05 -0.00017639976 -0.00030750766 -514.89532 0 Loop time of 1.51845 on 1 procs for 630 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 = -514.894628213 -514.895320007 -514.895320007 Force two-norm initial, final = 0.388381 4.82595e-07 Force max component initial, final = 0.362452 2.44077e-07 Final line search alpha, max atom move = 1 2.44077e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2743 | 1.2743 | 1.2743 | 0.0 | 83.92 Neigh | 0.051986 | 0.051986 | 0.051986 | 0.0 | 3.42 Comm | 0.039382 | 0.039382 | 0.039382 | 0.0 | 2.59 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.05 Other | | 0.1517 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 787328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787328 -514.93131 -514.93131 -263.07376 -54.150787 -65.627106 -669.44337 -514.93131 0 787400 -514.9328 -514.9328 10.029797 5.123587 14.514441 10.451362 -514.9328 0 787500 -514.93282 -514.93282 0.80103998 1.9583152 -0.31239532 0.75720007 -514.93282 0 787600 -514.93282 -514.93282 0.91621511 -0.5416649 2.0078775 1.2824328 -514.93282 0 787700 -514.93282 -514.93282 0.0014201711 0.88262593 0.52014389 -1.3985093 -514.93282 0 787800 -514.93282 -514.93282 0.063691141 0.11079217 -0.0089718626 0.089253118 -514.93282 0 787900 -514.93282 -514.93282 0.00060096748 0.00094996453 -0.0018323439 0.0026852818 -514.93282 0 788000 -514.93282 -514.93282 -0.00038778364 -0.00028897467 -0.0010596267 0.00018525043 -514.93282 0 788100 -514.93282 -514.93282 1.5047621e-05 1.4488426e-05 1.8150669e-05 1.250377e-05 -514.93282 0 788200 -514.93282 -514.93282 -5.5618168e-09 -1.6435928e-08 7.0297044e-08 -7.0546566e-08 -514.93282 0 788214 -514.93282 -514.93282 -7.5251104e-09 2.399083e-08 -3.5297849e-08 -1.1268312e-08 -514.93282 0 Loop time of 1.98404 on 1 procs for 886 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 = -514.931314496 -514.93282442 -514.93282442 Force two-norm initial, final = 0.56259 3.76561e-11 Force max component initial, final = 0.531283 2.80071e-11 Final line search alpha, max atom move = 1 2.80071e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6409 | 1.6409 | 1.6409 | 0.0 | 82.71 Neigh | 0.076547 | 0.076547 | 0.076547 | 0.0 | 3.86 Comm | 0.069564 | 0.069564 | 0.069564 | 0.0 | 3.51 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.05 Other | | 0.1958 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 788214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788214 -514.98301 -514.98301 -299.55489 14.35079 -55.727253 -857.2882 -514.98301 0 788300 -514.98552 -514.98552 33.389607 54.721117 8.6920652 36.75564 -514.98552 0 788400 -514.98553 -514.98553 -0.0080682231 0.62312822 -0.73310337 0.085770486 -514.98553 0 788500 -514.98553 -514.98553 -0.067720326 -0.060536106 -0.080606424 -0.062018448 -514.98553 0 788579 -514.98553 -514.98553 0.046891483 0.036913017 0.053399309 0.050362124 -514.98553 0 Loop time of 0.543599 on 1 procs for 365 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 = -514.983011031 -514.985533254 -514.985533254 Force two-norm initial, final = 0.717241 6.57745e-05 Force max component initial, final = 0.680206 4.23587e-05 Final line search alpha, max atom move = 1 4.23587e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45995 | 0.45995 | 0.45995 | 0.0 | 84.61 Neigh | 0.041404 | 0.041404 | 0.041404 | 0.0 | 7.62 Comm | 0.011623 | 0.011623 | 0.011623 | 0.0 | 2.14 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.06 Other | | 0.03025 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 788579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788579 -515.04945 -515.04945 -338.84771 69.118158 -45.287052 -1040.3742 -515.04945 0 788600 -515.05271 -515.05271 68.391796 -21.993241 196.94854 30.220085 -515.05271 0 788700 -515.05323 -515.05323 6.9937126 -2.6791759 8.5068678 15.153446 -515.05323 0 788800 -515.05324 -515.05324 -0.62986821 -0.5823597 -0.40422936 -0.90301556 -515.05324 0 788900 -515.05324 -515.05324 -0.37791552 0.13628244 -1.3540686 0.084039612 -515.05324 0 789000 -515.05324 -515.05324 0.0089370962 0.013475952 0.0091256945 0.0042096427 -515.05324 0 789100 -515.05324 -515.05324 0.0001370376 6.7090686e-05 0.00021874674 0.00012527538 -515.05324 0 789200 -515.05324 -515.05324 2.1540834e-07 5.9173411e-07 1.3561958e-06 -1.3017049e-06 -515.05324 0 789212 -515.05324 -515.05324 4.8186232e-07 8.0466243e-07 9.9683292e-07 -3.5590838e-07 -515.05324 0 Loop time of 1.12698 on 1 procs for 633 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 = -515.049449426 -515.053240013 -515.053240013 Force two-norm initial, final = 0.87174 1.95486e-09 Force max component initial, final = 0.825253 7.90492e-10 Final line search alpha, max atom move = 1 7.90492e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92362 | 0.92362 | 0.92362 | 0.0 | 81.95 Neigh | 0.038372 | 0.038372 | 0.038372 | 0.0 | 3.40 Comm | 0.019777 | 0.019777 | 0.019777 | 0.0 | 1.75 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.06 Other | | 0.1444 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789212 -515.13037 -515.13037 -411.42631 96.390946 -61.618002 -1269.0519 -515.13037 0 789300 -515.13572 -515.13572 37.595484 32.010631 10.681997 70.093824 -515.13572 0 789400 -515.13579 -515.13579 -1.9389281 -1.9555806 -1.6488631 -2.2123405 -515.13579 0 789500 -515.1358 -515.1358 1.1073899 1.7724428 1.1825522 0.36717487 -515.1358 0 789600 -515.1358 -515.1358 0.15158705 -0.16441806 0.38252077 0.23665844 -515.1358 0 789685 -515.1358 -515.1358 -0.10673493 -0.058408592 -0.089834212 -0.171962 -515.1358 0 Loop time of 1.13343 on 1 procs for 473 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 = -515.13036989 -515.135795675 -515.135795675 Force two-norm initial, final = 1.06208 0.000165799 Force max component initial, final = 1.00634 0.000136368 Final line search alpha, max atom move = 1 0.000136368 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83466 | 0.83466 | 0.83466 | 0.0 | 73.64 Neigh | 0.14359 | 0.14359 | 0.14359 | 0.0 | 12.67 Comm | 0.033995 | 0.033995 | 0.033995 | 0.0 | 3.00 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.05 Other | | 0.1206 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 789685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789685 -515.22574 -515.22574 -503.01381 99.41724 -77.522789 -1530.9359 -515.22574 0 789700 -515.23189 -515.23189 62.006845 130.00343 184.13863 -128.12152 -515.23189 0 789800 -515.23317 -515.23317 -6.1242696 -7.4823364 -2.9760923 -7.9143802 -515.23317 0 789900 -515.2332 -515.2332 -1.6750864 -2.2842311 -3.2650119 0.52398369 -515.2332 0 790000 -515.2332 -515.2332 -0.79211464 -1.6545826 -0.37673105 -0.34503029 -515.2332 0 790100 -515.23321 -515.23321 0.32479077 0.45357798 0.47078705 0.050007275 -515.23321 0 790200 -515.23321 -515.23321 0.14681322 0.198507 0.14772796 0.0942047 -515.23321 0 790300 -515.23321 -515.23321 0.19685095 0.33847836 0.13607727 0.11599722 -515.23321 0 790400 -515.23321 -515.23321 -0.048452339 -0.17951608 0.10642722 -0.072268159 -515.23321 0 790500 -515.23321 -515.23321 -0.0090374527 -0.016909696 0.014929072 -0.025131734 -515.23321 0 790600 -515.23321 -515.23321 -0.00056755813 -0.00053569605 -0.00040989167 -0.00075708668 -515.23321 0 790656 -515.23321 -515.23321 -0.00076746252 -0.00087209172 -0.0010950072 -0.00033528859 -515.23321 0 Loop time of 1.81501 on 1 procs for 971 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 = -515.225744837 -515.23320513 -515.23320513 Force two-norm initial, final = 1.27623 1.1417e-06 Force max component initial, final = 1.21356 8.67706e-07 Final line search alpha, max atom move = 1 8.67706e-07 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5562 | 1.5562 | 1.5562 | 0.0 | 85.74 Neigh | 0.08001 | 0.08001 | 0.08001 | 0.0 | 4.41 Comm | 0.061673 | 0.061673 | 0.061673 | 0.0 | 3.40 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.06 Other | | 0.1159 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 790656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790656 -515.33445 -515.33445 -567.34905 92.101905 -49.958749 -1744.1903 -515.33445 0 790700 -515.34365 -515.34365 -188.52359 -178.74363 -129.13897 -257.68817 -515.34365 0 790800 -515.34397 -515.34397 -2.357909 -6.5498789 -2.1063562 1.582508 -515.34397 0 790900 -515.34397 -515.34397 1.2049339 -0.0046530858 0.4567714 3.1626833 -515.34397 0 791000 -515.34397 -515.34397 0.29285787 -0.58232288 2.0473843 -0.58648783 -515.34397 0 791100 -515.34397 -515.34397 -0.95458989 -1.0102786 -0.38412798 -1.4693631 -515.34397 0 791200 -515.34397 -515.34397 -0.32784991 -0.57333298 -0.38672894 -0.02348782 -515.34397 0 791300 -515.34397 -515.34397 -0.22653865 -0.20717264 -0.48174952 0.0093062055 -515.34397 0 791400 -515.34397 -515.34397 -0.00099474211 -0.00592948 0.018390673 -0.015445419 -515.34397 0 791500 -515.34397 -515.34397 -3.5737452e-05 -3.6676703e-05 -3.6629691e-05 -3.3905963e-05 -515.34397 0 791563 -515.34397 -515.34397 2.8055185e-07 5.957232e-06 -3.4433153e-06 -1.6722612e-06 -515.34397 0 Loop time of 1.91174 on 1 procs for 907 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.334449116 -515.343972753 -515.343972753 Force two-norm initial, final = 1.44919 7.4325e-09 Force max component initial, final = 1.38205 4.7175e-09 Final line search alpha, max atom move = 1 4.7175e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5193 | 1.5193 | 1.5193 | 0.0 | 79.47 Neigh | 0.10703 | 0.10703 | 0.10703 | 0.0 | 5.60 Comm | 0.056425 | 0.056425 | 0.056425 | 0.0 | 2.95 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.05 Other | | 0.2278 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 111 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791563 -515.4556 -515.4556 -699.1532 -1.5536379 -33.057641 -2062.8483 -515.4556 0 791600 -515.46767 -515.46767 -134.64779 65.390326 -433.1826 -36.151087 -515.46767 0 791700 -515.46853 -515.46853 8.1213169 11.047984 9.0073192 4.3086476 -515.46853 0 791800 -515.46854 -515.46854 10.418864 13.213362 14.429787 3.6134417 -515.46854 0 791900 -515.46854 -515.46854 0.52148323 1.2851392 -1.1324961 1.4118065 -515.46854 0 792000 -515.46854 -515.46854 0.021449844 0.026135321 0.012701597 0.025512614 -515.46854 0 792100 -515.46854 -515.46854 0.023523147 -0.0081697919 0.017167721 0.061571512 -515.46854 0 792200 -515.46854 -515.46854 0.00055833692 5.9310702e-05 0.0015917995 2.3900545e-05 -515.46854 0 792300 -515.46854 -515.46854 3.0586521e-05 0.00012843462 -6.1954381e-05 2.5279328e-05 -515.46854 0 792400 -515.46854 -515.46854 3.7315245e-08 -1.2966384e-07 -1.8523655e-07 4.2684613e-07 -515.46854 0 792447 -515.46854 -515.46854 -1.145589e-09 3.0430178e-08 -2.3850377e-08 -1.0016568e-08 -515.46854 0 Loop time of 1.58484 on 1 procs for 884 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 = -515.455597162 -515.468537754 -515.468537754 Force two-norm initial, final = 1.70268 3.59876e-11 Force max component initial, final = 1.6338 2.40838e-11 Final line search alpha, max atom move = 1 2.40838e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3235 | 1.3235 | 1.3235 | 0.0 | 83.51 Neigh | 0.047542 | 0.047542 | 0.047542 | 0.0 | 3.00 Comm | 0.039728 | 0.039728 | 0.039728 | 0.0 | 2.51 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.173 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 792447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792447 -515.59225 -515.59225 -731.58107 -66.74251 -12.839747 -2115.161 -515.59225 0 792500 -515.6058 -515.6058 -26.985373 -2.0435101 -31.855218 -47.05739 -515.6058 0 792600 -515.60612 -515.60612 0.41907482 24.637448 -9.3080892 -14.072135 -515.60612 0 792700 -515.60613 -515.60613 1.2591831 3.6385712 1.9870909 -1.848113 -515.60613 0 792800 -515.60613 -515.60613 2.2234095 2.716597 1.176811 2.7768204 -515.60613 0 792900 -515.60613 -515.60613 0.047083699 0.096648267 -0.034029108 0.078631938 -515.60613 0 793000 -515.60613 -515.60613 0.0081205079 0.026029008 -0.02569821 0.024030726 -515.60613 0 793100 -515.60613 -515.60613 0.003402698 0.016342636 0.0029580457 -0.009092588 -515.60613 0 793200 -515.60613 -515.60613 -6.9803026e-05 1.5935636e-05 -0.00027739169 5.2046974e-05 -515.60613 0 793203 -515.60613 -515.60613 1.5151096e-05 3.2838681e-05 7.3032469e-06 5.311359e-06 -515.60613 0 Loop time of 0.8343 on 1 procs for 756 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.592252248 -515.606126277 -515.606126277 Force two-norm initial, final = 1.75051 7.00889e-08 Force max component initial, final = 1.67427 2.59752e-08 Final line search alpha, max atom move = 1 2.59752e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66211 | 0.66211 | 0.66211 | 0.0 | 79.36 Neigh | 0.082128 | 0.082128 | 0.082128 | 0.0 | 9.84 Comm | 0.023381 | 0.023381 | 0.023381 | 0.0 | 2.80 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.09 Other | | 0.06578 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 793203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793203 -515.73561 -515.73561 -743.57264 -159.68609 11.381357 -2082.4132 -515.73561 0 793300 -515.74929 -515.74929 12.034097 28.934881 9.2141237 -2.0467145 -515.74929 0 793400 -515.74933 -515.74933 2.1451336 2.8075529 1.3344892 2.2933587 -515.74933 0 793500 -515.74933 -515.74933 3.44003 3.0053547 4.6654516 2.6492837 -515.74933 0 793600 -515.74933 -515.74933 -3.2707207 -3.6194006 -4.2801989 -1.9125626 -515.74933 0 793700 -515.74933 -515.74933 0.32332924 0.2734186 0.52695353 0.1696156 -515.74933 0 793800 -515.74933 -515.74933 0.0047564823 0.023801838 -0.030882632 0.021350242 -515.74933 0 793900 -515.74933 -515.74933 0.0015185448 0.0013914425 0.0021262399 0.001037952 -515.74933 0 793923 -515.74933 -515.74933 -0.00034791189 -0.00024900077 -0.0002145294 -0.0005802055 -515.74933 0 Loop time of 0.892153 on 1 procs for 720 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 = -515.735611338 -515.749332088 -515.749332088 Force two-norm initial, final = 1.73068 6.54607e-07 Force max component initial, final = 1.64743 4.59072e-07 Final line search alpha, max atom move = 1 4.59072e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75695 | 0.75695 | 0.75695 | 0.0 | 84.85 Neigh | 0.046343 | 0.046343 | 0.046343 | 0.0 | 5.19 Comm | 0.024011 | 0.024011 | 0.024011 | 0.0 | 2.69 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.08 Other | | 0.06398 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 793923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793923 -515.87642 -515.87642 -678.48612 -217.79874 91.259264 -1908.9189 -515.87642 0 794000 -515.88795 -515.88795 14.081067 17.365212 11.920735 12.957254 -515.88795 0 794100 -515.88806 -515.88806 -0.59215197 -2.7061555 1.6295898 -0.69989023 -515.88806 0 794200 -515.88806 -515.88806 0.12494046 2.5165658 -2.7708659 0.62912145 -515.88806 0 794300 -515.88806 -515.88806 1.5260781 7.8496565 1.339522 -4.6109443 -515.88806 0 794400 -515.88806 -515.88806 0.36639662 0.53172736 0.69925406 -0.13179155 -515.88806 0 794500 -515.88806 -515.88806 0.0030748537 0.38456635 0.030352227 -0.40569401 -515.88806 0 794600 -515.88806 -515.88806 -0.030225795 -0.10026789 -0.046289784 0.055880292 -515.88806 0 794700 -515.88806 -515.88806 -0.00070827497 0.00098083236 0.00086695378 -0.003972611 -515.88806 0 794800 -515.88806 -515.88806 2.1087725e-05 0.00010021038 0.00014273117 -0.00017967837 -515.88806 0 794900 -515.88806 -515.88806 1.0547225e-07 -7.5497671e-07 -6.9848626e-07 1.7698797e-06 -515.88806 0 794973 -515.88806 -515.88806 1.1808849e-08 -1.5140069e-09 -8.8728955e-10 3.7827842e-08 -515.88806 0 Loop time of 1.24114 on 1 procs for 1050 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 = -515.876417375 -515.888058462 -515.888058462 Force two-norm initial, final = 1.59594 4.32525e-11 Force max component initial, final = 1.50936 2.99148e-11 Final line search alpha, max atom move = 1 2.99148e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 85.71 Neigh | 0.041123 | 0.041123 | 0.041123 | 0.0 | 3.31 Comm | 0.041365 | 0.041365 | 0.041365 | 0.0 | 3.33 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.09 Other | | 0.09364 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 794973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794973 -516 -516 -560.26288 -287.52192 198.18613 -1591.4528 -516 0 795000 -516.00743 -516.00743 -176.5192 -264.31679 203.64381 -468.88462 -516.00743 0 795100 -516.0081 -516.0081 19.509163 38.717764 1.0376305 18.772095 -516.0081 0 795200 -516.00813 -516.00813 -1.1057108 0.44631272 0.76088259 -4.5243276 -516.00813 0 795300 -516.00813 -516.00813 0.035998093 0.0012993517 0.56767494 -0.46098001 -516.00813 0 795400 -516.00813 -516.00813 -0.076064226 -0.043753254 -0.086604202 -0.097835223 -516.00813 0 795500 -516.00813 -516.00813 0.00029178736 -0.020478172 -0.021719691 0.043073225 -516.00813 0 795547 -516.00813 -516.00813 0.0034874122 0.0047890459 0.0013411988 0.0043319917 -516.00813 0 Loop time of 0.988867 on 1 procs for 574 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 = -516.000002773 -516.008133728 -516.008133728 Force two-norm initial, final = 1.35181 5.34877e-06 Force max component initial, final = 1.25776 3.78337e-06 Final line search alpha, max atom move = 1 3.78337e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80257 | 0.80257 | 0.80257 | 0.0 | 81.16 Neigh | 0.098019 | 0.098019 | 0.098019 | 0.0 | 9.91 Comm | 0.020958 | 0.020958 | 0.020958 | 0.0 | 2.12 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.06 Other | | 0.06663 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 142 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 : 795547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795547 -516.0922 -516.0922 -405.10573 -376.47978 309.61748 -1148.4549 -516.0922 0 795600 -516.09628 -516.09628 -15.589296 39.288527 -50.484586 -35.57183 -516.09628 0 795700 -516.09644 -516.09644 1.0158805 3.4564128 -1.2192824 0.81051126 -516.09644 0 795800 -516.09644 -516.09644 0.98273673 2.4701176 1.5085994 -1.0305068 -516.09644 0 795900 -516.09644 -516.09644 0.28280415 1.165416 -2.0808795 1.763876 -516.09644 0 796000 -516.09644 -516.09644 -0.1217517 -0.077597121 -0.057768619 -0.22988935 -516.09644 0 796100 -516.09644 -516.09644 0.0016945827 0.0017041976 0.0018959035 0.001483647 -516.09644 0 796200 -516.09644 -516.09644 -2.8212547e-06 -8.5613237e-05 6.3676589e-06 7.0781814e-05 -516.09644 0 796300 -516.09644 -516.09644 -2.7546895e-06 -2.9734218e-06 -2.7079135e-06 -2.5827332e-06 -516.09644 0 796400 -516.09644 -516.09644 -4.3748801e-08 -4.9133301e-08 -4.1166346e-08 -4.0946756e-08 -516.09644 0 796412 -516.09644 -516.09644 -1.0854479e-08 -3.2510531e-09 -1.7209081e-09 -2.7591476e-08 -516.09644 0 Loop time of 1.32629 on 1 procs for 865 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 = -516.092198143 -516.096443408 -516.096443408 Force two-norm initial, final = 1.03071 2.2099e-11 Force max component initial, final = 0.907322 2.18011e-11 Final line search alpha, max atom move = 1 2.18011e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1423 | 1.1423 | 1.1423 | 0.0 | 86.13 Neigh | 0.038158 | 0.038158 | 0.038158 | 0.0 | 2.88 Comm | 0.048615 | 0.048615 | 0.048615 | 0.0 | 3.67 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.07 Other | | 0.09609 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 796412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796412 -516.1435 -516.1435 -224.91152 -459.41764 411.43883 -626.75577 -516.1435 0 796500 -516.14478 -516.14478 -5.6629409 32.138928 -30.553793 -18.573958 -516.14478 0 796600 -516.14481 -516.14481 -1.2297007 -7.8142895 4.0394085 0.085778798 -516.14481 0 796700 -516.14481 -516.14481 0.44256933 0.46608409 -1.4840894 2.3457134 -516.14481 0 796800 -516.14481 -516.14481 -0.38702083 -0.84439102 0.59613587 -0.91280734 -516.14481 0 796900 -516.14481 -516.14481 0.027460357 -0.085156151 -0.1294118 0.29694903 -516.14481 0 796933 -516.14481 -516.14481 0.00023250747 -0.010394991 0.013205873 -0.0021133592 -516.14481 0 Loop time of 0.978336 on 1 procs for 521 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 = -516.143503821 -516.144809438 -516.144809438 Force two-norm initial, final = 0.714038 1.84817e-05 Force max component initial, final = 0.495038 1.04267e-05 Final line search alpha, max atom move = 1 1.04267e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81685 | 0.81685 | 0.81685 | 0.0 | 83.49 Neigh | 0.088031 | 0.088031 | 0.088031 | 0.0 | 9.00 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 2.04 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.06 Other | | 0.05281 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 116 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 : 796933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796933 -516.15258 -516.15258 -42.529978 -510.77877 486.66688 -103.47804 -516.15258 0 797000 -516.15271 -516.15271 -3.3495302 -5.0986188 -1.566651 -3.3833208 -516.15271 0 797100 -516.15271 -516.15271 -0.04140006 0.24732022 -0.18409562 -0.18742478 -516.15271 0 797140 -516.15271 -516.15271 0.016162342 0.00034566082 -0.04313179 0.091273154 -516.15271 0 Loop time of 0.228857 on 1 procs for 207 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.152581825 -516.152712681 -516.152712681 Force two-norm initial, final = 0.563772 9.35848e-05 Force max component initial, final = 0.403382 7.20825e-05 Final line search alpha, max atom move = 1 7.20825e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19432 | 0.19432 | 0.19432 | 0.0 | 84.91 Neigh | 0.0069566 | 0.0069566 | 0.0069566 | 0.0 | 3.04 Comm | 0.0065846 | 0.0065846 | 0.0065846 | 0.0 | 2.88 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.10 Other | | 0.02073 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 797140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797140 -516.12651 -516.12651 116.90469 -514.01302 522.86173 341.86536 -516.12651 0 797200 -516.12696 -516.12696 24.501827 6.9913963 16.409462 50.104624 -516.12696 0 797300 -516.12697 -516.12697 -0.15529916 1.0973365 -2.3850665 0.82183244 -516.12697 0 797400 -516.12697 -516.12697 -1.1050739 -1.5231721 -1.7817625 -0.01028719 -516.12697 0 797500 -516.12697 -516.12697 0.54539142 1.6805977 0.47600707 -0.52043053 -516.12697 0 797538 -516.12697 -516.12697 -0.00029007 0.059634742 -0.027063758 -0.033441194 -516.12697 0 Loop time of 0.563 on 1 procs for 398 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 = -516.126506338 -516.126965685 -516.126965685 Force two-norm initial, final = 0.645423 7.45162e-05 Force max component initial, final = 0.412914 4.71107e-05 Final line search alpha, max atom move = 1 4.71107e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49004 | 0.49004 | 0.49004 | 0.0 | 87.04 Neigh | 0.019368 | 0.019368 | 0.019368 | 0.0 | 3.44 Comm | 0.013229 | 0.013229 | 0.013229 | 0.0 | 2.35 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.08 Other | | 0.0398 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 797538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797538 -516.07733 -516.07733 236.01366 -466.07331 517.9071 656.20719 -516.07733 0 797600 -516.07867 -516.07867 -4.0539125 -10.574869 0.25483999 -1.8417081 -516.07867 0 797700 -516.0787 -516.0787 0.15267197 0.0061960191 -0.30219813 0.75401802 -516.0787 0 797800 -516.0787 -516.0787 0.058726129 0.057139847 0.023096552 0.095941987 -516.0787 0 797900 -516.0787 -516.0787 0.005483478 0.059433234 0.00049231299 -0.043475113 -516.0787 0 797926 -516.0787 -516.0787 -3.7924514e-06 0.0040572864 -0.0053480316 0.0012793679 -516.0787 0 Loop time of 0.579496 on 1 procs for 388 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 = -516.077334511 -516.078697348 -516.078697348 Force two-norm initial, final = 0.775712 5.46491e-06 Force max component initial, final = 0.518253 4.2235e-06 Final line search alpha, max atom move = 1 4.2235e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48705 | 0.48705 | 0.48705 | 0.0 | 84.05 Neigh | 0.02364 | 0.02364 | 0.02364 | 0.0 | 4.08 Comm | 0.013363 | 0.013363 | 0.013363 | 0.0 | 2.31 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.07 Other | | 0.05493 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 797926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797926 -516.01778 -516.01778 310.68623 -373.67502 478.80717 826.92653 -516.01778 0 798000 -516.01978 -516.01978 26.713261 34.070932 40.575625 5.4932267 -516.01978 0 798100 -516.01981 -516.01981 4.3471586 1.2810569 6.0307038 5.7297151 -516.01981 0 798200 -516.01982 -516.01982 0.54200153 1.9361038 4.6594056 -4.9695047 -516.01982 0 798300 -516.01982 -516.01982 0.040610573 -0.26259932 0.024057936 0.3603731 -516.01982 0 798400 -516.01982 -516.01982 -0.0011522916 -0.0020909884 -0.0013885827 2.2696288e-05 -516.01982 0 798433 -516.01982 -516.01982 -0.002154732 -0.00093210778 -0.0041150279 -0.0014170604 -516.01982 0 Loop time of 1.17956 on 1 procs for 507 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 = -516.017779546 -516.019816379 -516.019816379 Force two-norm initial, final = 0.838861 3.54185e-06 Force max component initial, final = 0.65317 3.25052e-06 Final line search alpha, max atom move = 1 3.25052e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95471 | 0.95471 | 0.95471 | 0.0 | 80.94 Neigh | 0.11994 | 0.11994 | 0.11994 | 0.0 | 10.17 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 1.57 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.05 Other | | 0.08579 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 798433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798433 -515.95851 -515.95851 347.03923 -246.32414 416.7419 870.69994 -515.95851 0 798500 -515.96066 -515.96066 -11.853525 -0.49575858 -3.672506 -31.39231 -515.96066 0 798600 -515.96068 -515.96068 3.253905 6.1952594 1.7943054 1.7721503 -515.96068 0 798700 -515.96068 -515.96068 1.0134687 0.7769505 1.5791372 0.68431825 -515.96068 0 798800 -515.96068 -515.96068 0.0076030531 -0.015293117 0.012094381 0.026007895 -515.96068 0 798824 -515.96068 -515.96068 -0.011563659 -0.025813949 -0.044721767 0.035844739 -515.96068 0 Loop time of 0.935725 on 1 procs for 391 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 = -515.958505905 -515.960684988 -515.960684988 Force two-norm initial, final = 0.818249 5.02931e-05 Force max component initial, final = 0.687868 3.53355e-05 Final line search alpha, max atom move = 1 3.53355e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7256 | 0.7256 | 0.7256 | 0.0 | 77.54 Neigh | 0.082133 | 0.082133 | 0.082133 | 0.0 | 8.78 Comm | 0.051817 | 0.051817 | 0.051817 | 0.0 | 5.54 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.05 Other | | 0.07567 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 798824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798824 -515.90743 -515.90743 356.85055 -91.17143 342.60892 819.11417 -515.90743 0 798900 -515.90929 -515.90929 -2.0827364 0.8500315 4.919002 -12.017243 -515.90929 0 799000 -515.9093 -515.9093 -2.8256654 -2.1687992 -4.1632128 -2.1449841 -515.9093 0 799100 -515.9093 -515.9093 0.0047019279 -0.002550671 -0.015382986 0.032039441 -515.9093 0 799200 -515.9093 -515.9093 0.0077986198 0.022786289 -0.0081377132 0.0087472837 -515.9093 0 799273 -515.9093 -515.9093 -1.0761035e-05 -8.8121434e-06 -1.3662057e-05 -9.8089045e-06 -515.9093 0 Loop time of 0.738154 on 1 procs for 449 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 = -515.907432766 -515.909304242 -515.909304242 Force two-norm initial, final = 0.734504 1.52144e-08 Force max component initial, final = 0.647247 1.07975e-08 Final line search alpha, max atom move = 1 1.07975e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59151 | 0.59151 | 0.59151 | 0.0 | 80.13 Neigh | 0.057142 | 0.057142 | 0.057142 | 0.0 | 7.74 Comm | 0.031155 | 0.031155 | 0.031155 | 0.0 | 4.22 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.05773 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 799273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799273 -515.86983 -515.86983 313.61083 3.1801779 255.07706 682.57525 -515.86983 0 799300 -515.87097 -515.87097 11.720322 93.965693 -35.422875 -23.381851 -515.87097 0 799400 -515.87107 -515.87107 -0.51649701 -11.845941 6.7775007 3.5189491 -515.87107 0 799500 -515.87107 -515.87107 -0.63588752 -0.94371412 0.68868412 -1.6526326 -515.87107 0 799600 -515.87107 -515.87107 0.05029787 -0.05968752 0.21123411 -0.00065298291 -515.87107 0 799650 -515.87107 -515.87107 -0.06534665 0.088942232 -0.14593445 -0.13904773 -515.87107 0 Loop time of 0.43428 on 1 procs for 377 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869825174 -515.87107071 -515.87107071 Force two-norm initial, final = 0.598783 0.000175602 Force max component initial, final = 0.539472 0.000115361 Final line search alpha, max atom move = 1 0.000115361 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35864 | 0.35864 | 0.35864 | 0.0 | 82.58 Neigh | 0.024039 | 0.024039 | 0.024039 | 0.0 | 5.54 Comm | 0.013086 | 0.013086 | 0.013086 | 0.0 | 3.01 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.10 Other | | 0.03799 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799650 -515.84585 -515.84585 180.13682 -76.840405 153.02435 464.22652 -515.84585 0 799700 -515.84635 -515.84635 4.5563253 17.978849 30.871326 -35.181199 -515.84635 0 799800 -515.84637 -515.84637 -2.5494406 -0.79967998 -2.9602095 -3.8884324 -515.84637 0 799900 -515.84637 -515.84637 0.71700325 0.68764356 0.64355426 0.81981194 -515.84637 0 800000 -515.84637 -515.84637 0.028022341 0.083119328 0.025092424 -0.024144727 -515.84637 0 800100 -515.84637 -515.84637 2.2337129e-05 0.00020520689 -0.00027415454 0.00013595904 -515.84637 0 800136 -515.84637 -515.84637 0.00041772758 0.00058585053 0.0003110583 0.00035627392 -515.84637 0 Loop time of 0.527337 on 1 procs for 486 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.845848896 -515.846373029 -515.846373029 Force two-norm initial, final = 0.404103 5.96865e-07 Force max component initial, final = 0.36697 4.63182e-07 Final line search alpha, max atom move = 1 4.63182e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44917 | 0.44917 | 0.44917 | 0.0 | 85.18 Neigh | 0.015534 | 0.015534 | 0.015534 | 0.0 | 2.95 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 2.88 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.09 Other | | 0.04682 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 800136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800136 -515.8338 -515.8338 92.159875 -50.04073 66.033625 260.48673 -515.8338 0 800200 -515.83392 -515.83392 5.2454305 19.695616 6.1492552 -10.10858 -515.83392 0 800300 -515.83393 -515.83393 0.38777381 0.44927304 0.58807905 0.12596933 -515.83393 0 800400 -515.83393 -515.83393 0.75880177 0.70144434 0.48110716 1.0938538 -515.83393 0 800500 -515.83393 -515.83393 0.016090906 0.052618367 0.011448591 -0.015794239 -515.83393 0 800600 -515.83393 -515.83393 -0.0034341717 -0.011801554 -0.013327202 0.014826242 -515.83393 0 800647 -515.83393 -515.83393 0.00026270066 -0.001483689 0.0014176287 0.00085416224 -515.83393 0 Loop time of 0.774115 on 1 procs for 511 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 = -515.833798617 -515.833926984 -515.833926984 Force two-norm initial, final = 0.220535 1.76582e-06 Force max component initial, final = 0.205937 1.17308e-06 Final line search alpha, max atom move = 1 1.17308e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68473 | 0.68473 | 0.68473 | 0.0 | 88.45 Neigh | 0.0127 | 0.0127 | 0.0127 | 0.0 | 1.64 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 2.01 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.06 Other | | 0.0605 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 800647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800647 -515.83398 -515.83398 34.912955 45.072753 -13.347394 73.013504 -515.83398 0 800700 -515.83399 -515.83399 0.89766423 -4.3711586 3.2929464 3.7712049 -515.83399 0 800800 -515.83399 -515.83399 0.0072420959 0.13207947 0.095871308 -0.20622449 -515.83399 0 800900 -515.83399 -515.83399 -0.00046681169 -0.0010399837 0.0011371025 -0.0014975539 -515.83399 0 800948 -515.83399 -515.83399 -2.2998025e-07 -2.0043821e-05 -3.3777795e-06 2.273166e-05 -515.83399 0 Loop time of 0.535075 on 1 procs for 301 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 = -515.833982382 -515.833991859 -515.833991859 Force two-norm initial, final = 0.0702413 2.60218e-08 Force max component initial, final = 0.0577268 1.79723e-08 Final line search alpha, max atom move = 1 1.79723e-08 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4627 | 0.4627 | 0.4627 | 0.0 | 86.47 Neigh | 0.0023582 | 0.0023582 | 0.0023582 | 0.0 | 0.44 Comm | 0.0088649 | 0.0088649 | 0.0088649 | 0.0 | 1.66 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.06 Other | | 0.06079 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800948 -515.84603 -515.84603 -25.536008 121.40686 -90.989032 -107.02585 -515.84603 0 801000 -515.84616 -515.84616 8.8818366 6.940953 9.9999884 9.7045684 -515.84616 0 801100 -515.84616 -515.84616 0.68862053 1.2095997 0.0031981735 0.85306374 -515.84616 0 801200 -515.84616 -515.84616 0.97378516 0.98188994 1.2725279 0.66693761 -515.84616 0 801300 -515.84616 -515.84616 0.14251621 0.6784799 0.64960314 -0.90053441 -515.84616 0 801392 -515.84616 -515.84616 -0.011591279 -0.011528803 -0.016616971 -0.0066280637 -515.84616 0 Loop time of 0.745841 on 1 procs for 444 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 = -515.846025556 -515.84615843 -515.84615843 Force two-norm initial, final = 0.160077 1.71387e-05 Force max component initial, final = 0.0959899 1.31382e-05 Final line search alpha, max atom move = 1 1.31382e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65874 | 0.65874 | 0.65874 | 0.0 | 88.32 Neigh | 0.0044019 | 0.0044019 | 0.0044019 | 0.0 | 0.59 Comm | 0.036381 | 0.036381 | 0.036381 | 0.0 | 4.88 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.07 Other | | 0.04573 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 801392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801392 -515.87051 -515.87051 -154.59409 23.723993 -179.41415 -308.09211 -515.87051 0 801400 -515.87094 -515.87094 19.722039 -78.402999 9.0531759 128.51594 -515.87094 0 801500 -515.87107 -515.87107 -1.6612273 1.4503863 4.5781767 -11.012245 -515.87107 0 801600 -515.87107 -515.87107 -1.2188487 -2.0764831 -0.79737146 -0.78269167 -515.87107 0 801700 -515.87107 -515.87107 -0.03893421 -0.054527077 0.0663802 -0.12865575 -515.87107 0 801800 -515.87107 -515.87107 -0.00017857236 -0.0039336959 0.0034239413 -2.5962517e-05 -515.87107 0 801900 -515.87107 -515.87107 -7.6702437e-07 -0.00010149639 4.0101184e-05 5.909413e-05 -515.87107 0 802000 -515.87107 -515.87107 -3.4320863e-08 -4.5645523e-08 -4.9016298e-08 -8.3007683e-09 -515.87107 0 802026 -515.87107 -515.87107 3.0674556e-08 6.5093158e-08 -9.4247171e-09 3.6355227e-08 -515.87107 0 Loop time of 1.01919 on 1 procs for 634 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 = -515.87051146 -515.871071204 -515.871071204 Force two-norm initial, final = 0.307606 6.77444e-11 Force max component initial, final = 0.243587 5.14587e-11 Final line search alpha, max atom move = 1 5.14587e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88938 | 0.88938 | 0.88938 | 0.0 | 87.26 Neigh | 0.014366 | 0.014366 | 0.014366 | 0.0 | 1.41 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 1.70 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.06 Other | | 0.09734 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802026 -515.90825 -515.90825 -230.38644 44.205911 -267.58509 -467.78016 -515.90825 0 802100 -515.90937 -515.90937 18.409244 26.568765 16.719816 11.939151 -515.90937 0 802200 -515.90939 -515.90939 0.042425306 2.9737812 0.028899276 -2.8754045 -515.90939 0 802300 -515.90939 -515.90939 0.96208303 -1.1892814 1.3485975 2.726933 -515.90939 0 802400 -515.90939 -515.90939 -0.49002422 0.034532272 -1.062147 -0.44245792 -515.90939 0 802484 -515.90939 -515.90939 0.00050925385 -0.0081150512 0.0089575276 0.00068528517 -515.90939 0 Loop time of 0.526305 on 1 procs for 458 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 = -515.908249704 -515.90938762 -515.90938762 Force two-norm initial, final = 0.458109 1.71896e-05 Force max component initial, final = 0.369801 7.08041e-06 Final line search alpha, max atom move = 1 7.08041e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43212 | 0.43212 | 0.43212 | 0.0 | 82.10 Neigh | 0.0321 | 0.0321 | 0.0321 | 0.0 | 6.10 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 2.87 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.09 Other | | 0.04643 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802484 -515.95577 -515.95577 -213.86774 201.12187 -329.29567 -513.42942 -515.95577 0 802500 -515.95701 -515.95701 -27.970429 -13.127212 -20.788199 -49.995874 -515.95701 0 802600 -515.95718 -515.95718 -3.3548912 -10.664591 -1.6309195 2.2308374 -515.95718 0 802700 -515.95719 -515.95719 -2.6431373 -1.8662542 -8.8899631 2.8268054 -515.95719 0 802800 -515.95719 -515.95719 0.025043341 -0.013561289 -0.0062380837 0.094929396 -515.95719 0 802900 -515.95719 -515.95719 2.5150921e-05 2.0839776e-05 3.1811041e-05 2.2801946e-05 -515.95719 0 803000 -515.95719 -515.95719 7.4015709e-07 -1.1398542e-06 3.544653e-06 -1.843276e-07 -515.95719 0 803062 -515.95719 -515.95719 -9.7269305e-09 9.3205743e-08 -2.2777979e-08 -9.9608555e-08 -515.95719 0 Loop time of 0.669955 on 1 procs for 578 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 = -515.955774751 -515.957186605 -515.957186605 Force two-norm initial, final = 0.539488 1.11865e-10 Force max component initial, final = 0.405821 7.87338e-11 Final line search alpha, max atom move = 1 7.87338e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51457 | 0.51457 | 0.51457 | 0.0 | 76.81 Neigh | 0.085934 | 0.085934 | 0.085934 | 0.0 | 12.83 Comm | 0.017908 | 0.017908 | 0.017908 | 0.0 | 2.67 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.08 Other | | 0.05087 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803062 -516.00623 -516.00623 -169.11204 336.3691 -378.50371 -465.20151 -516.00623 0 803100 -516.00749 -516.00749 22.297357 -4.2584318 15.641361 55.509142 -516.00749 0 803200 -516.00757 -516.00757 0.69074722 -0.90975329 0.60960402 2.3723909 -516.00757 0 803300 -516.00757 -516.00757 0.53896654 2.8174803 -1.0302449 -0.1703358 -516.00757 0 803400 -516.00757 -516.00757 0.06460036 0.08740612 -0.14135771 0.24775267 -516.00757 0 803500 -516.00757 -516.00757 -0.0012975073 -0.037163544 0.038327332 -0.0050563093 -516.00757 0 803600 -516.00757 -516.00757 9.9217838e-08 -2.8834155e-05 -1.2098397e-05 4.1230206e-05 -516.00757 0 803700 -516.00757 -516.00757 2.2911192e-06 -7.5685318e-06 1.1152209e-05 3.2896806e-06 -516.00757 0 803800 -516.00757 -516.00757 5.3750442e-08 5.8217571e-08 3.6758451e-08 6.6275305e-08 -516.00757 0 803808 -516.00757 -516.00757 -2.3347133e-07 -2.206464e-07 -3.4906685e-07 -1.3070075e-07 -516.00757 0 Loop time of 1.08078 on 1 procs for 746 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 = -516.006231197 -516.007566362 -516.007566362 Force two-norm initial, final = 0.572111 3.43675e-10 Force max component initial, final = 0.367642 2.75861e-10 Final line search alpha, max atom move = 1 2.75861e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86317 | 0.86317 | 0.86317 | 0.0 | 79.87 Neigh | 0.06919 | 0.06919 | 0.06919 | 0.0 | 6.40 Comm | 0.022281 | 0.022281 | 0.022281 | 0.0 | 2.06 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.07 Other | | 0.1253 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 803808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803808 -516.05083 -516.05083 -95.753798 445.2211 -413.7591 -318.7234 -516.05083 0 803900 -516.05169 -516.05169 15.406495 24.342236 0.70443524 21.172813 -516.05169 0 804000 -516.0517 -516.0517 0.043042946 -0.093525158 0.26016865 -0.037514655 -516.0517 0 804100 -516.0517 -516.0517 0.00033780839 -0.0031028617 -0.003783693 0.0078999799 -516.0517 0 804192 -516.0517 -516.0517 -1.1282983e-05 -1.5462323e-05 -1.5117766e-05 -3.2688586e-06 -516.0517 0 Loop time of 0.575685 on 1 procs for 384 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 = -516.050826496 -516.051696066 -516.051696066 Force two-norm initial, final = 0.561999 1.39221e-07 Force max component initial, final = 0.351804 3.73096e-08 Final line search alpha, max atom move = 1 3.73096e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46835 | 0.46835 | 0.46835 | 0.0 | 81.36 Neigh | 0.035721 | 0.035721 | 0.035721 | 0.0 | 6.20 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 2.22 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.08 Other | | 0.05836 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 804192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804192 -516.07872 -516.07872 -74.78383 468.37325 -446.37746 -246.34729 -516.07872 0 804200 -516.07906 -516.07906 -0.45361108 -14.327774 -5.7433492 18.71029 -516.07906 0 804300 -516.07916 -516.07916 -1.1128184 -1.4296027 -0.35238786 -1.5564645 -516.07916 0 804400 -516.07916 -516.07916 -0.19875336 0.14380447 -0.91734739 0.17728283 -516.07916 0 804500 -516.07916 -516.07916 0.28976374 0.23983471 0.37874485 0.25071167 -516.07916 0 804600 -516.07916 -516.07916 -0.0010840978 0.00075727166 0.0018037084 -0.0058132736 -516.07916 0 804658 -516.07916 -516.07916 1.1835546e-06 2.1386913e-05 -2.3941948e-05 6.1056983e-06 -516.07916 0 Loop time of 0.512681 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.078715152 -516.079156472 -516.079156472 Force two-norm initial, final = 0.554975 4.30889e-08 Force max component initial, final = 0.37007 1.89197e-08 Final line search alpha, max atom move = 1 1.89197e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42799 | 0.42799 | 0.42799 | 0.0 | 83.48 Neigh | 0.021981 | 0.021981 | 0.021981 | 0.0 | 4.29 Comm | 0.015616 | 0.015616 | 0.015616 | 0.0 | 3.05 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.04651 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 804658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804658 -516.08046 -516.08046 3.282768 465.10531 -445.67323 -9.583776 -516.08046 0 804700 -516.08054 -516.08054 0.19385898 0.15193556 0.1938161 0.23582528 -516.08054 0 804800 -516.08054 -516.08054 0.02904561 0.037883335 0.019480714 0.029772781 -516.08054 0 804803 -516.08054 -516.08054 0.017793636 0.033393264 -0.035733068 0.055720712 -516.08054 0 Loop time of 0.159124 on 1 procs for 145 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 = -516.080457298 -516.080540178 -516.080540178 Force two-norm initial, final = 0.508995 5.93413e-05 Force max component initial, final = 0.367465 4.40235e-05 Final line search alpha, max atom move = 1 4.40235e-05 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13939 | 0.13939 | 0.13939 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044293 | 0.0044293 | 0.0044293 | 0.0 | 2.78 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.10 Other | | 0.0151 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 804803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804803 -516.04726 -516.04726 51.69702 381.38889 -427.00742 200.7096 -516.04726 0 804900 -516.04773 -516.04773 -1.9620599 6.7507597 -4.4665077 -8.1704318 -516.04773 0 805000 -516.04773 -516.04773 0.53013705 2.0659207 1.9360528 -2.4115623 -516.04773 0 805100 -516.04773 -516.04773 0.10179075 0.33074493 -0.65280087 0.62742817 -516.04773 0 805200 -516.04773 -516.04773 -0.1649691 -0.36616397 -0.064197359 -0.064545962 -516.04773 0 805300 -516.04773 -516.04773 0.00022280048 2.8119804e-07 0.00078389031 -0.00011577006 -516.04773 0 805400 -516.04773 -516.04773 -1.4922293e-05 6.3369577e-05 -0.00014957859 4.144213e-05 -516.04773 0 805440 -516.04773 -516.04773 -1.0093438e-06 -3.0959511e-06 -3.2596199e-07 3.9388182e-07 -516.04773 0 Loop time of 0.867201 on 1 procs for 637 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 = -516.047262453 -516.047732117 -516.047732117 Force two-norm initial, final = 0.491998 3.77349e-09 Force max component initial, final = 0.337365 2.4457e-09 Final line search alpha, max atom move = 1 2.4457e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76545 | 0.76545 | 0.76545 | 0.0 | 88.27 Neigh | 0.014329 | 0.014329 | 0.014329 | 0.0 | 1.65 Comm | 0.020712 | 0.020712 | 0.020712 | 0.0 | 2.39 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.08 Other | | 0.06587 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 805440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805440 -515.97567 -515.97567 233.99738 331.33928 -358.45475 729.10762 -515.97567 0 805500 -515.97818 -515.97818 19.581849 59.26764 19.164016 -19.686109 -515.97818 0 805600 -515.97824 -515.97824 -1.1684865 -1.1095333 3.0145345 -5.4104606 -515.97824 0 805700 -515.97824 -515.97824 -0.12449453 -0.24791141 -0.32601606 0.20044387 -515.97824 0 805797 -515.97824 -515.97824 4.5124726e-05 0.0080588021 -0.0092170295 0.0012936015 -515.97824 0 Loop time of 0.592238 on 1 procs for 357 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 = -515.975668006 -515.978237198 -515.978237198 Force two-norm initial, final = 0.738658 1.13997e-05 Force max component initial, final = 0.576071 7.2849e-06 Final line search alpha, max atom move = 1 7.2849e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4803 | 0.4803 | 0.4803 | 0.0 | 81.10 Neigh | 0.050608 | 0.050608 | 0.050608 | 0.0 | 8.55 Comm | 0.013274 | 0.013274 | 0.013274 | 0.0 | 2.24 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.06 Other | | 0.04762 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 805797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805797 -515.87067 -515.87067 427.88756 262.75167 -259.9713 1280.8823 -515.87067 0 805800 -515.87231 -515.87231 733.663 -300.62522 310.91033 2190.7039 -515.87231 0 805900 -515.87697 -515.87697 -16.213329 11.401382 -31.770492 -28.270878 -515.87697 0 806000 -515.87699 -515.87699 -1.6845406 1.0074794 -3.417321 -2.6437802 -515.87699 0 806100 -515.87699 -515.87699 -0.081637531 -0.26338249 0.12445123 -0.10598133 -515.87699 0 806200 -515.87699 -515.87699 -0.00082377729 -0.013204254 0.0090879138 0.0016450084 -515.87699 0 806300 -515.87699 -515.87699 -5.3294143e-07 -1.0316298e-05 -1.3640006e-05 2.235748e-05 -515.87699 0 806400 -515.87699 -515.87699 6.5877118e-09 7.1558102e-09 1.1934763e-09 1.1413849e-08 -515.87699 0 806460 -515.87699 -515.87699 -9.9708906e-09 4.2339585e-09 -1.9255187e-08 -1.4891443e-08 -515.87699 0 Loop time of 0.903124 on 1 procs for 663 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 = -515.870672177 -515.876993936 -515.876993936 Force two-norm initial, final = 1.12444 1.97514e-11 Force max component initial, final = 1.0122 1.52226e-11 Final line search alpha, max atom move = 1 1.52226e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72574 | 0.72574 | 0.72574 | 0.0 | 80.36 Neigh | 0.032789 | 0.032789 | 0.032789 | 0.0 | 3.63 Comm | 0.046074 | 0.046074 | 0.046074 | 0.0 | 5.10 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.08 Other | | 0.09765 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 806460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806460 -515.74468 -515.74468 583.2824 186.85544 -152.02677 1715.0185 -515.74468 0 806500 -515.75411 -515.75411 -36.219869 -83.974707 -105.44147 80.75657 -515.75411 0 806600 -515.75467 -515.75467 -4.1525489 -1.3742174 -5.7199704 -5.3634589 -515.75467 0 806700 -515.75468 -515.75468 0.47367872 0.60937469 0.10370258 0.70795889 -515.75468 0 806800 -515.75468 -515.75468 -0.095289685 -0.35337364 0.24633424 -0.17882965 -515.75468 0 806900 -515.75468 -515.75468 -0.21330734 -0.13510545 -0.42261005 -0.082206507 -515.75468 0 807000 -515.75468 -515.75468 -0.0035339542 -0.0064126295 -3.9320123e-05 -0.004149913 -515.75468 0 807036 -515.75468 -515.75468 -1.5174614e-05 -4.3463045e-05 -4.1418586e-05 3.9357789e-05 -515.75468 0 Loop time of 0.816885 on 1 procs for 576 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 = -515.744681532 -515.754680907 -515.754680907 Force two-norm initial, final = 1.45649 1.50841e-07 Force max component initial, final = 1.3557 3.43736e-08 Final line search alpha, max atom move = 1 3.43736e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65824 | 0.65824 | 0.65824 | 0.0 | 80.58 Neigh | 0.049483 | 0.049483 | 0.049483 | 0.0 | 6.06 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 2.62 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.08 Other | | 0.08705 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807036 -515.6109 -515.6109 673.48496 130.77562 -63.277551 1952.9568 -515.6109 0 807100 -515.62294 -515.62294 94.769996 85.427431 50.4738 148.40876 -515.62294 0 807200 -515.62323 -515.62323 -5.9694894 -18.209547 -1.5593373 1.8604157 -515.62323 0 807300 -515.62323 -515.62323 -1.7199199 1.3281554 2.8539679 -9.3418831 -515.62323 0 807400 -515.62323 -515.62323 0.35621129 0.41868377 -0.014616224 0.66456631 -515.62323 0 807500 -515.62323 -515.62323 -0.04892592 -0.03434459 -0.038768044 -0.073665128 -515.62323 0 807600 -515.62323 -515.62323 0.00020769925 0.0002029679 0.00020992313 0.00021020673 -515.62323 0 807614 -515.62323 -515.62323 1.1121136e-05 -0.00021261769 -0.00019265397 0.00043863506 -515.62323 0 Loop time of 0.665457 on 1 procs for 578 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.610904799 -515.623233056 -515.623233056 Force two-norm initial, final = 1.64531 5.2537e-07 Force max component initial, final = 1.5444 3.46836e-07 Final line search alpha, max atom move = 1 3.46836e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53353 | 0.53353 | 0.53353 | 0.0 | 80.17 Neigh | 0.054376 | 0.054376 | 0.054376 | 0.0 | 8.17 Comm | 0.020904 | 0.020904 | 0.020904 | 0.0 | 3.14 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.09 Other | | 0.05596 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 111 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 : 807614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807614 -515.47969 -515.47969 659.39884 -6.1878134 -41.659113 2026.0434 -515.47969 0 807700 -515.49234 -515.49234 -18.125485 -37.478246 62.050391 -78.948601 -515.49234 0 807800 -515.49242 -515.49242 -1.8374166 -2.5951097 -0.76344072 -2.1536994 -515.49242 0 807900 -515.49242 -515.49242 -0.2481551 -0.28327747 -0.43770637 -0.023481465 -515.49242 0 807993 -515.49242 -515.49242 0.14770952 0.26104643 0.055651594 0.12643055 -515.49242 0 Loop time of 0.6199 on 1 procs for 379 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.479688181 -515.492418075 -515.492418075 Force two-norm initial, final = 1.69921 0.000241721 Force max component initial, final = 1.60296 0.000206661 Final line search alpha, max atom move = 1 0.000206661 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46324 | 0.46324 | 0.46324 | 0.0 | 74.73 Neigh | 0.0994 | 0.0994 | 0.0994 | 0.0 | 16.03 Comm | 0.018861 | 0.018861 | 0.018861 | 0.0 | 3.04 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.06 Other | | 0.03793 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 807993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807993 -515.35684 -515.35684 661.22879 -37.111345 13.928502 2006.8692 -515.35684 0 808000 -515.3655 -515.3655 483.29875 63.368155 271.93204 1114.5961 -515.3655 0 808100 -515.3689 -515.3689 -52.510838 -153.39934 -52.394287 48.261114 -515.3689 0 808200 -515.36897 -515.36897 2.763339 1.077701 3.1265508 4.0857651 -515.36897 0 808300 -515.36897 -515.36897 -1.7031795 -1.3649614 -1.9914863 -1.7530907 -515.36897 0 808400 -515.36897 -515.36897 0.88145174 0.31305011 2.1275785 0.20372658 -515.36897 0 808500 -515.36897 -515.36897 0.39333919 0.78464948 -0.01802953 0.41339763 -515.36897 0 808600 -515.36897 -515.36897 0.1602265 -0.0022932464 0.31429637 0.16867638 -515.36897 0 808700 -515.36897 -515.36897 0.11171879 0.12592682 0.13087791 0.07835165 -515.36897 0 808747 -515.36897 -515.36897 -0.010504975 -0.0120947 -0.01099532 -0.0084249047 -515.36897 0 Loop time of 1.12332 on 1 procs for 754 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 = -515.356844944 -515.36897001 -515.36897001 Force two-norm initial, final = 1.6802 1.71302e-05 Force max component initial, final = 1.58854 9.57951e-06 Final line search alpha, max atom move = 1 9.57951e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95093 | 0.95093 | 0.95093 | 0.0 | 84.65 Neigh | 0.051697 | 0.051697 | 0.051697 | 0.0 | 4.60 Comm | 0.026542 | 0.026542 | 0.026542 | 0.0 | 2.36 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.07 Other | | 0.09317 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808747 -515.24577 -515.24577 574.57726 -143.68693 13.159571 1854.2591 -515.24577 0 808800 -515.25578 -515.25578 -56.345717 -121.82062 -12.066797 -35.149737 -515.25578 0 808900 -515.256 -515.256 1.5042994 2.3889994 1.3640842 0.75981454 -515.256 0 809000 -515.25601 -515.25601 -0.19769951 -0.14243672 -0.49574368 0.045081864 -515.25601 0 809100 -515.25601 -515.25601 0.40124845 -0.488079 0.87826919 0.81355515 -515.25601 0 809200 -515.25601 -515.25601 0.0012898084 0.0014922385 -8.3635385e-05 0.002460822 -515.25601 0 809268 -515.25601 -515.25601 0.00061153939 0.00055263331 0.0018801986 -0.00059821379 -515.25601 0 Loop time of 0.785951 on 1 procs for 521 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 = -515.245773839 -515.256008022 -515.256008022 Force two-norm initial, final = 1.55465 2.33749e-06 Force max component initial, final = 1.46845 1.48957e-06 Final line search alpha, max atom move = 1 1.48957e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55891 | 0.55891 | 0.55891 | 0.0 | 71.11 Neigh | 0.080593 | 0.080593 | 0.080593 | 0.0 | 10.25 Comm | 0.056482 | 0.056482 | 0.056482 | 0.0 | 7.19 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.06 Other | | 0.08935 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809268 -515.2707 -515.2707 -32.257761 -0.84676549 86.050979 -181.9775 -515.2707 0 809300 -515.27081 -515.27081 -14.154179 -23.113263 -10.477334 -8.8719393 -515.27081 0 809400 -515.27082 -515.27082 -2.8457509 -2.7713328 -4.6345036 -1.1314164 -515.27082 0 809500 -515.27082 -515.27082 0.017313213 0.034277465 0.013796685 0.0038654875 -515.27082 0 809600 -515.27082 -515.27082 0.00068279234 -0.00035128346 0.0024329222 -3.3261723e-05 -515.27082 0 809700 -515.27082 -515.27082 2.6503126e-08 4.0868321e-07 -3.0327562e-07 -2.5898209e-08 -515.27082 0 809717 -515.27082 -515.27082 -2.3716351e-08 -4.6014122e-08 9.054602e-09 -3.4189532e-08 -515.27082 0 Loop time of 0.743424 on 1 procs for 449 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 = -515.270703036 -515.270819578 -515.270819578 Force two-norm initial, final = 0.167198 7.18133e-11 Force max component initial, final = 0.144177 3.64549e-11 Final line search alpha, max atom move = 1 3.64549e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63615 | 0.63615 | 0.63615 | 0.0 | 85.57 Neigh | 0.016849 | 0.016849 | 0.016849 | 0.0 | 2.27 Comm | 0.027529 | 0.027529 | 0.027529 | 0.0 | 3.70 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.07 Other | | 0.06226 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 809717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809717 -515.1631 -515.1631 528.5729 -136.57407 54.348069 1667.9447 -515.1631 0 809800 -515.17131 -515.17131 -12.094408 -5.44423 -34.44102 3.6020254 -515.17131 0 809900 -515.17138 -515.17138 -0.56319939 -0.49109337 -0.59221732 -0.60628749 -515.17138 0 810000 -515.17138 -515.17138 -0.46235669 -0.41137206 -0.25704968 -0.71864835 -515.17138 0 810100 -515.17138 -515.17138 0.3804477 1.1979733 0.11414118 -0.17077134 -515.17138 0 810200 -515.17138 -515.17138 0.15392846 0.019020253 0.20148901 0.24127612 -515.17138 0 810300 -515.17138 -515.17138 0.20998083 0.27106544 0.023808229 0.33506882 -515.17138 0 810400 -515.17138 -515.17138 0.11031811 0.010085286 0.13285125 0.18801778 -515.17138 0 810500 -515.17138 -515.17138 -0.016465896 0.045614883 -0.047484905 -0.047527667 -515.17138 0 810600 -515.17138 -515.17138 -7.6241692e-05 -0.00058788569 -3.5898391e-05 0.00039505901 -515.17138 0 810700 -515.17138 -515.17138 -9.2000813e-07 2.9204028e-06 4.3904669e-07 -6.1194739e-06 -515.17138 0 810773 -515.17138 -515.17138 6.6231984e-08 6.131578e-08 6.1336991e-08 7.6043182e-08 -515.17138 0 Loop time of 1.60821 on 1 procs for 1056 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 = -515.163103298 -515.171377454 -515.171377454 Force two-norm initial, final = 1.39845 1.15183e-10 Force max component initial, final = 1.32143 6.02414e-11 Final line search alpha, max atom move = 1 6.02414e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3456 | 1.3456 | 1.3456 | 0.0 | 83.67 Neigh | 0.058861 | 0.058861 | 0.058861 | 0.0 | 3.66 Comm | 0.057646 | 0.057646 | 0.057646 | 0.0 | 3.58 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.07 Other | | 0.1449 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 810773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810773 -515.07947 -515.07947 444.07018 -119.82935 9.5556553 1442.4842 -515.07947 0 810800 -515.08501 -515.08501 -223.29511 -135.66457 -217.08037 -317.14039 -515.08501 0 810900 -515.08563 -515.08563 -31.024154 -27.055251 -18.128857 -47.888353 -515.08563 0 811000 -515.08564 -515.08564 -3.0604619 -3.3888628 -3.4667194 -2.3258034 -515.08564 0 811100 -515.08564 -515.08564 -1.4230996 -1.417804 -1.8705861 -0.9809088 -515.08564 0 811200 -515.08564 -515.08564 -0.0013217823 2.5059152e-05 -0.0035213059 -0.00046910003 -515.08564 0 811300 -515.08564 -515.08564 6.8312368e-06 3.0135896e-05 3.9544316e-06 -1.3596617e-05 -515.08564 0 811351 -515.08564 -515.08564 2.3272118e-07 9.7574616e-07 -8.4350334e-07 5.6592073e-07 -515.08564 0 Loop time of 0.825187 on 1 procs for 578 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 = -515.079468201 -515.085635858 -515.085635858 Force two-norm initial, final = 1.20825 1.16297e-09 Force max component initial, final = 1.14329 7.73697e-10 Final line search alpha, max atom move = 1 7.73697e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60244 | 0.60244 | 0.60244 | 0.0 | 73.01 Neigh | 0.1267 | 0.1267 | 0.1267 | 0.0 | 15.35 Comm | 0.016958 | 0.016958 | 0.016958 | 0.0 | 2.06 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.07 Other | | 0.07842 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811351 -515.00972 -515.00972 387.84681 -79.460749 21.608461 1221.3927 -515.00972 0 811400 -515.01399 -515.01399 -33.623652 -34.855257 34.451523 -100.46722 -515.01399 0 811500 -515.01416 -515.01416 3.102366 -2.688563 4.6576805 7.3379806 -515.01416 0 811600 -515.01416 -515.01416 -0.55598897 1.3200098 -0.83566077 -2.1523159 -515.01416 0 811700 -515.01416 -515.01416 -0.00067251291 -0.012321893 0.0039631676 0.0063411863 -515.01416 0 811800 -515.01416 -515.01416 -6.7180236e-05 -4.2216973e-05 -6.2259398e-05 -9.7064337e-05 -515.01416 0 811900 -515.01416 -515.01416 9.357648e-09 1.6642581e-08 8.0510299e-09 3.3793333e-09 -515.01416 0 811957 -515.01416 -515.01416 6.3460606e-10 1.2414598e-09 -3.2945607e-09 3.9569191e-09 -515.01416 0 Loop time of 0.806017 on 1 procs for 606 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 = -515.009721549 -515.014164838 -515.014164838 Force two-norm initial, final = 1.02144 7.24842e-12 Force max component initial, final = 0.968398 3.13718e-12 Final line search alpha, max atom move = 1 3.13718e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69234 | 0.69234 | 0.69234 | 0.0 | 85.90 Neigh | 0.028941 | 0.028941 | 0.028941 | 0.0 | 3.59 Comm | 0.033865 | 0.033865 | 0.033865 | 0.0 | 4.20 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.07 Other | | 0.05022 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 811957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811957 -514.95444 -514.95444 333.11867 -25.160546 31.15149 993.36506 -514.95444 0 812000 -514.95727 -514.95727 23.482788 31.534195 65.380049 -26.465878 -514.95727 0 812100 -514.95741 -514.95741 -4.8479182 -0.51327613 -10.493644 -3.5368344 -514.95741 0 812200 -514.95741 -514.95741 1.4119529 1.3713231 1.5757621 1.2887734 -514.95741 0 812300 -514.95741 -514.95741 -0.18873274 -0.23519616 -0.13709399 -0.19390809 -514.95741 0 812400 -514.95741 -514.95741 0.053859144 0.18101143 0.018327097 -0.037761091 -514.95741 0 812500 -514.95741 -514.95741 0.00028141495 -2.1698967e-05 0.00039995476 0.00046598907 -514.95741 0 812541 -514.95741 -514.95741 -3.3553403e-05 -1.2445615e-05 -3.8454036e-05 -4.9760558e-05 -514.95741 0 Loop time of 0.776622 on 1 procs for 584 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 = -514.954439223 -514.957408574 -514.957408574 Force two-norm initial, final = 0.829316 1.88436e-07 Force max component initial, final = 0.787853 5.16894e-08 Final line search alpha, max atom move = 1 5.16894e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66864 | 0.66864 | 0.66864 | 0.0 | 86.10 Neigh | 0.038661 | 0.038661 | 0.038661 | 0.0 | 4.98 Comm | 0.01803 | 0.01803 | 0.01803 | 0.0 | 2.32 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.07 Other | | 0.0506 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 812541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812541 -514.91384 -514.91384 283.17978 42.803109 39.646789 767.08945 -514.91384 0 812600 -514.91559 -514.91559 47.720521 19.039433 86.475957 37.646174 -514.91559 0 812700 -514.91563 -514.91563 0.047113608 -2.9662411 1.4351191 1.6724628 -514.91563 0 812800 -514.91563 -514.91563 0.060869984 -0.22453297 0.36839668 0.038746248 -514.91563 0 812900 -514.91563 -514.91563 0.00051027094 0.0010501097 0.00091490153 -0.00043419847 -514.91563 0 812954 -514.91563 -514.91563 0.00065121209 0.0007751484 0.00063386974 0.00054461814 -514.91563 0 Loop time of 0.50523 on 1 procs for 413 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 = -514.913838337 -514.91563335 -514.91563335 Force two-norm initial, final = 0.641369 9.07673e-07 Force max component initial, final = 0.608558 6.15089e-07 Final line search alpha, max atom move = 1 6.15089e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39037 | 0.39037 | 0.39037 | 0.0 | 77.27 Neigh | 0.032892 | 0.032892 | 0.032892 | 0.0 | 6.51 Comm | 0.029741 | 0.029741 | 0.029741 | 0.0 | 5.89 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.08 Other | | 0.05171 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 812954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812954 -514.88819 -514.88819 235.27162 113.53748 48.010814 544.26657 -514.88819 0 813000 -514.88907 -514.88907 -0.19310201 2.9479505 14.226397 -17.753653 -514.88907 0 813100 -514.8891 -514.8891 0.22401761 0.77278984 0.51788535 -0.61862235 -514.8891 0 813200 -514.8891 -514.8891 0.33832361 0.57882802 0.85671448 -0.42057166 -514.8891 0 813300 -514.8891 -514.8891 0.30174661 0.23236818 0.73764909 -0.064777446 -514.8891 0 813400 -514.8891 -514.8891 0.02740535 0.16212475 0.12420847 -0.20411717 -514.8891 0 813500 -514.8891 -514.8891 0.0013252857 0.0022912021 0.00047314512 0.00121151 -514.8891 0 813571 -514.8891 -514.8891 -2.3490617e-05 -1.806424e-05 -1.9996315e-05 -3.2411295e-05 -514.8891 0 Loop time of 0.950811 on 1 procs for 617 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 = -514.888187132 -514.889099997 -514.889099997 Force two-norm initial, final = 0.464085 3.76621e-08 Force max component initial, final = 0.431885 2.57198e-08 Final line search alpha, max atom move = 1 2.57198e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76597 | 0.76597 | 0.76597 | 0.0 | 80.56 Neigh | 0.053411 | 0.053411 | 0.053411 | 0.0 | 5.62 Comm | 0.032108 | 0.032108 | 0.032108 | 0.0 | 3.38 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.06 Other | | 0.09863 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 813571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813571 -514.87564 -514.87564 104.25751 -10.436926 55.879136 267.33032 -514.87564 0 813600 -514.87585 -514.87585 7.6466719 0.24388896 2.9016514 19.794475 -514.87585 0 813700 -514.87587 -514.87587 -1.5880555 0.20890444 -2.3207345 -2.6523364 -514.87587 0 813800 -514.87587 -514.87587 -0.73293591 -0.73182038 -1.2701646 -0.19682273 -514.87587 0 813900 -514.87587 -514.87587 -0.34112534 -0.052718058 -0.83583855 -0.13481942 -514.87587 0 814000 -514.87587 -514.87587 0.0015474243 0.0056748367 -0.0025751796 0.0015426158 -514.87587 0 814062 -514.87587 -514.87587 0.00025615148 0.00038171071 -0.00039286526 0.00077960899 -514.87587 0 Loop time of 0.650533 on 1 procs for 491 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 = -514.875644255 -514.875870362 -514.875870362 Force two-norm initial, final = 0.227439 1.0136e-06 Force max component initial, final = 0.212171 6.18754e-07 Final line search alpha, max atom move = 1 6.18754e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54663 | 0.54663 | 0.54663 | 0.0 | 84.03 Neigh | 0.02025 | 0.02025 | 0.02025 | 0.0 | 3.11 Comm | 0.014039 | 0.014039 | 0.014039 | 0.0 | 2.16 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.07 Other | | 0.06908 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 814062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814062 -514.87457 -514.87457 14.64369 10.708861 5.0860086 28.136199 -514.87457 0 814100 -514.87457 -514.87457 0.81146052 -0.042538812 4.5109368 -2.0340164 -514.87457 0 814200 -514.87457 -514.87457 -0.62624057 -0.71170946 -0.055192309 -1.1118199 -514.87457 0 814300 -514.87457 -514.87457 -0.071690987 -0.09872715 -0.30177993 0.18543412 -514.87457 0 814400 -514.87457 -514.87457 -0.091637476 0.070756524 -0.085558795 -0.26011016 -514.87457 0 814500 -514.87457 -514.87457 -0.00073649365 0.0017914129 0.0028938297 -0.0068947235 -514.87457 0 814516 -514.87457 -514.87457 -0.0011624779 0.0071622921 -0.0082209186 -0.0024288072 -514.87457 0 Loop time of 0.569117 on 1 procs for 454 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 = -514.874569537 -514.874572143 -514.874572143 Force two-norm initial, final = 0.0253064 8.90388e-06 Force max component initial, final = 0.0223327 6.52529e-06 Final line search alpha, max atom move = 1 6.52529e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50047 | 0.50047 | 0.50047 | 0.0 | 87.94 Neigh | 0.0024552 | 0.0024552 | 0.0024552 | 0.0 | 0.43 Comm | 0.011908 | 0.011908 | 0.011908 | 0.0 | 2.09 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.07 Other | | 0.05377 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 814516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814516 -514.88508 -514.88508 -92.220301 19.694135 -77.407391 -218.94765 -514.88508 0 814600 -514.88524 -514.88524 -1.9294459 -2.8703692 -1.3126615 -1.6053071 -514.88524 0 814700 -514.88524 -514.88524 -1.041265 -0.6267059 -1.3242813 -1.1728078 -514.88524 0 814800 -514.88524 -514.88524 -1.891377 -2.5826129 -1.8573062 -1.234212 -514.88524 0 814900 -514.88524 -514.88524 0.0014634906 0.046923139 0.052752769 -0.095285436 -514.88524 0 815000 -514.88524 -514.88524 0.12373861 0.072845247 0.18164942 0.11672116 -514.88524 0 815062 -514.88524 -514.88524 0.00029775122 0.00016142099 0.0006571524 7.4680284e-05 -514.88524 0 Loop time of 1.19213 on 1 procs for 546 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 = -514.885082123 -514.885238231 -514.885238231 Force two-norm initial, final = 0.193188 1.16596e-06 Force max component initial, final = 0.173788 5.21586e-07 Final line search alpha, max atom move = 1 5.21586e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98257 | 0.98257 | 0.98257 | 0.0 | 82.42 Neigh | 0.019172 | 0.019172 | 0.019172 | 0.0 | 1.61 Comm | 0.044188 | 0.044188 | 0.044188 | 0.0 | 3.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.05 Other | | 0.1455 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815062 -514.90797 -514.90797 -196.97077 -59.98346 -69.901803 -461.02703 -514.90797 0 815100 -514.90864 -514.90864 7.0408287 8.4877882 5.2316803 7.4030177 -514.90864 0 815200 -514.90867 -514.90867 -3.465337 -2.9377964 -3.4185947 -4.0396198 -514.90867 0 815300 -514.90867 -514.90867 1.5478324 2.4530927 0.34630791 1.8440965 -514.90867 0 815400 -514.90867 -514.90867 -0.24006702 0.15569723 0.1757146 -1.0516129 -514.90867 0 815500 -514.90867 -514.90867 -1.0490599e-05 0.0049801056 -0.0063130757 0.0013014983 -514.90867 0 815547 -514.90867 -514.90867 -1.5755463e-05 0.00037637652 1.271373e-05 -0.00043635664 -514.90867 0 Loop time of 0.603904 on 1 procs for 485 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.907970249 -514.908673649 -514.908673649 Force two-norm initial, final = 0.391285 7.98902e-07 Force max component initial, final = 0.365909 3.46319e-07 Final line search alpha, max atom move = 1 3.46319e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47627 | 0.47627 | 0.47627 | 0.0 | 78.87 Neigh | 0.052662 | 0.052662 | 0.052662 | 0.0 | 8.72 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 2.47 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.08 Other | | 0.05947 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 815547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815547 -514.9458 -514.9458 -260.81256 -48.136082 -61.63153 -672.67006 -514.9458 0 815600 -514.94728 -514.94728 -11.086496 -18.70079 -12.989205 -1.569495 -514.94728 0 815700 -514.94732 -514.94732 3.1161965 2.2704107 3.6477417 3.4304372 -514.94732 0 815800 -514.94733 -514.94733 0.84804077 1.2893038 0.18727926 1.0675393 -514.94733 0 815900 -514.94733 -514.94733 0.19410309 -0.93618207 1.414977 0.10351429 -514.94733 0 816000 -514.94733 -514.94733 -0.034960357 -0.090288603 -0.042271819 0.027679351 -514.94733 0 816100 -514.94733 -514.94733 -2.0901233e-06 0.00011464686 1.0479258e-05 -0.00013139649 -514.94733 0 816200 -514.94733 -514.94733 2.3416868e-06 4.1203339e-06 4.0587004e-06 -1.153974e-06 -514.94733 0 816229 -514.94733 -514.94733 -8.7744611e-07 -8.0482817e-07 -7.5329322e-07 -1.0742169e-06 -514.94733 0 Loop time of 0.998139 on 1 procs for 682 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 = -514.945803436 -514.947326141 -514.947326141 Force two-norm initial, final = 0.564675 1.22638e-09 Force max component initial, final = 0.533799 8.52432e-10 Final line search alpha, max atom move = 1 8.52432e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77824 | 0.77824 | 0.77824 | 0.0 | 77.97 Neigh | 0.096304 | 0.096304 | 0.096304 | 0.0 | 9.65 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 2.53 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.08 Other | | 0.09743 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 123 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 : 816229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816229 -514.99858 -514.99858 -297.88278 19.981676 -53.205461 -860.42454 -514.99858 0 816300 -515.00104 -515.00104 107.20253 57.354078 141.19028 123.06324 -515.00104 0 816400 -515.00111 -515.00111 -5.4808891 -2.464526 -8.6472792 -5.330862 -515.00111 0 816500 -515.00111 -515.00111 -0.29272213 -0.14014759 -0.428926 -0.30909281 -515.00111 0 816600 -515.00111 -515.00111 0.019302146 0.059351006 0.034658945 -0.036103511 -515.00111 0 816700 -515.00111 -515.00111 0.00020376578 0.0003768183 0.00020359953 3.0879494e-05 -515.00111 0 816753 -515.00111 -515.00111 -1.1768646e-05 -0.00010018155 -8.6184405e-05 0.00015106002 -515.00111 0 Loop time of 0.968425 on 1 procs for 524 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.998576122 -515.001113942 -515.001113942 Force two-norm initial, final = 0.719872 2.25716e-07 Force max component initial, final = 0.682639 1.19848e-07 Final line search alpha, max atom move = 1 1.19848e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81055 | 0.81055 | 0.81055 | 0.0 | 83.70 Neigh | 0.041921 | 0.041921 | 0.041921 | 0.0 | 4.33 Comm | 0.030847 | 0.030847 | 0.030847 | 0.0 | 3.19 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.06 Other | | 0.08442 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 816753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816753 -515.06599 -515.06599 -337.53012 74.368275 -44.263729 -1042.6949 -515.06599 0 816800 -515.06962 -515.06962 10.500709 -29.205689 -3.6927303 64.400545 -515.06962 0 816900 -515.06979 -515.06979 -2.7893957 -3.2485744 -5.6474537 0.52784092 -515.06979 0 817000 -515.06979 -515.06979 0.62093751 1.0562744 0.5974331 0.20910505 -515.06979 0 817100 -515.06979 -515.06979 1.05906 0.48776344 1.9423578 0.7470589 -515.06979 0 817200 -515.06979 -515.06979 -0.095236403 0.28222252 -0.7322357 0.16430397 -515.06979 0 817300 -515.06979 -515.06979 0.16528797 0.25294282 0.057568021 0.18535305 -515.06979 0 817400 -515.06979 -515.06979 0.50214635 0.69252231 0.11380003 0.70011673 -515.06979 0 817500 -515.06979 -515.06979 -0.11734222 -0.32876565 0.24508804 -0.26834904 -515.06979 0 817600 -515.06979 -515.06979 -0.0079646552 -0.049557285 0.015389514 0.010273805 -515.06979 0 817700 -515.06979 -515.06979 -0.00043744705 -0.00062384738 0.0008713136 -0.0015598074 -515.06979 0 817800 -515.06979 -515.06979 -1.9025681e-05 1.6465165e-05 -6.1819825e-05 -1.1722384e-05 -515.06979 0 817900 -515.06979 -515.06979 -1.5030454e-07 -1.0470874e-07 -1.2630286e-07 -2.1990202e-07 -515.06979 0 817981 -515.06979 -515.06979 -1.5703156e-08 -2.1504938e-08 -5.8798409e-09 -1.972469e-08 -515.06979 0 Loop time of 2.19032 on 1 procs for 1228 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 = -515.065990518 -515.069794045 -515.069794045 Force two-norm initial, final = 0.873976 3.28513e-11 Force max component initial, final = 0.827029 1.70508e-11 Final line search alpha, max atom move = 1 1.70508e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7685 | 1.7685 | 1.7685 | 0.0 | 80.74 Neigh | 0.13296 | 0.13296 | 0.13296 | 0.0 | 6.07 Comm | 0.067517 | 0.067517 | 0.067517 | 0.0 | 3.08 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.06 Other | | 0.2198 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817981 -515.14769 -515.14769 -391.0814 108.65528 -33.586902 -1248.3126 -515.14769 0 818000 -515.15194 -515.15194 30.414523 -54.80513 -15.856518 161.90522 -515.15194 0 818100 -515.15297 -515.15297 -14.065105 -29.400683 -2.1000064 -10.694625 -515.15297 0 818200 -515.15298 -515.15298 0.43631616 4.0254082 -3.2478939 0.53143424 -515.15298 0 818300 -515.15298 -515.15298 -0.45246231 0.50387025 -1.2544083 -0.6068489 -515.15298 0 818400 -515.15298 -515.15298 -0.00071990274 0.0012278302 -0.0044162371 0.0010286986 -515.15298 0 818500 -515.15298 -515.15298 -0.00023480947 0.00039929937 -0.0010223297 -8.1398047e-05 -515.15298 0 818600 -515.15298 -515.15298 -9.5540536e-06 -1.042596e-05 -1.2795035e-05 -5.4411666e-06 -515.15298 0 818700 -515.15298 -515.15298 8.8166386e-08 1.4089541e-07 5.7231027e-08 6.6372722e-08 -515.15298 0 818770 -515.15298 -515.15298 -1.9885118e-08 2.6379951e-08 -9.7431773e-09 -7.6292127e-08 -515.15298 0 Loop time of 1.83463 on 1 procs for 789 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 = -515.147689855 -515.152983663 -515.152983663 Force two-norm initial, final = 1.04561 9.04657e-11 Force max component initial, final = 0.989815 6.04972e-11 Final line search alpha, max atom move = 1 6.04972e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5832 | 1.5832 | 1.5832 | 0.0 | 86.30 Neigh | 0.05766 | 0.05766 | 0.05766 | 0.0 | 3.14 Comm | 0.0263 | 0.0263 | 0.0263 | 0.0 | 1.43 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.05 Other | | 0.1664 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 818770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818770 -515.2428 -515.2428 -482.81274 109.30776 -51.802907 -1505.9431 -515.2428 0 818800 -515.24955 -515.24955 27.260254 21.352703 42.122936 18.305122 -515.24955 0 818900 -515.25006 -515.25006 25.764104 8.6479282 -14.931777 83.576161 -515.25006 0 819000 -515.25009 -515.25009 -1.4739179 -0.97824644 -1.3715926 -2.0719145 -515.25009 0 819100 -515.25009 -515.25009 -0.13994878 -0.032724523 0.28389796 -0.67101979 -515.25009 0 819200 -515.25009 -515.25009 0.00097558023 -0.0057384271 0.0055253431 0.0031398247 -515.25009 0 819300 -515.25009 -515.25009 0.00027471682 -0.0017477415 -0.000336802 0.0029086939 -515.25009 0 819358 -515.25009 -515.25009 3.5744122e-05 3.9591927e-05 4.9722704e-05 1.7917736e-05 -515.25009 0 Loop time of 1.57014 on 1 procs for 588 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 = -515.242802006 -515.250089467 -515.250089467 Force two-norm initial, final = 1.25585 5.52811e-08 Force max component initial, final = 1.19368 3.93991e-08 Final line search alpha, max atom move = 1 3.93991e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2051 | 1.2051 | 1.2051 | 0.0 | 76.75 Neigh | 0.21082 | 0.21082 | 0.21082 | 0.0 | 13.43 Comm | 0.072317 | 0.072317 | 0.072317 | 0.0 | 4.61 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.05 Other | | 0.08103 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 160 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 : 819358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819358 -515.35071 -515.35071 -562.1172 96.14609 -57.835106 -1724.6626 -515.35071 0 819400 -515.35966 -515.35966 -32.15795 -14.189894 -12.170332 -70.113624 -515.35966 0 819500 -515.3601 -515.3601 -1.190262 3.0326152 -6.4458158 -0.1575853 -515.3601 0 819600 -515.36011 -515.36011 1.222929 -0.42580645 4.6588626 -0.56426908 -515.36011 0 819700 -515.36011 -515.36011 -0.61701226 -1.4464384 -1.7146258 1.3100275 -515.36011 0 819800 -515.36011 -515.36011 0.08748116 0.064560563 0.37385605 -0.17597313 -515.36011 0 819900 -515.36011 -515.36011 0.14258412 0.39185264 0.12406994 -0.088170209 -515.36011 0 820000 -515.36011 -515.36011 0.099255501 0.078053489 0.28159341 -0.061880399 -515.36011 0 820100 -515.36011 -515.36011 0.1350447 0.14299641 0.11543222 0.14670547 -515.36011 0 820131 -515.36011 -515.36011 -0.00054606639 0.00099654729 -0.00018647853 -0.0024482679 -515.36011 0 Loop time of 1.30038 on 1 procs for 773 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350708653 -515.360106696 -515.360106696 Force two-norm initial, final = 1.43388 8.1716e-06 Force max component initial, final = 1.36651 1.94002e-06 Final line search alpha, max atom move = 1 1.94002e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 83.00 Neigh | 0.10473 | 0.10473 | 0.10473 | 0.0 | 8.05 Comm | 0.026671 | 0.026671 | 0.026671 | 0.0 | 2.05 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.07 Other | | 0.08852 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820131 -515.47121 -515.47121 -720.51163 -44.058767 -59.9394 -2057.5367 -515.47121 0 820200 -515.4837 -515.4837 -9.0310944 -45.097709 -17.699397 35.703823 -515.4837 0 820300 -515.4841 -515.4841 -24.934815 -21.350591 -19.987607 -33.466247 -515.4841 0 820400 -515.48411 -515.48411 -10.145465 -3.3661419 -8.1991351 -18.871118 -515.48411 0 820500 -515.48411 -515.48411 0.0025253202 -0.10527087 -0.043348932 0.15619577 -515.48411 0 820557 -515.48411 -515.48411 -0.0025847695 -0.0059356395 0.0086977486 -0.010516418 -515.48411 0 Loop time of 0.962698 on 1 procs for 426 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 = -515.471213446 -515.484111348 -515.484111348 Force two-norm initial, final = 1.69939 1.78592e-05 Force max component initial, final = 1.62952 8.32955e-06 Final line search alpha, max atom move = 1 8.32955e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79534 | 0.79534 | 0.79534 | 0.0 | 82.62 Neigh | 0.067698 | 0.067698 | 0.067698 | 0.0 | 7.03 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 1.56 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.04 Other | | 0.08415 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 820557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820557 -515.6068 -515.6068 -716.73934 -55.937954 -16.400935 -2077.8791 -515.6068 0 820600 -515.61958 -515.61958 -250.39972 -87.823987 -401.92943 -261.44574 -515.61958 0 820700 -515.62017 -515.62017 -2.8921766 7.4597555 -2.87999 -13.256295 -515.62017 0 820800 -515.62019 -515.62019 3.4098756 0.80105689 2.8897873 6.5387827 -515.62019 0 820900 -515.62019 -515.62019 -0.83586581 -0.7399166 -0.4633783 -1.3043025 -515.62019 0 821000 -515.62019 -515.62019 0.0011833022 0.033640195 -0.00057679593 -0.029513493 -515.62019 0 821100 -515.62019 -515.62019 -4.6515812e-05 -0.00077798724 -0.00042721176 0.0010656516 -515.62019 0 821200 -515.62019 -515.62019 -1.2810121e-06 8.9796471e-07 -1.1211652e-06 -3.6198358e-06 -515.62019 0 821300 -515.62019 -515.62019 3.9889687e-09 6.4818171e-08 -4.5345652e-08 -7.505612e-09 -515.62019 0 821358 -515.62019 -515.62019 5.2365733e-08 1.0878342e-07 1.3420623e-08 3.4893157e-08 -515.62019 0 Loop time of 1.22954 on 1 procs for 801 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 = -515.606803502 -515.620188047 -515.620188047 Force two-norm initial, final = 1.71957 9.24293e-11 Force max component initial, final = 1.64467 8.60434e-11 Final line search alpha, max atom move = 1 8.60434e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 82.87 Neigh | 0.056211 | 0.056211 | 0.056211 | 0.0 | 4.57 Comm | 0.069005 | 0.069005 | 0.069005 | 0.0 | 5.61 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.08442 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 821358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821358 -515.74656 -515.74656 -697.7802 -112.4273 29.668719 -2010.582 -515.74656 0 821400 -515.75869 -515.75869 75.512403 133.29599 -10.830066 104.07128 -515.75869 0 821500 -515.75932 -515.75932 -15.427065 10.89027 -47.092793 -10.078673 -515.75932 0 821600 -515.75934 -515.75934 0.96226864 0.93795808 1.3498331 0.59901477 -515.75934 0 821700 -515.75934 -515.75934 0.74179227 0.79055945 -0.1717013 1.6065187 -515.75934 0 821800 -515.75934 -515.75934 0.01281218 0.078841333 -0.00013580399 -0.040268988 -515.75934 0 821900 -515.75934 -515.75934 0.012807841 0.0065802388 0.015443705 0.016399579 -515.75934 0 821971 -515.75934 -515.75934 -0.0035503091 -0.00060060667 -0.009267913 -0.00078240769 -515.75934 0 Loop time of 0.999699 on 1 procs for 613 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 = -515.746563023 -515.759344653 -515.759344653 Force two-norm initial, final = 1.66903 7.49797e-06 Force max component initial, final = 1.59054 7.32794e-06 Final line search alpha, max atom move = 1 7.32794e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83539 | 0.83539 | 0.83539 | 0.0 | 83.56 Neigh | 0.057482 | 0.057482 | 0.057482 | 0.0 | 5.75 Comm | 0.033716 | 0.033716 | 0.033716 | 0.0 | 3.37 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.06 Other | | 0.07237 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 119 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821971 -515.88088 -515.88088 -655.61242 -215.66496 79.941006 -1831.1133 -515.88088 0 822000 -515.89092 -515.89092 -223.88907 -325.75514 -76.928312 -268.98376 -515.89092 0 822100 -515.89152 -515.89152 0.18590572 0.4129721 19.137293 -18.992548 -515.89152 0 822200 -515.89157 -515.89157 0.19172149 2.1326119 0.25128358 -1.808731 -515.89157 0 822300 -515.89157 -515.89157 -3.5472289 -3.8169923 -3.2740052 -3.5506892 -515.89157 0 822400 -515.89157 -515.89157 0.56967277 0.87690872 1.0851466 -0.25303702 -515.89157 0 822500 -515.89157 -515.89157 0.017591658 -0.0099552238 0.077594853 -0.014864655 -515.89157 0 822600 -515.89157 -515.89157 0.015781062 0.013852824 0.025832458 0.0076579036 -515.89157 0 822700 -515.89157 -515.89157 0.0025508638 0.0016536363 0.0034016885 0.0025972666 -515.89157 0 822760 -515.89157 -515.89157 3.7689021e-05 3.2612721e-05 1.8578957e-05 6.1875385e-05 -515.89157 0 Loop time of 0.82317 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880878438 -515.891570868 -515.891570868 Force two-norm initial, final = 1.53118 1.16108e-07 Force max component initial, final = 1.44783 4.8931e-08 Final line search alpha, max atom move = 1 4.8931e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67036 | 0.67036 | 0.67036 | 0.0 | 81.44 Neigh | 0.062442 | 0.062442 | 0.062442 | 0.0 | 7.59 Comm | 0.024651 | 0.024651 | 0.024651 | 0.0 | 2.99 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.09 Other | | 0.06484 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822760 -515.99597 -515.99597 -530.09285 -283.83995 184.82581 -1491.2644 -515.99597 0 822800 -516.00275 -516.00275 -3.0279421 89.617719 -119.7045 21.002959 -516.00275 0 822900 -516.00307 -516.00307 -4.7988721 -20.748301 3.1728968 3.1787883 -516.00307 0 823000 -516.00307 -516.00307 -1.0604773 1.2197893 0.30304027 -4.7042614 -516.00307 0 823100 -516.00307 -516.00307 1.0649382 1.6703243 0.95338026 0.57111012 -516.00307 0 823153 -516.00307 -516.00307 -0.04026338 -0.035629764 0.058861507 -0.14402188 -516.00307 0 Loop time of 0.516204 on 1 procs for 393 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 = -515.995969003 -516.00307344 -516.00307344 Force two-norm initial, final = 1.26844 0.000166844 Force max component initial, final = 1.17859 0.000113841 Final line search alpha, max atom move = 1 0.000113841 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44138 | 0.44138 | 0.44138 | 0.0 | 85.50 Neigh | 0.027033 | 0.027033 | 0.027033 | 0.0 | 5.24 Comm | 0.012521 | 0.012521 | 0.012521 | 0.0 | 2.43 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.07 Other | | 0.03479 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 823153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823153 -516.07794 -516.07794 -368.94376 -369.32839 292.84669 -1030.3496 -516.07794 0 823200 -516.08118 -516.08118 -6.5750303 61.908674 13.961621 -95.595386 -516.08118 0 823300 -516.08132 -516.08132 -0.35223363 1.1086196 -1.9328977 -0.23242274 -516.08132 0 823400 -516.08132 -516.08132 2.8396049 3.4488419 1.0587846 4.0111881 -516.08132 0 823500 -516.08133 -516.08133 -0.57317562 0.29794781 0.597186 -2.6146607 -516.08133 0 823600 -516.08133 -516.08133 -0.2061823 -0.23219857 -0.16720701 -0.21914132 -516.08133 0 823700 -516.08133 -516.08133 -0.0077278144 -0.0063571177 -0.0077633839 -0.0090629416 -516.08133 0 823733 -516.08133 -516.08133 0.0093860728 0.0031069608 0.011999754 0.013051504 -516.08133 0 Loop time of 0.732491 on 1 procs for 580 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 = -516.077937146 -516.081325426 -516.081325426 Force two-norm initial, final = 0.93485 1.50352e-05 Force max component initial, final = 0.814037 1.03126e-05 Final line search alpha, max atom move = 1 1.03126e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57815 | 0.57815 | 0.57815 | 0.0 | 78.93 Neigh | 0.082545 | 0.082545 | 0.082545 | 0.0 | 11.27 Comm | 0.018957 | 0.018957 | 0.018957 | 0.0 | 2.59 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.08 Other | | 0.05213 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 823733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823733 -516.11849 -516.11849 -186.25448 -446.98725 389.44185 -501.21804 -516.11849 0 823800 -516.1193 -516.1193 -0.77327733 18.87414 -32.929104 11.735132 -516.1193 0 823900 -516.11933 -516.11933 -3.4476828 -2.3493616 -5.6640539 -2.3296329 -516.11933 0 824000 -516.11933 -516.11933 -0.0041341469 -0.13334928 0.047629511 0.073317332 -516.11933 0 824060 -516.11933 -516.11933 -0.15112674 -0.20869296 -0.11026097 -0.13442631 -516.11933 0 Loop time of 0.338184 on 1 procs for 327 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.118486107 -516.119328399 -516.119328399 Force two-norm initial, final = 0.627176 0.000219793 Force max component initial, final = 0.395903 0.000164853 Final line search alpha, max atom move = 1 0.000164853 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27416 | 0.27416 | 0.27416 | 0.0 | 81.07 Neigh | 0.027511 | 0.027511 | 0.027511 | 0.0 | 8.13 Comm | 0.010129 | 0.010129 | 0.010129 | 0.0 | 3.00 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.09 Other | | 0.02602 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824060 -516.11781 -516.11781 -6.06549 -492.60306 458.65329 15.753304 -516.11781 0 824100 -516.1179 -516.1179 0.17591598 0.37302511 0.11915174 0.035571092 -516.1179 0 824200 -516.1179 -516.1179 0.098038139 -0.12682411 0.21064925 0.21028928 -516.1179 0 824269 -516.1179 -516.1179 -0.02579182 -0.038433187 -0.021907062 -0.017035211 -516.1179 0 Loop time of 0.371083 on 1 procs for 209 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 = -516.117813275 -516.117904195 -516.117904195 Force two-norm initial, final = 0.531761 4.59352e-05 Force max component initial, final = 0.389056 3.03617e-05 Final line search alpha, max atom move = 1 3.03617e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33096 | 0.33096 | 0.33096 | 0.0 | 89.19 Neigh | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.20 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 5.82 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.05 Other | | 0.01755 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 824269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824269 -516.08413 -516.08413 147.62946 -490.71463 490.16505 443.43796 -516.08413 0 824300 -516.08476 -516.08476 0.019084155 -7.3851938 13.333958 -5.8915121 -516.08476 0 824400 -516.08482 -516.08482 0.26112663 0.52299664 0.028398594 0.23198467 -516.08482 0 824500 -516.08482 -516.08482 -0.15304514 0.80315411 -0.70476055 -0.55752896 -516.08482 0 824600 -516.08482 -516.08482 -0.20563369 -0.25102081 -0.20530439 -0.16057589 -516.08482 0 824700 -516.08482 -516.08482 -0.12917343 -0.12185622 -0.09840979 -0.1672543 -516.08482 0 824800 -516.08482 -516.08482 -0.00055659565 -0.0011122496 -0.00023721192 -0.00032032541 -516.08482 0 824823 -516.08482 -516.08482 0.00062132965 0.00021972177 0.00050616044 0.0011381067 -516.08482 0 Loop time of 0.950703 on 1 procs for 554 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 = -516.084126274 -516.084816117 -516.084816117 Force two-norm initial, final = 0.660963 1.43684e-06 Force max component initial, final = 0.387563 8.98819e-07 Final line search alpha, max atom move = 1 8.98819e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77318 | 0.77318 | 0.77318 | 0.0 | 81.33 Neigh | 0.070383 | 0.070383 | 0.070383 | 0.0 | 7.40 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 3.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.06 Other | | 0.07723 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 824823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824823 -516.02984 -516.02984 259.42604 -439.83292 483.0736 735.03743 -516.02984 0 824900 -516.03149 -516.03149 -19.497292 -6.4138284 -4.3330956 -47.744953 -516.03149 0 825000 -516.0315 -516.0315 3.8415764 3.9577946 1.9695436 5.597391 -516.0315 0 825100 -516.0315 -516.0315 -0.11046055 0.093099274 -0.82861507 0.40413416 -516.0315 0 825200 -516.0315 -516.0315 0.11015107 0.14098218 0.10622575 0.083245278 -516.0315 0 825300 -516.0315 -516.0315 0.35755848 0.47849368 0.26041851 0.33376326 -516.0315 0 825400 -516.0315 -516.0315 -0.025451176 -0.033214055 -0.008579066 -0.034560408 -516.0315 0 825424 -516.0315 -516.0315 0.0062593756 0.0065976427 0.0049497301 0.007230754 -516.0315 0 Loop time of 1.03179 on 1 procs for 601 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 = -516.029836017 -516.031501643 -516.031501643 Force two-norm initial, final = 0.800764 1.01127e-05 Force max component initial, final = 0.580576 5.71085e-06 Final line search alpha, max atom move = 1 5.71085e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83552 | 0.83552 | 0.83552 | 0.0 | 80.98 Neigh | 0.02993 | 0.02993 | 0.02993 | 0.0 | 2.90 Comm | 0.042944 | 0.042944 | 0.042944 | 0.0 | 4.16 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.06 Other | | 0.1226 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 825424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825424 -515.96737 -515.96737 327.13693 -346.71221 444.96333 883.15968 -515.96737 0 825500 -515.96963 -515.96963 -7.4133201 -4.1591296 -16.701836 -1.378995 -515.96963 0 825600 -515.96966 -515.96966 -1.8258898 -0.95924371 0.64334071 -5.1617663 -515.96966 0 825700 -515.96966 -515.96966 0.044928021 2.6292843 -2.5419037 0.047403463 -515.96966 0 825800 -515.96966 -515.96966 -0.38612766 -0.34887098 -0.38406921 -0.4254428 -515.96966 0 825900 -515.96966 -515.96966 -0.17817064 -0.34372319 -0.091370793 -0.099417929 -515.96966 0 825993 -515.96966 -515.96966 0.0085956031 0.0088473136 0.016007042 0.00093245416 -515.96966 0 Loop time of 0.767807 on 1 procs for 569 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.967373535 -515.969664473 -515.969664473 Force two-norm initial, final = 0.859314 2.55522e-05 Force max component initial, final = 0.697676 1.26462e-05 Final line search alpha, max atom move = 1 1.26462e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67094 | 0.67094 | 0.67094 | 0.0 | 87.38 Neigh | 0.032218 | 0.032218 | 0.032218 | 0.0 | 4.20 Comm | 0.01695 | 0.01695 | 0.01695 | 0.0 | 2.21 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.07 Other | | 0.0471 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 825993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825993 -515.90688 -515.90688 358.35263 -220.12172 386.74366 908.43594 -515.90688 0 826000 -515.90848 -515.90848 -28.337884 30.58932 -145.78878 30.185804 -515.90848 0 826100 -515.90922 -515.90922 -1.9296401 -16.241744 5.551406 4.9014177 -515.90922 0 826200 -515.90923 -515.90923 -1.4361967 -3.8652114 -3.1537422 2.7103636 -515.90923 0 826300 -515.90923 -515.90923 -0.0081066598 -0.063940077 0.013180633 0.026439464 -515.90923 0 826400 -515.90923 -515.90923 5.7380441e-05 5.5366926e-05 6.6054734e-05 5.0719662e-05 -515.90923 0 826500 -515.90923 -515.90923 -1.6740774e-08 3.626002e-07 -1.6014539e-07 -2.5267713e-07 -515.90923 0 826561 -515.90923 -515.90923 1.4061974e-08 2.0856162e-08 5.8347866e-08 -3.7018106e-08 -515.90923 0 Loop time of 0.708585 on 1 procs for 568 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 = -515.90687891 -515.909225572 -515.909225572 Force two-norm initial, final = 0.832373 7.26632e-11 Force max component initial, final = 0.717781 4.61093e-11 Final line search alpha, max atom move = 1 4.61093e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60203 | 0.60203 | 0.60203 | 0.0 | 84.96 Neigh | 0.038677 | 0.038677 | 0.038677 | 0.0 | 5.46 Comm | 0.017103 | 0.017103 | 0.017103 | 0.0 | 2.41 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.08 Other | | 0.05011 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 826561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826561 -515.85577 -515.85577 365.026 -66.40704 318.25873 843.2263 -515.85577 0 826600 -515.85763 -515.85763 -19.897776 -1.4985395 -0.22157653 -57.973211 -515.85763 0 826700 -515.85773 -515.85773 -2.8101266 -0.15115727 -7.1338234 -1.145399 -515.85773 0 826800 -515.85773 -515.85773 -2.9575527 1.6123586 -5.2668138 -5.2182029 -515.85773 0 826900 -515.85773 -515.85773 -1.1246208 -1.3756007 -0.82112779 -1.177134 -515.85773 0 827000 -515.85773 -515.85773 -0.65571026 -0.88842669 -0.1696004 -0.90910369 -515.85773 0 827100 -515.85773 -515.85773 -0.48151117 -0.77698589 -0.56086862 -0.10667899 -515.85773 0 827200 -515.85773 -515.85773 -0.021883883 0.09679815 0.043062914 -0.20551271 -515.85773 0 827300 -515.85773 -515.85773 -0.035702928 -0.1730638 0.032254638 0.033700381 -515.85773 0 827400 -515.85773 -515.85773 -0.00017515773 -0.00029155553 0.00052459296 -0.00075851063 -515.85773 0 827500 -515.85773 -515.85773 -0.00018572662 -0.00015994287 -0.00017880862 -0.00021842838 -515.85773 0 827570 -515.85773 -515.85773 1.0766744e-06 -3.4070253e-06 -9.0118006e-07 7.5382285e-06 -515.85773 0 Loop time of 1.23516 on 1 procs for 1009 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 = -515.855766205 -515.857732509 -515.857732509 Force two-norm initial, final = 0.744446 1.15739e-08 Force max component initial, final = 0.6664 5.95734e-09 Final line search alpha, max atom move = 1 5.95734e-09 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0655 | 1.0655 | 1.0655 | 0.0 | 86.26 Neigh | 0.024277 | 0.024277 | 0.024277 | 0.0 | 1.97 Comm | 0.039732 | 0.039732 | 0.039732 | 0.0 | 3.22 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.08 Other | | 0.1044 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 827570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827570 -515.81836 -515.81836 292.61991 -33.628407 229.59426 681.89386 -515.81836 0 827600 -515.81949 -515.81949 -15.400535 -32.350355 -2.77893 -11.072321 -515.81949 0 827700 -515.81959 -515.81959 5.5323617 4.3017834 7.892396 4.4029056 -515.81959 0 827800 -515.81959 -515.81959 -0.53395276 0.71371838 -0.10000649 -2.2155702 -515.81959 0 827900 -515.81959 -515.81959 -0.24902633 -0.27727561 -0.7210719 0.25126852 -515.81959 0 827971 -515.81959 -515.81959 0.0043919064 0.0038919224 0.0055074836 0.0037763134 -515.81959 0 Loop time of 0.62623 on 1 procs for 401 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 = -515.818364289 -515.819593442 -515.819593442 Force two-norm initial, final = 0.592028 1.2151e-05 Force max component initial, final = 0.53902 4.3543e-06 Final line search alpha, max atom move = 1 4.3543e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53319 | 0.53319 | 0.53319 | 0.0 | 85.14 Neigh | 0.02914 | 0.02914 | 0.02914 | 0.0 | 4.65 Comm | 0.01271 | 0.01271 | 0.01271 | 0.0 | 2.03 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.06 Other | | 0.05072 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 827971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827971 -515.7946 -515.7946 186.51219 -56.037939 141.52617 474.04833 -515.7946 0 828000 -515.79508 -515.79508 -4.1312692 -9.2763516 -3.8015177 0.68406183 -515.79508 0 828100 -515.79514 -515.79514 -0.38788626 -0.77195274 -0.69989399 0.30818796 -515.79514 0 828200 -515.79514 -515.79514 -0.16135857 -0.79917062 0.55477795 -0.23968304 -515.79514 0 828300 -515.79514 -515.79514 -0.24725753 -0.36502477 -0.092600629 -0.2841472 -515.79514 0 828400 -515.79514 -515.79514 -0.0072237333 -0.0094090955 0.0018697366 -0.014131841 -515.79514 0 828500 -515.79514 -515.79514 -1.5407559e-06 1.6894133e-06 -2.6101942e-05 1.9790261e-05 -515.79514 0 828599 -515.79514 -515.79514 -1.0639746e-06 -1.215285e-06 -1.2302427e-06 -7.4639603e-07 -515.79514 0 Loop time of 1.21762 on 1 procs for 628 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 = -515.794603157 -515.795143494 -515.795143494 Force two-norm initial, final = 0.406844 2.54194e-09 Force max component initial, final = 0.374791 9.72764e-10 Final line search alpha, max atom move = 1 9.72764e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99263 | 0.99263 | 0.99263 | 0.0 | 81.52 Neigh | 0.056803 | 0.056803 | 0.056803 | 0.0 | 4.67 Comm | 0.028022 | 0.028022 | 0.028022 | 0.0 | 2.30 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.05 Other | | 0.1394 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 828599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828599 -515.78314 -515.78314 93.253688 -44.321676 60.988683 263.09406 -515.78314 0 828600 -515.78315 -515.78315 -61.582559 -98.702791 -62.356789 -23.688098 -515.78315 0 828700 -515.78327 -515.78327 1.458545 1.4317934 1.1703398 1.7735019 -515.78327 0 828800 -515.78327 -515.78327 0.12502044 0.48983725 0.54971148 -0.6644874 -515.78327 0 828900 -515.78327 -515.78327 0.45243726 1.0670222 -0.010315618 0.30060521 -515.78327 0 829000 -515.78327 -515.78327 0.0015983157 0.027924848 -0.025132236 0.002002335 -515.78327 0 829077 -515.78327 -515.78327 6.1691935e-05 0.0008323698 -0.00074067094 9.3376946e-05 -515.78327 0 Loop time of 0.54338 on 1 procs for 478 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 = -515.783137859 -515.783266666 -515.783266666 Force two-norm initial, final = 0.220756 8.92227e-07 Force max component initial, final = 0.208031 6.58216e-07 Final line search alpha, max atom move = 1 6.58216e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47374 | 0.47374 | 0.47374 | 0.0 | 87.18 Neigh | 0.013456 | 0.013456 | 0.013456 | 0.0 | 2.48 Comm | 0.013596 | 0.013596 | 0.013596 | 0.0 | 2.50 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.09 Other | | 0.042 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 829077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829077 -515.78406 -515.78406 36.149933 47.074327 -11.506723 72.882196 -515.78406 0 829100 -515.78407 -515.78407 0.18640974 -7.3549421 5.835173 2.0789983 -515.78407 0 829200 -515.78407 -515.78407 -0.14386439 -0.10277691 -0.21814025 -0.11067601 -515.78407 0 829300 -515.78407 -515.78407 1.2401638e-05 -0.00090144639 -6.1098646e-05 0.00099974995 -515.78407 0 829400 -515.78407 -515.78407 3.444092e-06 1.132391e-05 -3.2374199e-05 3.1382565e-05 -515.78407 0 829500 -515.78407 -515.78407 3.4672872e-09 -7.6695104e-10 7.4856338e-10 1.0420249e-08 -515.78407 0 829594 -515.78407 -515.78407 5.6622878e-08 7.9466852e-08 1.6506547e-08 7.3895235e-08 -515.78407 0 Loop time of 1.06913 on 1 procs for 517 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 = -515.784060273 -515.784070406 -515.784070406 Force two-norm initial, final = 0.0709949 8.70202e-11 Force max component initial, final = 0.0576321 6.28393e-11 Final line search alpha, max atom move = 1 6.28393e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93083 | 0.93083 | 0.93083 | 0.0 | 87.06 Neigh | 0.015578 | 0.015578 | 0.015578 | 0.0 | 1.46 Comm | 0.031002 | 0.031002 | 0.031002 | 0.0 | 2.90 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.05 Other | | 0.09107 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 829594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829594 -515.79706 -515.79706 -32.46281 100.63309 -83.512074 -114.50945 -515.79706 0 829600 -515.79718 -515.79718 -58.237133 -67.581281 -48.714682 -58.415437 -515.79718 0 829700 -515.7972 -515.7972 0.59598647 1.4334056 0.4777203 -0.1231665 -515.7972 0 829800 -515.7972 -515.7972 -0.19542944 -0.2646412 0.012502255 -0.33414938 -515.7972 0 829823 -515.7972 -515.7972 0.0061480159 0.0073152619 0.0070228545 0.0041059314 -515.7972 0 Loop time of 0.476258 on 1 procs for 229 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 = -515.797059369 -515.797204926 -515.797204926 Force two-norm initial, final = 0.152789 1.51544e-05 Force max component initial, final = 0.0905509 5.78435e-06 Final line search alpha, max atom move = 1 5.78435e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39756 | 0.39756 | 0.39756 | 0.0 | 83.48 Neigh | 0.023083 | 0.023083 | 0.023083 | 0.0 | 4.85 Comm | 0.006675 | 0.006675 | 0.006675 | 0.0 | 1.40 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.05 Other | | 0.04865 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 829823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829823 -515.82297 -515.82297 -146.4489 62.296842 -167.89552 -333.74802 -515.82297 0 829900 -515.82357 -515.82357 2.2050146 11.017295 -2.0974698 -2.3047816 -515.82357 0 830000 -515.82358 -515.82358 3.7574437 5.0499013 4.7607091 1.4617207 -515.82358 0 830100 -515.82358 -515.82358 -1.6083822 -1.9188075 -0.31733177 -2.5890074 -515.82358 0 830200 -515.82358 -515.82358 -0.1532396 -0.21135731 -0.09751774 -0.15084376 -515.82358 0 830300 -515.82358 -515.82358 0.00061113987 0.014044158 0.0066515803 -0.018862319 -515.82358 0 830382 -515.82358 -515.82358 4.375766e-05 0.00015466072 -6.1025406e-05 3.7637663e-05 -515.82358 0 Loop time of 1.17657 on 1 procs for 559 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 = -515.822970151 -515.823581003 -515.823581003 Force two-norm initial, final = 0.323756 1.57058e-07 Force max component initial, final = 0.263911 1.22281e-07 Final line search alpha, max atom move = 1 1.22281e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 85.93 Neigh | 0.048489 | 0.048489 | 0.048489 | 0.0 | 4.12 Comm | 0.016992 | 0.016992 | 0.016992 | 0.0 | 1.44 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.016282 | 0.016282 | 0.016282 | 0.0 | 1.38 Other | | 0.0837 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 830382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830382 -515.8621 -515.8621 -238.32706 30.978605 -251.55407 -494.40571 -515.8621 0 830400 -515.86318 -515.86318 -64.112193 4.8666608 -220.36583 23.162593 -515.86318 0 830500 -515.86332 -515.86332 -10.719295 -10.387761 -7.4825899 -14.287535 -515.86332 0 830600 -515.86333 -515.86333 -0.91302403 -1.254661 -0.84048221 -0.64392886 -515.86333 0 830700 -515.86333 -515.86333 0.096242687 -0.35849396 -0.089396072 0.7366181 -515.86333 0 830800 -515.86333 -515.86333 -0.01055817 -0.023598403 0.076867303 -0.08494341 -515.86333 0 830841 -515.86333 -515.86333 0.0014726205 0.0032277407 0.0072909917 -0.0061008709 -515.86333 0 Loop time of 1.1017 on 1 procs for 459 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 = -515.862098576 -515.863325667 -515.863325667 Force two-norm initial, final = 0.470987 1.58159e-05 Force max component initial, final = 0.390908 5.76387e-06 Final line search alpha, max atom move = 1 5.76387e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83588 | 0.83588 | 0.83588 | 0.0 | 75.87 Neigh | 0.091037 | 0.091037 | 0.091037 | 0.0 | 8.26 Comm | 0.060309 | 0.060309 | 0.060309 | 0.0 | 5.47 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.05 Other | | 0.1138 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 830841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830841 -515.91183 -515.91183 -216.86786 186.44215 -303.07704 -533.96868 -515.91183 0 830900 -515.9133 -515.9133 -10.158775 -38.010486 8.4117669 -0.87760602 -515.9133 0 831000 -515.91335 -515.91335 0.26354391 0.45573352 0.12321677 0.21168144 -515.91335 0 831100 -515.91335 -515.91335 0.002315925 0.082138437 0.016414106 -0.091604768 -515.91335 0 831200 -515.91335 -515.91335 -3.7629208e-06 9.5446464e-05 -4.392198e-05 -6.2813246e-05 -515.91335 0 831300 -515.91335 -515.91335 -3.4661612e-07 -1.4997774e-06 -1.0591198e-07 5.6584103e-07 -515.91335 0 831348 -515.91335 -515.91335 -1.2094428e-08 -5.4985633e-09 -1.9760369e-08 -1.1024351e-08 -515.91335 0 Loop time of 0.501906 on 1 procs for 507 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 = -515.911830915 -515.913347954 -515.913347954 Force two-norm initial, final = 0.541344 2.12833e-11 Force max component initial, final = 0.422114 1.56195e-11 Final line search alpha, max atom move = 1 1.56195e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42885 | 0.42885 | 0.42885 | 0.0 | 85.44 Neigh | 0.018436 | 0.018436 | 0.018436 | 0.0 | 3.67 Comm | 0.013851 | 0.013851 | 0.013851 | 0.0 | 2.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.09 Other | | 0.04022 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 831348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831348 -515.96557 -515.96557 -175.00579 319.50126 -347.6875 -496.83113 -515.96557 0 831400 -515.96699 -515.96699 -19.59144 -47.275002 4.086242 -15.585559 -515.96699 0 831500 -515.96705 -515.96705 -1.5177304 -2.3694228 -2.0760215 -0.10774686 -515.96705 0 831600 -515.96705 -515.96705 -0.29814296 -0.0053034028 0.19874334 -1.0878688 -515.96705 0 831700 -515.96705 -515.96705 -0.027039256 -0.46780012 0.51728018 -0.13059784 -515.96705 0 831800 -515.96705 -515.96705 -0.040865167 -0.039618959 -0.065940643 -0.0170359 -515.96705 0 831900 -515.96705 -515.96705 0.0037372978 0.0034310298 0.010258683 -0.0024778194 -515.96705 0 832000 -515.96705 -515.96705 1.6168197e-06 3.2253914e-06 -1.8047166e-05 1.9672234e-05 -515.96705 0 832037 -515.96705 -515.96705 -6.6211805e-06 -1.1867723e-05 -1.3733115e-05 5.7372961e-06 -515.96705 0 Loop time of 0.949105 on 1 procs for 689 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 = -515.965566743 -515.967052107 -515.967052107 Force two-norm initial, final = 0.573605 1.83606e-08 Force max component initial, final = 0.39269 1.08542e-08 Final line search alpha, max atom move = 1 1.08542e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73867 | 0.73867 | 0.73867 | 0.0 | 77.83 Neigh | 0.086 | 0.086 | 0.086 | 0.0 | 9.06 Comm | 0.020172 | 0.020172 | 0.020172 | 0.0 | 2.13 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.07 Other | | 0.1035 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832037 -516.01449 -516.01449 -162.65455 396.17588 -394.78128 -489.35823 -516.01449 0 832100 -516.01572 -516.01572 -0.33003641 4.8366904 -3.598865 -2.2279346 -516.01572 0 832200 -516.01573 -516.01573 0.25787349 -0.34823545 0.82429431 0.29756161 -516.01573 0 832300 -516.01573 -516.01573 -1.6150018 -2.4732089 -0.27095117 -2.1008454 -516.01573 0 832400 -516.01573 -516.01573 0.10490319 -1.4216785 -1.1688775 2.9052656 -516.01573 0 832500 -516.01573 -516.01573 0.0018652911 -0.0092039006 0.016419225 -0.0016194508 -516.01573 0 832600 -516.01573 -516.01573 5.1791954e-05 2.4927787e-05 1.8544518e-05 0.00011190356 -516.01573 0 832700 -516.01573 -516.01573 4.3860646e-08 -5.1198375e-07 -1.505356e-07 7.9410129e-07 -516.01573 0 832716 -516.01573 -516.01573 -1.5583203e-07 -1.4372485e-07 -1.5827707e-07 -1.6549417e-07 -516.01573 0 Loop time of 1.00828 on 1 procs for 679 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 = -516.014490522 -516.015732354 -516.015732354 Force two-norm initial, final = 0.611063 2.95345e-10 Force max component initial, final = 0.386728 1.30794e-10 Final line search alpha, max atom move = 1 1.30794e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84761 | 0.84761 | 0.84761 | 0.0 | 84.07 Neigh | 0.018547 | 0.018547 | 0.018547 | 0.0 | 1.84 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 1.88 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.06 Other | | 0.1224 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 832716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832716 -516.04811 -516.04811 -120.10121 433.03843 -420.60323 -372.73885 -516.04811 0 832800 -516.0488 -516.0488 -8.3429836 -6.5679046 -5.0342164 -13.42683 -516.0488 0 832900 -516.0488 -516.0488 0.46399402 0.40453797 0.34685328 0.64059079 -516.0488 0 833000 -516.0488 -516.0488 -0.020123252 0.024110308 -0.083246391 -0.0012336723 -516.0488 0 833100 -516.0488 -516.0488 -1.1972478e-05 -0.00062279426 0.00085686336 -0.00026998654 -516.0488 0 833200 -516.0488 -516.0488 2.5666901e-06 3.4921525e-06 1.4910183e-06 2.7168995e-06 -516.0488 0 833275 -516.0488 -516.0488 -5.2263817e-09 1.6617212e-08 -4.8285428e-09 -2.7467814e-08 -516.0488 0 Loop time of 1.08706 on 1 procs for 559 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 = -516.048110974 -516.048802786 -516.048802786 Force two-norm initial, final = 0.572641 2.70006e-11 Force max component initial, final = 0.34218 2.17057e-11 Final line search alpha, max atom move = 1 2.17057e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96967 | 0.96967 | 0.96967 | 0.0 | 89.20 Neigh | 0.042735 | 0.042735 | 0.042735 | 0.0 | 3.93 Comm | 0.015535 | 0.015535 | 0.015535 | 0.0 | 1.43 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.05 Other | | 0.05847 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 41 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 : 833275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833275 -516.05713 -516.05713 -16.957418 451.16241 -416.14622 -85.888441 -516.05713 0 833300 -516.05724 -516.05724 -12.815548 -15.724574 -10.763632 -11.958437 -516.05724 0 833400 -516.05724 -516.05724 0.19385712 0.62052823 -1.7252952 1.6863383 -516.05724 0 833500 -516.05724 -516.05724 -0.59252185 0.27417396 -0.77461871 -1.2771208 -516.05724 0 833600 -516.05724 -516.05724 -0.0993768 -0.13984246 0.047235875 -0.20552382 -516.05724 0 833700 -516.05724 -516.05724 0.0012130339 0.00052550324 0.0010211514 0.0020924471 -516.05724 0 833800 -516.05724 -516.05724 7.169291e-05 8.921567e-05 5.4386397e-05 7.1476664e-05 -516.05724 0 833892 -516.05724 -516.05724 3.0039921e-07 -1.8437193e-07 1.4135377e-06 -3.2796811e-07 -516.05724 0 Loop time of 1.0354 on 1 procs for 617 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 = -516.057134096 -516.057241183 -516.057241183 Force two-norm initial, final = 0.490369 1.1599e-09 Force max component initial, final = 0.356467 1.11706e-09 Final line search alpha, max atom move = 1 1.11706e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90165 | 0.90165 | 0.90165 | 0.0 | 87.08 Neigh | 0.0081785 | 0.0081785 | 0.0081785 | 0.0 | 0.79 Comm | 0.044447 | 0.044447 | 0.044447 | 0.0 | 4.29 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.06 Other | | 0.08037 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 833892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833892 -516.03191 -516.03191 70.76289 393.6738 -389.54657 208.16143 -516.03191 0 833900 -516.03219 -516.03219 -41.131644 -24.236366 -91.373229 -7.7853381 -516.03219 0 834000 -516.03226 -516.03226 3.7299938 11.344386 0.5252406 -0.67964513 -516.03226 0 834100 -516.03226 -516.03226 0.32529902 0.85692216 0.24649972 -0.12752481 -516.03226 0 834200 -516.03226 -516.03226 0.35375391 0.23223883 1.0048631 -0.17584021 -516.03226 0 834300 -516.03226 -516.03226 -0.073698768 -0.11047042 -0.097776591 -0.012849294 -516.03226 0 834383 -516.03226 -516.03226 0.0062672001 0.013741266 0.0041020435 0.00095829112 -516.03226 0 Loop time of 0.672613 on 1 procs for 491 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 = -516.031907291 -516.032257592 -516.032257592 Force two-norm initial, final = 0.476017 1.14211e-05 Force max component initial, final = 0.31104 1.08556e-05 Final line search alpha, max atom move = 1 1.08556e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60167 | 0.60167 | 0.60167 | 0.0 | 89.45 Neigh | 0.014118 | 0.014118 | 0.014118 | 0.0 | 2.10 Comm | 0.013919 | 0.013919 | 0.013919 | 0.0 | 2.07 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.07 Other | | 0.04234 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 834383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834383 -515.96829 -515.96829 199.80317 315.69817 -335.33381 619.04514 -515.96829 0 834400 -515.97002 -515.97002 -12.202642 -68.216407 1.7099247 29.898558 -515.97002 0 834500 -515.97027 -515.97027 -8.9136013 -4.2613876 0.79542928 -23.274846 -515.97027 0 834600 -515.97027 -515.97027 -0.20226898 -0.25994546 0.11344015 -0.46030164 -515.97027 0 834700 -515.97027 -515.97027 -0.15802583 -0.016399107 -0.1811521 -0.27652627 -515.97027 0 834755 -515.97027 -515.97027 -0.016158676 -0.083657082 0.035385064 -0.00020401148 -515.97027 0 Loop time of 0.751873 on 1 procs for 372 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 = -515.96829184 -515.970270609 -515.970270609 Force two-norm initial, final = 0.65011 7.20169e-05 Force max component initial, final = 0.489132 6.6105e-05 Final line search alpha, max atom move = 1 6.6105e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61913 | 0.61913 | 0.61913 | 0.0 | 82.35 Neigh | 0.033242 | 0.033242 | 0.033242 | 0.0 | 4.42 Comm | 0.039217 | 0.039217 | 0.039217 | 0.0 | 5.22 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.05 Other | | 0.05979 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 834755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834755 -515.87014 -515.87014 397.11277 251.89204 -240.93835 1180.3846 -515.87014 0 834800 -515.8753 -515.8753 14.526613 18.13876 18.584286 6.8567935 -515.8753 0 834900 -515.8756 -515.8756 -19.441311 -20.274464 -17.953859 -20.09561 -515.8756 0 835000 -515.87561 -515.87561 -2.2422083 -3.0271258 1.1145439 -4.8140432 -515.87561 0 835100 -515.87561 -515.87561 0.33168625 1.0911003 0.55674282 -0.65278438 -515.87561 0 835200 -515.87561 -515.87561 0.10257037 0.054969829 0.1202111 0.13253018 -515.87561 0 835262 -515.87561 -515.87561 -0.02268559 -0.025106341 -0.030337927 -0.012612501 -515.87561 0 Loop time of 1.17823 on 1 procs for 507 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870143956 -515.875606811 -515.875606811 Force two-norm initial, final = 1.03937 3.28359e-05 Force max component initial, final = 0.932806 2.39841e-05 Final line search alpha, max atom move = 1 2.39841e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96826 | 0.96826 | 0.96826 | 0.0 | 82.18 Neigh | 0.075907 | 0.075907 | 0.075907 | 0.0 | 6.44 Comm | 0.033499 | 0.033499 | 0.033499 | 0.0 | 2.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.05 Other | | 0.09989 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 105 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835262 -515.74922 -515.74922 559.01748 180.15271 -136.11799 1633.0177 -515.74922 0 835300 -515.75793 -515.75793 -131.31634 -179.72322 -105.03218 -109.19361 -515.75793 0 835400 -515.75859 -515.75859 -20.681316 -12.604003 -64.750404 15.310459 -515.75859 0 835500 -515.7586 -515.7586 -2.7726661 -3.751235 -0.67692306 -3.8898403 -515.7586 0 835600 -515.7586 -515.7586 -2.2534386 -4.2103413 0.91373426 -3.4637088 -515.7586 0 835700 -515.7586 -515.7586 -0.39173942 0.82911543 -0.29138111 -1.7129526 -515.7586 0 835800 -515.7586 -515.7586 0.65925565 0.51934151 -0.022514318 1.4809397 -515.7586 0 835900 -515.7586 -515.7586 0.14647803 0.32969179 0.2931897 -0.18344741 -515.7586 0 836000 -515.7586 -515.7586 0.0015630135 -0.00051510021 -0.00446936 0.0096735007 -515.7586 0 836100 -515.7586 -515.7586 0.0020761856 0.0036061367 0.001866688 0.000755732 -515.7586 0 836200 -515.7586 -515.7586 1.551169e-07 3.6603871e-06 -6.5077214e-05 6.1882178e-05 -515.7586 0 836300 -515.7586 -515.7586 -1.0667564e-06 -1.4813655e-07 -1.9862925e-07 -2.8535035e-06 -515.7586 0 836400 -515.7586 -515.7586 -9.8815992e-08 -9.3822738e-08 2.380478e-08 -2.2643002e-07 -515.7586 0 836424 -515.7586 -515.7586 -2.6833462e-08 -1.9963858e-08 -3.3958976e-08 -2.6577553e-08 -515.7586 0 Loop time of 2.19368 on 1 procs for 1162 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 = -515.749215426 -515.758599064 -515.758599064 Force two-norm initial, final = 1.38735 4.49741e-11 Force max component initial, final = 1.29087 2.68561e-11 Final line search alpha, max atom move = 1 2.68561e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7972 | 1.7972 | 1.7972 | 0.0 | 81.93 Neigh | 0.046691 | 0.046691 | 0.046691 | 0.0 | 2.13 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 4.60 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.05 Other | | 0.2475 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 836424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836424 -515.61995 -515.61995 645.91081 103.18545 -56.851806 1891.3988 -515.61995 0 836500 -515.63131 -515.63131 -70.882285 -128.46233 -38.736398 -45.448132 -515.63131 0 836600 -515.63147 -515.63147 -1.3218189 -8.0847139 -1.681305 5.8005622 -515.63147 0 836700 -515.63147 -515.63147 -0.084753571 -0.32112707 0.03344168 0.033424676 -515.63147 0 836800 -515.63147 -515.63147 0.0012163852 0.0013924238 -0.0011933022 0.0034500342 -515.63147 0 836824 -515.63147 -515.63147 0.00019215357 -0.00060024676 -0.00082064581 0.0019973533 -515.63147 0 Loop time of 0.409197 on 1 procs for 400 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619950676 -515.631472661 -515.631472661 Force two-norm initial, final = 1.59173 6.56831e-06 Force max component initial, final = 1.49574 1.57934e-06 Final line search alpha, max atom move = 1 1.57934e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32852 | 0.32852 | 0.32852 | 0.0 | 80.28 Neigh | 0.035728 | 0.035728 | 0.035728 | 0.0 | 8.73 Comm | 0.012528 | 0.012528 | 0.012528 | 0.0 | 3.06 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.09 Other | | 0.03195 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 836824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836824 -515.49051 -515.49051 640.64291 -17.873351 -34.123297 1973.9254 -515.49051 0 836900 -515.50244 -515.50244 3.4922201 7.4701079 -16.183127 19.18968 -515.50244 0 837000 -515.50267 -515.50267 1.3468781 1.4006931 3.5298252 -0.88988403 -515.50267 0 837100 -515.50268 -515.50268 0.13433798 -0.80874414 -0.74842714 1.9601852 -515.50268 0 837200 -515.50268 -515.50268 0.0099452036 0.00020141297 0.0017416192 0.027892579 -515.50268 0 837300 -515.50268 -515.50268 -7.0433268e-07 1.1491962e-07 -2.446303e-07 -1.9832874e-06 -515.50268 0 837391 -515.50268 -515.50268 -1.0674081e-08 -1.6568189e-08 -1.8584154e-08 3.1300988e-09 -515.50268 0 Loop time of 1.06108 on 1 procs for 567 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 = -515.490506977 -515.502675932 -515.502675932 Force two-norm initial, final = 1.65596 2.72036e-11 Force max component initial, final = 1.5617 1.47095e-11 Final line search alpha, max atom move = 1 1.47095e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90392 | 0.90392 | 0.90392 | 0.0 | 85.19 Neigh | 0.028069 | 0.028069 | 0.028069 | 0.0 | 2.65 Comm | 0.033642 | 0.033642 | 0.033642 | 0.0 | 3.17 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.015983 | 0.015983 | 0.015983 | 0.0 | 1.51 Other | | 0.07937 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837391 -515.36844 -515.36844 657.77005 -30.844908 27.752174 1976.4029 -515.36844 0 837400 -515.37798 -515.37798 -393.10543 -524.13624 -270.03079 -385.14925 -515.37798 0 837500 -515.38028 -515.38028 19.632807 62.381082 46.428991 -49.911652 -515.38028 0 837600 -515.38033 -515.38033 -0.2473653 -0.1781086 0.71764955 -1.2816369 -515.38033 0 837700 -515.38033 -515.38033 -0.40667155 -0.2230612 -0.75515178 -0.24180168 -515.38033 0 837800 -515.38033 -515.38033 0.012168139 -0.027724907 0.15415899 -0.089929666 -515.38033 0 837900 -515.38033 -515.38033 3.7529861e-05 1.0494909e-06 7.3612596e-05 3.7927496e-05 -515.38033 0 838000 -515.38033 -515.38033 3.1665611e-08 3.4408728e-07 1.3874381e-07 -3.8783426e-07 -515.38033 0 838077 -515.38033 -515.38033 1.438117e-08 1.4319745e-08 1.0106745e-08 1.8717021e-08 -515.38033 0 Loop time of 1.07814 on 1 procs for 686 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 = -515.368440123 -515.380327648 -515.380327648 Force two-norm initial, final = 1.65508 3.34907e-11 Force max component initial, final = 1.56438 1.48138e-11 Final line search alpha, max atom move = 1 1.48138e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86884 | 0.86884 | 0.86884 | 0.0 | 80.59 Neigh | 0.070966 | 0.070966 | 0.070966 | 0.0 | 6.58 Comm | 0.061628 | 0.061628 | 0.061628 | 0.0 | 5.72 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.07 Other | | 0.07585 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838077 -515.25871 -515.25871 568.02039 -146.83633 23.013328 1827.8842 -515.25871 0 838100 -515.26775 -515.26775 -44.260852 -91.927772 -71.693267 30.838481 -515.26775 0 838200 -515.26869 -515.26869 -15.695135 -69.729673 -0.19987902 22.844146 -515.26869 0 838300 -515.26871 -515.26871 0.067024205 0.0037240278 0.20986976 -0.01252117 -515.26871 0 838400 -515.26871 -515.26871 0.21314115 0.10994565 0.35794591 0.17153189 -515.26871 0 838500 -515.26871 -515.26871 0.00067291656 0.0013409899 0.0020512684 -0.0013735086 -515.26871 0 838600 -515.26871 -515.26871 5.9615648e-06 -4.0225195e-05 -2.3582013e-05 8.1691902e-05 -515.26871 0 838700 -515.26871 -515.26871 7.2212678e-08 3.1786954e-07 1.5680936e-07 -2.5804087e-07 -515.26871 0 838737 -515.26871 -515.26871 -8.95313e-08 -1.1269131e-07 -6.538448e-08 -9.0518113e-08 -515.26871 0 Loop time of 0.653251 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.258706683 -515.268713266 -515.268713266 Force two-norm initial, final = 1.5332 1.28417e-10 Force max component initial, final = 1.44753 8.92938e-11 Final line search alpha, max atom move = 1 8.92938e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54722 | 0.54722 | 0.54722 | 0.0 | 83.77 Neigh | 0.033698 | 0.033698 | 0.033698 | 0.0 | 5.16 Comm | 0.018863 | 0.018863 | 0.018863 | 0.0 | 2.89 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.09 Other | | 0.05272 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 838737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838737 -515.28827 -515.28827 -49.601789 -2.9505824 99.275335 -245.13012 -515.28827 0 838800 -515.28848 -515.28848 -2.4942228 -1.9782671 -2.3542586 -3.1501428 -515.28848 0 838900 -515.28848 -515.28848 -0.4122128 -0.2612749 -0.99715428 0.021790776 -515.28848 0 839000 -515.28848 -515.28848 -0.18400222 -0.31090775 -0.0514288 -0.18967012 -515.28848 0 839100 -515.28848 -515.28848 0.0054567472 0.0091212903 0.0099300013 -0.00268105 -515.28848 0 839155 -515.28848 -515.28848 -0.0013236082 -0.00030716029 0.01639285 -0.020056514 -515.28848 0 Loop time of 0.491334 on 1 procs for 418 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 = -515.288271151 -515.288482133 -515.288482133 Force two-norm initial, final = 0.220183 2.05747e-05 Force max component initial, final = 0.194207 1.58905e-05 Final line search alpha, max atom move = 1 1.58905e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41354 | 0.41354 | 0.41354 | 0.0 | 84.17 Neigh | 0.015904 | 0.015904 | 0.015904 | 0.0 | 3.24 Comm | 0.011586 | 0.011586 | 0.011586 | 0.0 | 2.36 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.08 Other | | 0.04984 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 839155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839155 -515.18182 -515.18182 490.17964 -150.35991 -1.6454197 1622.5442 -515.18182 0 839200 -515.18934 -515.18934 17.612274 27.953508 -1.1450786 26.028392 -515.18934 0 839300 -515.18966 -515.18966 -7.6451426 -21.592605 -6.8609116 5.5180884 -515.18966 0 839400 -515.18966 -515.18966 -2.2224063 -2.8026998 -0.31070574 -3.5538132 -515.18966 0 839500 -515.18967 -515.18967 -0.0046351748 -0.0013755183 -0.01327352 0.00074351439 -515.18967 0 839600 -515.18967 -515.18967 -6.1017139e-07 -2.3228359e-07 -6.8442997e-07 -9.1380062e-07 -515.18967 0 839679 -515.18967 -515.18967 -9.537117e-09 -3.5687412e-09 -5.5299638e-09 -1.9512646e-08 -515.18967 0 Loop time of 0.511836 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.181820215 -515.189665053 -515.189665053 Force two-norm initial, final = 1.36131 2.54009e-11 Force max component initial, final = 1.28541 1.54569e-11 Final line search alpha, max atom move = 1 1.54569e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42885 | 0.42885 | 0.42885 | 0.0 | 83.79 Neigh | 0.026902 | 0.026902 | 0.026902 | 0.0 | 5.26 Comm | 0.014679 | 0.014679 | 0.014679 | 0.0 | 2.87 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.04085 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 839679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839679 -515.09775 -515.09775 438.84242 -124.86725 13.170723 1428.2238 -515.09775 0 839700 -515.10307 -515.10307 88.984024 76.812445 68.817193 121.32243 -515.10307 0 839800 -515.10381 -515.10381 1.1193805 0.82511666 0.83901732 1.6940077 -515.10381 0 839900 -515.10382 -515.10382 -1.4531674 -1.5196337 -0.67557736 -2.1642911 -515.10382 0 840000 -515.10382 -515.10382 -0.47887539 -0.668574 0.16706314 -0.93511532 -515.10382 0 840100 -515.10382 -515.10382 0.095843718 -0.22127589 0.074386414 0.43442063 -515.10382 0 840200 -515.10382 -515.10382 0.012222849 0.0054265325 0.014488777 0.016753238 -515.10382 0 840300 -515.10382 -515.10382 0.0056017195 0.019342173 0.0053633803 -0.0079003946 -515.10382 0 840400 -515.10382 -515.10382 -1.5249017e-05 0.0012020767 -0.00094623591 -0.00030158785 -515.10382 0 840500 -515.10382 -515.10382 -1.8110755e-09 -1.1746478e-07 1.6531337e-07 -5.3281816e-08 -515.10382 0 840540 -515.10382 -515.10382 -4.7772717e-09 2.4085194e-09 -2.1487595e-08 4.7472606e-09 -515.10382 0 Loop time of 1.09237 on 1 procs for 861 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 = -515.097752698 -515.103817251 -515.103817251 Force two-norm initial, final = 1.19695 3.97002e-11 Force max component initial, final = 1.1319 1.70351e-11 Final line search alpha, max atom move = 1 1.70351e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92114 | 0.92114 | 0.92114 | 0.0 | 84.33 Neigh | 0.059349 | 0.059349 | 0.059349 | 0.0 | 5.43 Comm | 0.025042 | 0.025042 | 0.025042 | 0.0 | 2.29 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.08 Other | | 0.08579 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 840540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840540 -515.02763 -515.02763 383.54972 -83.929442 23.372185 1211.2064 -515.02763 0 840600 -515.03194 -515.03194 -46.159448 -73.952688 -58.970552 -5.5551049 -515.03194 0 840700 -515.03201 -515.03201 3.9916702 3.4884968 3.8706891 4.6158246 -515.03201 0 840800 -515.03201 -515.03201 0.083854297 0.32668755 0.17814274 -0.2532674 -515.03201 0 840900 -515.03201 -515.03201 -0.00024090096 -0.0030582108 -0.010553389 0.012888897 -515.03201 0 841000 -515.03201 -515.03201 -0.00033479053 0.0009718314 -0.00094425305 -0.0010319499 -515.03201 0 841100 -515.03201 -515.03201 -8.7780332e-06 1.040366e-05 5.7281925e-05 -9.4019685e-05 -515.03201 0 841164 -515.03201 -515.03201 -1.2405772e-05 4.7667312e-05 -1.724202e-05 -6.7642607e-05 -515.03201 0 Loop time of 0.785149 on 1 procs for 624 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 = -515.027630867 -515.032011467 -515.032011467 Force two-norm initial, final = 1.01339 6.93938e-08 Force max component initial, final = 0.960248 5.36252e-08 Final line search alpha, max atom move = 1 5.36252e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68379 | 0.68379 | 0.68379 | 0.0 | 87.09 Neigh | 0.030622 | 0.030622 | 0.030622 | 0.0 | 3.90 Comm | 0.018457 | 0.018457 | 0.018457 | 0.0 | 2.35 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.0516 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 841164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841164 -514.97186 -514.97186 329.1576 -29.068141 31.153628 985.3873 -514.97186 0 841200 -514.97464 -514.97464 -11.145741 -8.0014301 -12.443421 -12.992373 -514.97464 0 841300 -514.97479 -514.97479 -0.00012651732 -0.092375648 0.44333582 -0.35133972 -514.97479 0 841400 -514.97479 -514.97479 -0.62373853 -1.1284481 -0.329674 -0.4130935 -514.97479 0 841434 -514.97479 -514.97479 -0.061956009 -0.051349788 -0.0029061705 -0.13161207 -514.97479 0 Loop time of 0.309217 on 1 procs for 270 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 = -514.971861652 -514.974789401 -514.974789401 Force two-norm initial, final = 0.822897 0.000186673 Force max component initial, final = 0.781462 0.000104374 Final line search alpha, max atom move = 1 0.000104374 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23651 | 0.23651 | 0.23651 | 0.0 | 76.49 Neigh | 0.041872 | 0.041872 | 0.041872 | 0.0 | 13.54 Comm | 0.0088382 | 0.0088382 | 0.0088382 | 0.0 | 2.86 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.08 Other | | 0.02169 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841434 -514.93071 -514.93071 279.15187 39.377964 37.961123 760.11652 -514.93071 0 841500 -514.93244 -514.93244 25.727896 44.365249 22.476673 10.341766 -514.93244 0 841600 -514.93248 -514.93248 -1.0065239 -4.1341261 -1.0454781 2.1600324 -514.93248 0 841700 -514.93248 -514.93248 -1.6659593 -0.13988169 -2.0469607 -2.8110356 -514.93248 0 841800 -514.93248 -514.93248 -0.018855024 0.017938412 -0.023015481 -0.051488004 -514.93248 0 841900 -514.93248 -514.93248 -0.0094438306 -0.0017659197 0.00067624551 -0.027241818 -514.93248 0 841923 -514.93248 -514.93248 0.010916599 -0.0041364234 0.029280449 0.0076057722 -514.93248 0 Loop time of 0.949573 on 1 procs for 489 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 = -514.930710128 -514.932476969 -514.932476969 Force two-norm initial, final = 0.6355 2.72335e-05 Force max component initial, final = 0.602974 2.32324e-05 Final line search alpha, max atom move = 1 2.32324e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81739 | 0.81739 | 0.81739 | 0.0 | 86.08 Neigh | 0.038914 | 0.038914 | 0.038914 | 0.0 | 4.10 Comm | 0.016336 | 0.016336 | 0.016336 | 0.0 | 1.72 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.05 Other | | 0.07631 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841923 -514.90447 -514.90447 229.77115 107.84354 44.558008 536.91189 -514.90447 0 842000 -514.90535 -514.90535 0.26434384 -3.0028884 -4.0332264 7.8291464 -514.90535 0 842100 -514.90536 -514.90536 0.62455939 -0.14908927 1.8873136 0.13545379 -514.90536 0 842200 -514.90536 -514.90536 0.065994854 -0.020691508 -0.25949938 0.47817545 -514.90536 0 842300 -514.90536 -514.90536 0.078930111 0.052840372 0.11417076 0.069779201 -514.90536 0 842387 -514.90536 -514.90536 0.011567575 0.00081802946 0.049674772 -0.015790075 -514.90536 0 Loop time of 1.13559 on 1 procs for 464 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 = -514.904473617 -514.905363457 -514.905363457 Force two-norm initial, final = 0.457102 4.301e-05 Force max component initial, final = 0.426011 3.94214e-05 Final line search alpha, max atom move = 1 3.94214e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96506 | 0.96506 | 0.96506 | 0.0 | 84.98 Neigh | 0.087981 | 0.087981 | 0.087981 | 0.0 | 7.75 Comm | 0.032883 | 0.032883 | 0.032883 | 0.0 | 2.90 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.05 Other | | 0.049 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 842387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842387 -514.89141 -514.89141 75.064411 -29.387665 11.779305 242.80159 -514.89141 0 842400 -514.89156 -514.89156 -83.923347 -27.271175 -111.35472 -113.14415 -514.89156 0 842500 -514.8916 -514.8916 -0.63649777 0.54540806 -0.75108317 -1.7038182 -514.8916 0 842600 -514.8916 -514.8916 0.088995784 0.17891359 0.037310361 0.050763398 -514.8916 0 842700 -514.8916 -514.8916 0.16533787 0.21593166 0.32209474 -0.042012791 -514.8916 0 842800 -514.8916 -514.8916 0.0075492793 0.044460829 -0.06580074 0.043987749 -514.8916 0 842900 -514.8916 -514.8916 0.00012483555 0.00013346168 0.00014192842 9.9116573e-05 -514.8916 0 843000 -514.8916 -514.8916 4.5472054e-07 9.9608687e-07 1.275919e-06 -9.0784428e-07 -514.8916 0 843002 -514.8916 -514.8916 1.1572183e-06 5.4789961e-07 2.0270969e-07 2.7210457e-06 -514.8916 0 Loop time of 1.03477 on 1 procs for 615 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 = -514.891406774 -514.891596254 -514.891596254 Force two-norm initial, final = 0.204206 2.44037e-09 Force max component initial, final = 0.192685 2.15938e-09 Final line search alpha, max atom move = 1 2.15938e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86718 | 0.86718 | 0.86718 | 0.0 | 83.80 Neigh | 0.033822 | 0.033822 | 0.033822 | 0.0 | 3.27 Comm | 0.018059 | 0.018059 | 0.018059 | 0.0 | 1.75 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.06 Other | | 0.1149 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 843002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843002 -514.89045 -514.89045 3.3130259 5.020345 -11.195326 16.114059 -514.89045 0 843100 -514.89045 -514.89045 0.41809887 0.41593432 0.66014054 0.17822173 -514.89045 0 843200 -514.89045 -514.89045 0.21084936 0.49563399 0.1217586 0.015155514 -514.89045 0 843300 -514.89045 -514.89045 0.11976815 0.058332366 0.25599031 0.044981766 -514.89045 0 843400 -514.89045 -514.89045 -0.01438741 -0.014423001 -0.011612467 -0.017126763 -514.89045 0 843500 -514.89045 -514.89045 -8.7528635e-06 -2.682456e-05 2.2266879e-05 -2.170091e-05 -514.89045 0 843600 -514.89045 -514.89045 -1.4483563e-07 -1.9869291e-07 -1.0558262e-07 -1.3023135e-07 -514.89045 0 843667 -514.89045 -514.89045 -2.1379205e-09 -4.166104e-08 -2.6088517e-09 3.785613e-08 -514.89045 0 Loop time of 1.18273 on 1 procs for 665 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 = -514.890449903 -514.890450863 -514.890450863 Force two-norm initial, final = 0.0166865 4.53647e-11 Force max component initial, final = 0.0127888 3.30641e-11 Final line search alpha, max atom move = 1 3.30641e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0498 | 1.0498 | 1.0498 | 0.0 | 88.76 Neigh | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.15 Comm | 0.033968 | 0.033968 | 0.033968 | 0.0 | 2.87 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.06 Other | | 0.09641 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 843667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843667 -514.90187 -514.90187 -60.67604 43.12832 -24.677097 -200.47934 -514.90187 0 843700 -514.902 -514.902 -8.2794958 -8.986643 -24.464839 8.6129951 -514.902 0 843800 -514.902 -514.902 -0.092360638 -1.1927597 1.0388916 -0.12321382 -514.902 0 843900 -514.902 -514.902 0.67104128 0.45035483 1.2504442 0.31232487 -514.902 0 844000 -514.902 -514.902 0.096358848 0.14576668 0.28945243 -0.14614257 -514.902 0 844100 -514.902 -514.902 0.025268465 0.038212645 0.020300893 0.017291856 -514.902 0 844200 -514.902 -514.902 0.0017534351 0.001228269 0.0022644174 0.001767619 -514.902 0 844284 -514.902 -514.902 7.9648285e-05 0.00017168269 -6.3102246e-05 0.00013036441 -514.902 0 Loop time of 0.981779 on 1 procs for 617 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 = -514.901872586 -514.902004013 -514.902004013 Force two-norm initial, final = 0.171814 1.99477e-07 Force max component initial, final = 0.15911 1.36245e-07 Final line search alpha, max atom move = 1 1.36245e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86268 | 0.86268 | 0.86268 | 0.0 | 87.87 Neigh | 0.030475 | 0.030475 | 0.030475 | 0.0 | 3.10 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 1.86 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.07 Other | | 0.06954 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 844284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844284 -514.92585 -514.92585 -197.08437 -59.810077 -65.670242 -465.77279 -514.92585 0 844300 -514.92645 -514.92645 -13.633561 -2.7362314 -32.189743 -5.9747094 -514.92645 0 844400 -514.92656 -514.92656 -6.877798 -8.6460519 -10.085023 -1.9023189 -514.92656 0 844500 -514.92656 -514.92656 -1.7043015 -2.74184 -0.48276144 -1.888303 -514.92656 0 844600 -514.92656 -514.92656 -1.0498159 0.31401809 -1.6840034 -1.7794623 -514.92656 0 844700 -514.92656 -514.92656 -0.035929002 -0.035472953 -0.040494545 -0.031819507 -514.92656 0 844800 -514.92656 -514.92656 -1.9049109e-05 -6.6097149e-06 -9.3409346e-06 -4.1196679e-05 -514.92656 0 844842 -514.92656 -514.92656 -1.3992209e-05 -2.891219e-05 -3.7032345e-05 2.3967909e-05 -514.92656 0 Loop time of 1.30768 on 1 procs for 558 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 = -514.925845481 -514.9265623 -514.9265623 Force two-norm initial, final = 0.394724 1.18072e-07 Force max component initial, final = 0.369639 2.93846e-08 Final line search alpha, max atom move = 1 2.93846e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0831 | 1.0831 | 1.0831 | 0.0 | 82.83 Neigh | 0.03494 | 0.03494 | 0.03494 | 0.0 | 2.67 Comm | 0.039087 | 0.039087 | 0.039087 | 0.0 | 2.99 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.05 Other | | 0.1497 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844842 -514.96479 -514.96479 -258.84424 -41.878884 -59.048504 -675.60534 -514.96479 0 844900 -514.96628 -514.96628 12.738266 17.2199 13.628161 7.3667382 -514.96628 0 845000 -514.96633 -514.96633 -3.7407937 -3.0028531 -2.4447127 -5.7748154 -514.96633 0 845100 -514.96633 -514.96633 1.0260155 0.85525884 1.3485269 0.87426087 -514.96633 0 845200 -514.96633 -514.96633 0.46964186 0.37556329 0.67173687 0.36162542 -514.96633 0 845300 -514.96633 -514.96633 0.012026473 -0.01251468 -0.053578592 0.10217269 -514.96633 0 845400 -514.96633 -514.96633 9.2389946e-05 0.00013395496 0.00022967931 -8.6464438e-05 -514.96633 0 845500 -514.96633 -514.96633 3.5497033e-06 -5.4661118e-06 1.7454873e-05 -1.3396508e-06 -514.96633 0 845600 -514.96633 -514.96633 9.7335607e-08 -1.4950033e-06 -6.85208e-07 2.4722182e-06 -514.96633 0 845700 -514.96633 -514.96633 7.5062784e-10 2.846961e-09 4.0408726e-09 -4.6359501e-09 -514.96633 0 845776 -514.96633 -514.96633 -2.5288589e-08 -5.5143068e-08 -1.6764175e-08 -3.958525e-09 -514.96633 0 Loop time of 2.17183 on 1 procs for 934 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 = -514.964791314 -514.966326046 -514.966326046 Force two-norm initial, final = 0.56668 4.84846e-11 Force max component initial, final = 0.536075 4.3745e-11 Final line search alpha, max atom move = 1 4.3745e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8971 | 1.8971 | 1.8971 | 0.0 | 87.35 Neigh | 0.073823 | 0.073823 | 0.073823 | 0.0 | 3.40 Comm | 0.071256 | 0.071256 | 0.071256 | 0.0 | 3.28 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.05 Other | | 0.1284 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845776 -515.0186 -515.0186 -296.37765 26.020955 -52.203664 -862.95025 -515.0186 0 845800 -515.02094 -515.02094 7.1555177 15.662985 -106.85114 112.65471 -515.02094 0 845900 -515.02115 -515.02115 4.7268013 -1.1408998 6.6632773 8.6580264 -515.02115 0 846000 -515.02115 -515.02115 -0.62776129 -1.2481099 -0.6812744 0.046100392 -515.02115 0 846100 -515.02115 -515.02115 -0.0848876 0.010072145 -0.20393747 -0.060797478 -515.02115 0 846200 -515.02115 -515.02115 -0.094176781 -0.17105987 -0.093242701 -0.018227771 -515.02115 0 846242 -515.02115 -515.02115 -0.00074304398 -0.0049376683 0.0007103682 0.0019981682 -515.02115 0 Loop time of 0.804607 on 1 procs for 466 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 = -515.018601135 -515.021154071 -515.021154071 Force two-norm initial, final = 0.722127 5.56203e-06 Force max component initial, final = 0.684577 3.9159e-06 Final line search alpha, max atom move = 1 3.9159e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68171 | 0.68171 | 0.68171 | 0.0 | 84.73 Neigh | 0.030098 | 0.030098 | 0.030098 | 0.0 | 3.74 Comm | 0.027019 | 0.027019 | 0.027019 | 0.0 | 3.36 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.05 Other | | 0.06524 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846242 -515.08694 -515.08694 -336.11587 80.245898 -44.818271 -1043.7752 -515.08694 0 846300 -515.09059 -515.09059 -12.192089 1.1087522 -41.047744 3.362724 -515.09059 0 846400 -515.09075 -515.09075 6.1683617 3.3121486 7.9928305 7.2001061 -515.09075 0 846500 -515.09075 -515.09075 1.622235 -1.213089 0.81680316 5.262991 -515.09075 0 846600 -515.09075 -515.09075 -0.024578049 -0.097127413 -0.18106182 0.20445509 -515.09075 0 846692 -515.09075 -515.09075 -0.023216904 -0.0095799252 -0.025081383 -0.034989403 -515.09075 0 Loop time of 0.605659 on 1 procs for 450 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 = -515.086935858 -515.090748168 -515.090748168 Force two-norm initial, final = 0.875319 4.17088e-05 Force max component initial, final = 0.827807 2.77507e-05 Final line search alpha, max atom move = 1 2.77507e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45432 | 0.45432 | 0.45432 | 0.0 | 75.01 Neigh | 0.035939 | 0.035939 | 0.035939 | 0.0 | 5.93 Comm | 0.014352 | 0.014352 | 0.014352 | 0.0 | 2.37 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.07 Other | | 0.1005 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 846692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846692 -515.16936 -515.16936 -383.53658 117.4246 -35.578131 -1232.4562 -515.16936 0 846700 -515.17303 -515.17303 5.5796926 -81.092591 336.67597 -238.8443 -515.17303 0 846800 -515.17458 -515.17458 10.983556 16.351253 -6.0523467 22.651763 -515.17458 0 846900 -515.17463 -515.17463 3.7097269 7.4267884 3.0383301 0.66406227 -515.17463 0 847000 -515.17463 -515.17463 2.5750801 1.8302895 1.4588319 4.4361191 -515.17463 0 847100 -515.17463 -515.17463 0.023228924 -0.00033947224 0.064224357 0.0058018879 -515.17463 0 847200 -515.17463 -515.17463 -0.0062440263 -0.0046025328 -0.0083046907 -0.0058248555 -515.17463 0 847299 -515.17463 -515.17463 0.00088780623 0.00065747012 0.001298216 0.00070773261 -515.17463 0 Loop time of 0.838254 on 1 procs for 607 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 = -515.169358813 -515.174626107 -515.174626107 Force two-norm initial, final = 1.03406 1.40861e-06 Force max component initial, final = 0.977152 1.02897e-06 Final line search alpha, max atom move = 1 1.02897e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68603 | 0.68603 | 0.68603 | 0.0 | 81.84 Neigh | 0.049527 | 0.049527 | 0.049527 | 0.0 | 5.91 Comm | 0.032945 | 0.032945 | 0.032945 | 0.0 | 3.93 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.07 Other | | 0.06902 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847299 -515.26481 -515.26481 -457.96965 123.19077 -23.171829 -1473.9279 -515.26481 0 847300 -515.26513 -515.26513 316.51691 447.5511 387.84085 114.15877 -515.26513 0 847400 -515.27176 -515.27176 18.346469 90.626002 -51.087733 15.501138 -515.27176 0 847500 -515.27183 -515.27183 1.8782256 5.1640781 1.9087298 -1.4381309 -515.27183 0 847600 -515.27183 -515.27183 -1.4008403 -0.23376615 -1.8908467 -2.077908 -515.27183 0 847700 -515.27183 -515.27183 0.030151508 -0.11780458 0.13432832 0.073930785 -515.27183 0 847800 -515.27183 -515.27183 0.06606693 0.1622352 -0.055654394 0.091619978 -515.27183 0 847869 -515.27183 -515.27183 -0.017897595 -0.018443247 -0.010900473 -0.024349065 -515.27183 0 Loop time of 0.607322 on 1 procs for 570 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.264808204 -515.271828022 -515.271828022 Force two-norm initial, final = 1.23055 2.57613e-05 Force max component initial, final = 1.1682 1.93002e-05 Final line search alpha, max atom move = 1 1.93002e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49328 | 0.49328 | 0.49328 | 0.0 | 81.22 Neigh | 0.047497 | 0.047497 | 0.047497 | 0.0 | 7.82 Comm | 0.018171 | 0.018171 | 0.018171 | 0.0 | 2.99 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.09 Other | | 0.04772 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 847869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847869 -515.37162 -515.37162 -540.34515 106.57205 -40.269559 -1687.3379 -515.37162 0 847900 -515.38016 -515.38016 48.730432 161.3499 69.255182 -84.413789 -515.38016 0 848000 -515.38077 -515.38077 -1.9360118 0.31964437 6.6942349 -12.821915 -515.38077 0 848100 -515.38078 -515.38078 0.20931225 -0.81160007 0.78669235 0.65284446 -515.38078 0 848200 -515.38078 -515.38078 -0.26381482 -0.11058237 -0.33254994 -0.34831215 -515.38078 0 848300 -515.38078 -515.38078 -0.00015451651 -0.00036092147 0.00040029097 -0.00050291902 -515.38078 0 Loop time of 0.457381 on 1 procs for 431 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.371616518 -515.380776567 -515.380776567 Force two-norm initial, final = 1.40382 1.53366e-06 Force max component initial, final = 1.33685 3.9849e-07 Final line search alpha, max atom move = 1 3.9849e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36882 | 0.36882 | 0.36882 | 0.0 | 80.64 Neigh | 0.039103 | 0.039103 | 0.039103 | 0.0 | 8.55 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 3.04 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.09 Other | | 0.03503 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 848300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848300 -515.49129 -515.49129 -724.42894 -60.08313 -78.618209 -2034.5855 -515.49129 0 848400 -515.50376 -515.50376 -53.109778 -48.376788 -102.98258 -7.969961 -515.50376 0 848500 -515.50391 -515.50391 -6.2960393 5.7549204 -8.3334695 -16.309569 -515.50391 0 848600 -515.50391 -515.50391 3.0989752 2.5273046 4.3894919 2.3801291 -515.50391 0 848700 -515.50391 -515.50391 0.024233064 0.098347101 0.18747299 -0.2131209 -515.50391 0 848800 -515.50391 -515.50391 0.010809716 -0.020248361 0.049558361 0.0031191464 -515.50391 0 848828 -515.50391 -515.50391 0.027746451 0.075546377 -0.04014703 0.047840007 -515.50391 0 Loop time of 0.69 on 1 procs for 528 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 = -515.491287299 -515.503912236 -515.503912236 Force two-norm initial, final = 1.68145 7.96155e-05 Force max component initial, final = 1.61124 5.97848e-05 Final line search alpha, max atom move = 1 5.97848e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49345 | 0.49345 | 0.49345 | 0.0 | 71.51 Neigh | 0.093486 | 0.093486 | 0.093486 | 0.0 | 13.55 Comm | 0.031838 | 0.031838 | 0.031838 | 0.0 | 4.61 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.08 Other | | 0.07061 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848828 -515.62466 -515.62466 -698.32749 -44.301026 -23.764776 -2026.9167 -515.62466 0 848900 -515.63704 -515.63704 109.4822 309.4506 77.183332 -58.18732 -515.63704 0 849000 -515.63739 -515.63739 0.68225567 3.7852276 -6.2008315 4.4623709 -515.63739 0 849100 -515.63739 -515.63739 0.46149952 0.6974908 0.051123576 0.63588419 -515.63739 0 849200 -515.63739 -515.63739 -0.19871367 0.0075684206 0.075974896 -0.67968434 -515.63739 0 849300 -515.63739 -515.63739 -0.26957017 -0.069342949 -0.47755413 -0.26181345 -515.63739 0 849400 -515.63739 -515.63739 -0.12775136 -0.2064065 -0.02651136 -0.15033621 -515.63739 0 849500 -515.63739 -515.63739 -0.030769753 -0.022741386 -0.017437044 -0.052130829 -515.63739 0 849600 -515.63739 -515.63739 -0.00076956839 -0.00085470007 -0.00091296054 -0.00054104457 -515.63739 0 849700 -515.63739 -515.63739 -3.688554e-07 -4.753941e-07 -2.4816368e-07 -3.8300842e-07 -515.63739 0 849800 -515.63739 -515.63739 -3.009064e-10 1.7081179e-08 4.2072336e-09 -2.2191132e-08 -515.63739 0 849809 -515.63739 -515.63739 8.39301e-09 -1.5107165e-08 -1.0460094e-08 5.0746289e-08 -515.63739 0 Loop time of 1.23771 on 1 procs for 981 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 = -515.62465818 -515.637392262 -515.637392262 Force two-norm initial, final = 1.67737 4.36959e-11 Force max component initial, final = 1.60424 4.01695e-11 Final line search alpha, max atom move = 1 4.01695e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 85.36 Neigh | 0.040888 | 0.040888 | 0.040888 | 0.0 | 3.30 Comm | 0.029879 | 0.029879 | 0.029879 | 0.0 | 2.41 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.07 Other | | 0.1093 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 849809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849809 -515.75966 -515.75966 -649.06314 -68.568764 43.030768 -1921.6514 -515.75966 0 849900 -515.77123 -515.77123 -215.85209 -166.05349 -274.41505 -207.08773 -515.77123 0 850000 -515.77129 -515.77129 13.632504 11.866081 3.6655998 25.36583 -515.77129 0 850100 -515.77129 -515.77129 1.3646591 -1.1211335 2.3533967 2.861714 -515.77129 0 850200 -515.77129 -515.77129 0.0040344046 0.01122321 -0.0077002795 0.0085802835 -515.77129 0 850300 -515.77129 -515.77129 -0.00086907735 0.00058802397 0.00014835456 -0.0033436106 -515.77129 0 850331 -515.77129 -515.77129 0.0060036846 0.0069831677 0.0056749496 0.0053529366 -515.77129 0 Loop time of 0.539861 on 1 procs for 522 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759659542 -515.771294806 -515.771294806 Force two-norm initial, final = 1.59404 8.29569e-06 Force max component initial, final = 1.52012 5.52057e-06 Final line search alpha, max atom move = 1 5.52057e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44399 | 0.44399 | 0.44399 | 0.0 | 82.24 Neigh | 0.036541 | 0.036541 | 0.036541 | 0.0 | 6.77 Comm | 0.015782 | 0.015782 | 0.015782 | 0.0 | 2.92 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.09 Other | | 0.04297 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 850331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850331 -515.88541 -515.88541 -626.24973 -212.99074 63.527182 -1729.2856 -515.88541 0 850400 -515.89471 -515.89471 4.7943244 -9.027068 -5.2657546 28.675796 -515.89471 0 850500 -515.89491 -515.89491 -4.0103841 -2.1053802 -5.4649292 -4.460843 -515.89491 0 850600 -515.89491 -515.89491 -0.27878212 1.7867646 -1.5203812 -1.1027297 -515.89491 0 850700 -515.89491 -515.89491 0.08137495 0.098880399 0.14607929 -0.000834842 -515.89491 0 850800 -515.89491 -515.89491 0.045107683 0.046031298 0.044418798 0.044872952 -515.89491 0 850900 -515.89491 -515.89491 0.0019631664 -0.0006698386 0.0065122615 4.7076154e-05 -515.89491 0 850935 -515.89491 -515.89491 -0.0012416652 -0.00016464021 -0.00067166671 -0.0028886886 -515.89491 0 Loop time of 0.783705 on 1 procs for 604 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 = -515.885409164 -515.894914087 -515.894914087 Force two-norm initial, final = 1.4464 2.35777e-06 Force max component initial, final = 1.3673 2.28433e-06 Final line search alpha, max atom move = 1 2.28433e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64119 | 0.64119 | 0.64119 | 0.0 | 81.81 Neigh | 0.062963 | 0.062963 | 0.062963 | 0.0 | 8.03 Comm | 0.020285 | 0.020285 | 0.020285 | 0.0 | 2.59 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.07 Other | | 0.05858 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 850935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850935 -515.98948 -515.98948 -491.27626 -278.43958 166.2909 -1361.6801 -515.98948 0 851000 -515.99523 -515.99523 -53.064352 -6.5512463 -21.245316 -131.39649 -515.99523 0 851100 -515.99536 -515.99536 23.092643 31.102216 23.733406 14.442307 -515.99536 0 851200 -515.99536 -515.99536 0.33568862 0.54918802 0.084878107 0.37299972 -515.99536 0 851300 -515.99536 -515.99536 0.0025598492 -0.010283234 0.013146748 0.0048160339 -515.99536 0 851400 -515.99536 -515.99536 0.00010829728 3.2384827e-05 0.00029119947 1.3075414e-06 -515.99536 0 851500 -515.99536 -515.99536 2.372964e-06 4.587977e-06 6.0358718e-08 2.4705563e-06 -515.99536 0 851570 -515.99536 -515.99536 2.0478501e-07 2.6469954e-07 3.8942701e-07 -3.9771534e-08 -515.99536 0 Loop time of 0.691248 on 1 procs for 635 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98947696 -515.995359103 -515.995359103 Force two-norm initial, final = 1.16054 3.75428e-10 Force max component initial, final = 1.07619 3.0765e-10 Final line search alpha, max atom move = 1 3.0765e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57892 | 0.57892 | 0.57892 | 0.0 | 83.75 Neigh | 0.03874 | 0.03874 | 0.03874 | 0.0 | 5.60 Comm | 0.018998 | 0.018998 | 0.018998 | 0.0 | 2.75 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.08 Other | | 0.05389 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851570 -516.05853 -516.05853 -323.26268 -359.39841 269.95599 -880.34564 -516.05853 0 851600 -516.06076 -516.06076 -14.562086 26.111679 -47.346824 -22.451115 -516.06076 0 851700 -516.06097 -516.06097 8.2885029 12.236691 3.9653796 8.6634379 -516.06097 0 851800 -516.06098 -516.06098 0.18267043 0.25276398 0.31020807 -0.014960764 -516.06098 0 851900 -516.06098 -516.06098 0.072632865 0.036253842 0.15613826 0.025506495 -516.06098 0 851998 -516.06098 -516.06098 -0.0021482735 0.030179573 -0.1394343 0.1028099 -516.06098 0 Loop time of 0.462819 on 1 procs for 428 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 = -516.058527329 -516.060977217 -516.060977217 Force two-norm initial, final = 0.813861 0.000142646 Force max component initial, final = 0.695553 0.000110126 Final line search alpha, max atom move = 1 0.000110126 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37236 | 0.37236 | 0.37236 | 0.0 | 80.45 Neigh | 0.039834 | 0.039834 | 0.039834 | 0.0 | 8.61 Comm | 0.013671 | 0.013671 | 0.013671 | 0.0 | 2.95 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.08 Other | | 0.03651 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 851998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851998 -516.08589 -516.08589 -138.45923 -430.68438 360.36097 -345.05429 -516.08589 0 852000 -516.08597 -516.08597 -34.684698 -37.265165 -65.684588 -1.10434 -516.08597 0 852100 -516.0863 -516.0863 -0.26370603 0.039261784 1.0687019 -1.8990818 -516.0863 0 852200 -516.08631 -516.08631 1.7772185 2.3708262 1.6484211 1.3124083 -516.08631 0 852300 -516.08631 -516.08631 0.039871872 -0.40529755 -0.88611266 1.4110258 -516.08631 0 852400 -516.08631 -516.08631 0.00301239 0.013198616 0.01311511 -0.017276556 -516.08631 0 852416 -516.08631 -516.08631 0.068772708 0.099901359 -0.0030903538 0.10950712 -516.08631 0 Loop time of 0.606644 on 1 procs for 418 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 = -516.085890321 -516.08630744 -516.08630744 Force two-norm initial, final = 0.528234 0.000117396 Force max component initial, final = 0.340213 8.65057e-05 Final line search alpha, max atom move = 1 8.65057e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50297 | 0.50297 | 0.50297 | 0.0 | 82.91 Neigh | 0.023964 | 0.023964 | 0.023964 | 0.0 | 3.95 Comm | 0.013153 | 0.013153 | 0.013153 | 0.0 | 2.17 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.07 Other | | 0.06605 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 852416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852416 -516.07361 -516.07361 38.45198 -469.17663 423.2451 161.28747 -516.07361 0 852500 -516.07377 -516.07377 -0.35496489 -1.4360623 -0.23309914 0.60426677 -516.07377 0 852600 -516.07377 -516.07377 0.0043508074 0.019244549 -0.033184758 0.026992631 -516.07377 0 852611 -516.07377 -516.07377 0.019148705 -0.037931374 0.037846821 0.057530668 -516.07377 0 Loop time of 0.197105 on 1 procs for 195 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.073608389 -516.073772327 -516.073772327 Force two-norm initial, final = 0.517046 6.68178e-05 Force max component initial, final = 0.370589 4.54404e-05 Final line search alpha, max atom move = 1 4.54404e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16428 | 0.16428 | 0.16428 | 0.0 | 83.35 Neigh | 0.011668 | 0.011668 | 0.011668 | 0.0 | 5.92 Comm | 0.0056307 | 0.0056307 | 0.0056307 | 0.0 | 2.86 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.08 Other | | 0.01529 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 852611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852611 -516.03112 -516.03112 184.23779 -462.15138 449.77215 565.09259 -516.03112 0 852700 -516.03215 -516.03215 -3.7315318 -19.672482 0.98375172 7.4941353 -516.03215 0 852800 -516.03216 -516.03216 0.21274102 2.0175637 -1.0143952 -0.36494551 -516.03216 0 852900 -516.03216 -516.03216 0.83877763 2.5808795 -0.95528949 0.89074288 -516.03216 0 853000 -516.03216 -516.03216 -0.0024217539 -0.30442 0.11274703 0.18440771 -516.03216 0 853100 -516.03216 -516.03216 0.03285617 0.012479753 0.071301434 0.014787324 -516.03216 0 853118 -516.03216 -516.03216 0.00063106427 -0.0012859435 -0.0010252777 0.004204414 -516.03216 0 Loop time of 0.512702 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.031116108 -516.032157845 -516.032157845 Force two-norm initial, final = 0.693943 6.0355e-06 Force max component initial, final = 0.446361 3.32079e-06 Final line search alpha, max atom move = 1 3.32079e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42964 | 0.42964 | 0.42964 | 0.0 | 83.80 Neigh | 0.027019 | 0.027019 | 0.027019 | 0.0 | 5.27 Comm | 0.014561 | 0.014561 | 0.014561 | 0.0 | 2.84 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.09 Other | | 0.04091 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 853118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853118 -515.97107 -515.97107 286.72487 -408.33851 440.91342 827.59969 -515.97107 0 853200 -515.97312 -515.97312 -0.4336099 -16.959157 -7.4710953 23.129423 -515.97312 0 853300 -515.97313 -515.97313 1.9190146 0.79227779 0.70580757 4.2589585 -515.97313 0 853400 -515.97313 -515.97313 0.18534604 0.17322005 0.31141415 0.071403915 -515.97313 0 853500 -515.97313 -515.97313 -0.39876695 -0.53836014 -0.38660904 -0.27133168 -515.97313 0 853526 -515.97313 -515.97313 0.091619813 0.021214595 0.2360012 0.017643644 -515.97313 0 Loop time of 0.516052 on 1 procs for 408 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 = -515.971071408 -515.973134525 -515.973134525 Force two-norm initial, final = 0.83693 0.000203075 Force max component initial, final = 0.653782 0.00018644 Final line search alpha, max atom move = 1 0.00018644 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44121 | 0.44121 | 0.44121 | 0.0 | 85.50 Neigh | 0.019546 | 0.019546 | 0.019546 | 0.0 | 3.79 Comm | 0.011892 | 0.011892 | 0.011892 | 0.0 | 2.30 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.07 Other | | 0.04294 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853526 -515.90546 -515.90546 346.40005 -314.63606 405.11922 948.71698 -515.90546 0 853600 -515.90802 -515.90802 -4.7459096 -7.0225719 -1.7878094 -5.4273476 -515.90802 0 853700 -515.90807 -515.90807 -1.4293004 -0.096834122 -5.6652633 1.4741961 -515.90807 0 853800 -515.90807 -515.90807 -0.57271286 -0.9581654 -0.41341714 -0.34655603 -515.90807 0 853900 -515.90807 -515.90807 -1.6568584 0.46708808 -2.4388688 -2.9987946 -515.90807 0 854000 -515.90807 -515.90807 -0.014849157 -0.028956967 -0.017521588 0.0019310839 -515.90807 0 854100 -515.90807 -515.90807 -1.6175073e-05 9.0703399e-05 5.3913816e-05 -0.00019314243 -515.90807 0 854159 -515.90807 -515.90807 -0.00011550191 1.138978e-05 -0.00010761359 -0.0002502819 -515.90807 0 Loop time of 0.880601 on 1 procs for 633 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 = -515.905463644 -515.908067841 -515.908067841 Force two-norm initial, final = 0.887003 2.34576e-07 Force max component initial, final = 0.749588 1.97735e-07 Final line search alpha, max atom move = 1 1.97735e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73651 | 0.73651 | 0.73651 | 0.0 | 83.64 Neigh | 0.035948 | 0.035948 | 0.035948 | 0.0 | 4.08 Comm | 0.026544 | 0.026544 | 0.026544 | 0.0 | 3.01 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.07 Other | | 0.08091 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 854159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854159 -515.84377 -515.84377 371.53454 -189.23345 351.62622 952.21085 -515.84377 0 854200 -515.8462 -515.8462 -10.511116 -22.36453 -6.0920584 -3.0767583 -515.8462 0 854300 -515.84631 -515.84631 14.821321 1.6248141 23.477191 19.361957 -515.84631 0 854400 -515.84631 -515.84631 -3.0530005 -2.6855753 -6.139435 -0.33399121 -515.84631 0 854500 -515.84632 -515.84632 0.40798483 1.1017274 -0.20650278 0.3287299 -515.84632 0 854600 -515.84632 -515.84632 -0.0057100918 -0.0053738027 -0.012075957 0.00031948418 -515.84632 0 854700 -515.84632 -515.84632 -0.00023089797 0.00059625501 -0.0027567295 0.0014677806 -515.84632 0 854764 -515.84632 -515.84632 -6.7389024e-06 4.1834768e-05 -1.5423856e-05 -4.6627619e-05 -515.84632 0 Loop time of 1.02289 on 1 procs for 605 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 = -515.843766858 -515.846315353 -515.846315353 Force two-norm initial, final = 0.851145 7.21511e-08 Force max component initial, final = 0.752504 3.68466e-08 Final line search alpha, max atom move = 1 3.68466e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80217 | 0.80217 | 0.80217 | 0.0 | 78.42 Neigh | 0.097283 | 0.097283 | 0.097283 | 0.0 | 9.51 Comm | 0.035413 | 0.035413 | 0.035413 | 0.0 | 3.46 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.07 Other | | 0.08711 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 854764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854764 -515.7928 -515.7928 375.11995 -36.861655 290.48646 871.73503 -515.7928 0 854800 -515.79472 -515.79472 -24.089293 -60.621927 -28.177019 16.531066 -515.79472 0 854900 -515.79487 -515.79487 -2.6483293 -3.9117601 10.699979 -14.733207 -515.79487 0 855000 -515.79488 -515.79488 -2.4878995 0.68857318 -6.3899327 -1.7623391 -515.79488 0 855100 -515.79488 -515.79488 -0.022843735 0.12498975 -0.16487543 -0.028645523 -515.79488 0 855200 -515.79488 -515.79488 0.15871517 0.14338492 0.22582382 0.10693678 -515.79488 0 855238 -515.79488 -515.79488 -0.0010641185 -0.0014958886 -0.0022978825 0.00060141552 -515.79488 0 Loop time of 1.00302 on 1 procs for 474 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 = -515.792798568 -515.794876024 -515.794876024 Force two-norm initial, final = 0.758157 4.1275e-06 Force max component initial, final = 0.689064 1.81676e-06 Final line search alpha, max atom move = 1 1.81676e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7897 | 0.7897 | 0.7897 | 0.0 | 78.73 Neigh | 0.08345 | 0.08345 | 0.08345 | 0.0 | 8.32 Comm | 0.018105 | 0.018105 | 0.018105 | 0.0 | 1.81 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.1111 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 855238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855238 -515.7555 -515.7555 272.90522 -66.167105 200.91368 683.9691 -515.7555 0 855300 -515.75669 -515.75669 5.9555749 44.90897 -23.249592 -3.7926529 -515.75669 0 855400 -515.75672 -515.75672 1.1221652 2.8249628 -1.0984527 1.6399854 -515.75672 0 855500 -515.75672 -515.75672 0.55897133 -1.3814655 0.96747407 2.0909054 -515.75672 0 855600 -515.75672 -515.75672 -1.7535599 -1.6622905 -2.1053992 -1.49299 -515.75672 0 855700 -515.75672 -515.75672 -0.0079174628 -0.007343424 -0.0048030671 -0.011605897 -515.75672 0 855800 -515.75672 -515.75672 -8.8554736e-05 0.00034638911 0.0010578508 -0.0016699041 -515.75672 0 855865 -515.75672 -515.75672 4.4844387e-05 5.6016094e-05 4.1594781e-05 3.6922285e-05 -515.75672 0 Loop time of 1.30982 on 1 procs for 627 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 = -515.755502307 -515.756723697 -515.756723697 Force two-norm initial, final = 0.588457 6.73676e-08 Force max component initial, final = 0.540769 4.42973e-08 Final line search alpha, max atom move = 1 4.42973e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 81.38 Neigh | 0.028691 | 0.028691 | 0.028691 | 0.0 | 2.19 Comm | 0.046094 | 0.046094 | 0.046094 | 0.0 | 3.52 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.05 Other | | 0.1684 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 855865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855865 -515.7321 -515.7321 191.47007 -38.248303 128.13622 484.52228 -515.7321 0 855900 -515.73263 -515.73263 1.1448272 -18.694189 17.231652 4.8970182 -515.73263 0 856000 -515.73266 -515.73266 -0.16850662 -1.2527898 1.160249 -0.41297908 -515.73266 0 856100 -515.73266 -515.73266 0.29284849 -0.11304185 1.0861916 -0.09460424 -515.73266 0 856200 -515.73266 -515.73266 0.010142109 0.007895632 -0.00077542583 0.023306119 -515.73266 0 856300 -515.73266 -515.73266 -3.0866697e-05 -0.00013950645 3.4222175e-05 1.2684187e-05 -515.73266 0 856380 -515.73266 -515.73266 -2.6259786e-08 -2.8305492e-08 -4.8838355e-10 -4.9985483e-08 -515.73266 0 Loop time of 0.947445 on 1 procs for 515 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 = -515.732100821 -515.732658142 -515.732658142 Force two-norm initial, final = 0.41083 7.55893e-11 Force max component initial, final = 0.383146 3.95262e-11 Final line search alpha, max atom move = 1 3.95262e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74744 | 0.74744 | 0.74744 | 0.0 | 78.89 Neigh | 0.065916 | 0.065916 | 0.065916 | 0.0 | 6.96 Comm | 0.05359 | 0.05359 | 0.05359 | 0.0 | 5.66 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.06 Other | | 0.07979 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 856380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856380 -515.72135 -515.72135 95.031458 -37.929251 55.783543 267.24008 -515.72135 0 856400 -515.72145 -515.72145 -2.6384624 -3.0275144 -0.49879742 -4.3890755 -515.72145 0 856500 -515.72148 -515.72148 -0.17746718 -0.1875006 -0.38730411 0.042403177 -515.72148 0 856600 -515.72148 -515.72148 -0.017308855 -0.022332618 -0.0099167809 -0.019677165 -515.72148 0 856612 -515.72148 -515.72148 0.0024125831 0.0016553295 0.002304675 0.0032777449 -515.72148 0 Loop time of 0.273567 on 1 procs for 232 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721347498 -515.721477967 -515.721477967 Force two-norm initial, final = 0.222248 4.77915e-06 Force max component initial, final = 0.211351 2.5922e-06 Final line search alpha, max atom move = 1 2.5922e-06 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23339 | 0.23339 | 0.23339 | 0.0 | 85.31 Neigh | 0.0069554 | 0.0069554 | 0.0069554 | 0.0 | 2.54 Comm | 0.0077012 | 0.0077012 | 0.0077012 | 0.0 | 2.82 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.11 Other | | 0.02514 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 856612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856612 -515.72315 -515.72315 38.225099 49.083396 -8.6710516 74.262954 -515.72315 0 856700 -515.72316 -515.72316 -0.99516366 -1.564076 -0.95639674 -0.46501828 -515.72316 0 856800 -515.72316 -515.72316 -0.12019145 -0.66765746 0.25795026 0.049132833 -515.72316 0 856900 -515.72316 -515.72316 -0.091829197 -0.30261464 0.07938771 -0.052260663 -515.72316 0 857000 -515.72316 -515.72316 -0.073772641 -0.025198512 -0.14310677 -0.053012636 -515.72316 0 857100 -515.72316 -515.72316 -1.1370809e-05 -0.00019440433 7.8446863e-05 8.1845044e-05 -515.72316 0 857161 -515.72316 -515.72316 8.8200036e-06 1.0806408e-05 -1.6046855e-06 1.7258288e-05 -515.72316 0 Loop time of 1.19295 on 1 procs for 549 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 = -515.723147639 -515.723158655 -515.723158655 Force two-norm initial, final = 0.0727087 2.65183e-08 Force max component initial, final = 0.0587357 1.36498e-08 Final line search alpha, max atom move = 1 1.36498e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 87.52 Neigh | 0.0051961 | 0.0051961 | 0.0051961 | 0.0 | 0.44 Comm | 0.030098 | 0.030098 | 0.030098 | 0.0 | 2.52 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.06 Other | | 0.1128 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 857161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857161 -515.73729 -515.73729 -48.473466 83.826635 -81.575528 -147.6715 -515.73729 0 857200 -515.73746 -515.73746 6.8080189 -5.59825 38.152099 -12.129792 -515.73746 0 857300 -515.73746 -515.73746 -0.054474585 0.010707745 -0.037032675 -0.13709883 -515.73746 0 857400 -515.73746 -515.73746 -0.0096703915 -0.015904835 -0.0058741612 -0.007232178 -515.73746 0 857488 -515.73746 -515.73746 -0.00041709437 -0.00021575473 -0.00040350617 -0.00063202221 -515.73746 0 Loop time of 0.442881 on 1 procs for 327 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 = -515.737286212 -515.737464945 -515.737464945 Force two-norm initial, final = 0.164954 6.41498e-07 Force max component initial, final = 0.116798 4.99891e-07 Final line search alpha, max atom move = 1 4.99891e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36209 | 0.36209 | 0.36209 | 0.0 | 81.76 Neigh | 0.03125 | 0.03125 | 0.03125 | 0.0 | 7.06 Comm | 0.011823 | 0.011823 | 0.011823 | 0.0 | 2.67 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.09 Other | | 0.03724 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857488 -515.76499 -515.76499 -149.48304 58.981049 -152.60426 -354.8259 -515.76499 0 857500 -515.76554 -515.76554 1.9587211 -3.0123278 16.964835 -8.0763441 -515.76554 0 857600 -515.76564 -515.76564 0.16825386 0.97077425 3.0416463 -3.507659 -515.76564 0 857700 -515.76564 -515.76564 1.1551194 0.54310808 1.9562114 0.96603859 -515.76564 0 857800 -515.76564 -515.76564 -0.39050267 -0.94473378 -0.64469288 0.41791866 -515.76564 0 857890 -515.76564 -515.76564 0.059603379 0.056699179 0.065642319 0.056468637 -515.76564 0 Loop time of 0.489106 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764986918 -515.765644982 -515.765644982 Force two-norm initial, final = 0.333891 0.000103699 Force max component initial, final = 0.280631 5.19113e-05 Final line search alpha, max atom move = 1 5.19113e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41378 | 0.41378 | 0.41378 | 0.0 | 84.60 Neigh | 0.016786 | 0.016786 | 0.016786 | 0.0 | 3.43 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 2.86 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.10 Other | | 0.04394 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 857890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857890 -515.80572 -515.80572 -218.49507 60.809554 -220.86036 -495.43439 -515.80572 0 857900 -515.80676 -515.80676 -17.74178 -4.1189816 9.5157026 -58.622062 -515.80676 0 858000 -515.80696 -515.80696 0.25089424 7.8244385 -0.38932689 -6.6824289 -515.80696 0 858100 -515.80697 -515.80697 0.13524638 0.5827241 0.15556546 -0.33255041 -515.80697 0 858200 -515.80697 -515.80697 0.025070043 0.12473616 0.0024282294 -0.051954264 -515.80697 0 858300 -515.80697 -515.80697 -0.011185512 -0.0079135208 -0.01439751 -0.011245506 -515.80697 0 858305 -515.80697 -515.80697 -0.00055053973 -0.00065546511 -0.00084834389 -0.00014781018 -515.80697 0 Loop time of 0.621917 on 1 procs for 415 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 = -515.80572108 -515.806969168 -515.806969168 Force two-norm initial, final = 0.464395 2.88916e-06 Force max component initial, final = 0.391792 7.40244e-07 Final line search alpha, max atom move = 1 7.40244e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47225 | 0.47225 | 0.47225 | 0.0 | 75.94 Neigh | 0.070468 | 0.070468 | 0.070468 | 0.0 | 11.33 Comm | 0.01633 | 0.01633 | 0.01633 | 0.0 | 2.63 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.08 Other | | 0.06228 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 858305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858305 -515.85781 -515.85781 -225.29397 164.99479 -272.90394 -567.97276 -515.85781 0 858400 -515.85944 -515.85944 0.12130381 -14.108887 25.315018 -10.842219 -515.85944 0 858500 -515.85945 -515.85945 0.0095401149 -0.016345759 -0.46838929 0.51335539 -515.85945 0 858600 -515.85945 -515.85945 -0.021614439 -0.02659976 -0.042474186 0.0042306301 -515.85945 0 858700 -515.85945 -515.85945 2.6707657e-05 -0.00063122879 -0.00053695971 0.0012483115 -515.85945 0 858800 -515.85945 -515.85945 1.5400206e-08 -5.6109526e-08 -5.2153326e-08 1.5446347e-07 -515.85945 0 858887 -515.85945 -515.85945 -1.0021352e-10 -7.8189257e-09 -9.1879775e-09 1.6706263e-08 -515.85945 0 Loop time of 1.05057 on 1 procs for 582 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 = -515.857805711 -515.85944929 -515.85944929 Force two-norm initial, final = 0.551361 2.39564e-11 Force max component initial, final = 0.44908 1.32095e-11 Final line search alpha, max atom move = 1 1.32095e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92285 | 0.92285 | 0.92285 | 0.0 | 87.84 Neigh | 0.034475 | 0.034475 | 0.034475 | 0.0 | 3.28 Comm | 0.034885 | 0.034885 | 0.034885 | 0.0 | 3.32 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.06 Other | | 0.05762 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 858887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858887 -515.9149 -515.9149 -244.86613 266.81015 -328.00369 -673.40485 -515.9149 0 858900 -515.91653 -515.91653 -1.7974066 -7.0568409 31.612022 -29.947401 -515.91653 0 859000 -515.91684 -515.91684 -6.9878365 -9.1805152 1.1371515 -12.920146 -515.91684 0 859100 -515.91684 -515.91684 -2.190662 -2.3448707 -3.8225847 -0.40453036 -515.91684 0 859200 -515.91684 -515.91684 -0.0029012277 -0.026260032 0.042709339 -0.02515299 -515.91684 0 859300 -515.91684 -515.91684 -0.00086897347 -0.0068485102 -0.0071907517 0.011432342 -515.91684 0 859400 -515.91684 -515.91684 2.7915079e-06 3.2627931e-05 2.8989033e-05 -5.324244e-05 -515.91684 0 859434 -515.91684 -515.91684 7.9925442e-05 3.5339243e-05 0.00011402876 9.0408329e-05 -515.91684 0 Loop time of 0.676454 on 1 procs for 547 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 = -515.914901764 -515.916843157 -515.916843157 Force two-norm initial, final = 0.662134 1.18997e-07 Force max component initial, final = 0.532348 9.01358e-08 Final line search alpha, max atom move = 1 9.01358e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57507 | 0.57507 | 0.57507 | 0.0 | 85.01 Neigh | 0.026748 | 0.026748 | 0.026748 | 0.0 | 3.95 Comm | 0.017391 | 0.017391 | 0.017391 | 0.0 | 2.57 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05653 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 859434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859434 -515.96877 -515.96877 -205.68614 357.57568 -364.22053 -610.41355 -515.96877 0 859500 -515.97038 -515.97038 -11.700804 -52.209494 -28.487096 45.594177 -515.97038 0 859600 -515.97041 -515.97041 0.37731826 4.0538028 -1.1627915 -1.7590565 -515.97041 0 859700 -515.97041 -515.97041 -0.063219527 0.45613896 0.18043292 -0.82623047 -515.97041 0 859800 -515.97041 -515.97041 -0.003344152 0.037449252 0.025250936 -0.072732644 -515.97041 0 859892 -515.97041 -515.97041 -0.00020644203 -0.00022708345 -8.3879061e-05 -0.00030836358 -515.97041 0 Loop time of 0.685244 on 1 procs for 458 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 = -515.968772927 -515.970407539 -515.970407539 Force two-norm initial, final = 0.656876 9.56446e-07 Force max component initial, final = 0.482465 2.43744e-07 Final line search alpha, max atom move = 1 2.43744e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53464 | 0.53464 | 0.53464 | 0.0 | 78.02 Neigh | 0.048645 | 0.048645 | 0.048645 | 0.0 | 7.10 Comm | 0.055979 | 0.055979 | 0.055979 | 0.0 | 8.17 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.08 Other | | 0.04534 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 859892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859892 -516.00937 -516.00937 -154.62311 402.08371 -383.94987 -482.00317 -516.00937 0 859900 -516.01008 -516.01008 77.41857 95.176341 97.25728 39.82209 -516.01008 0 860000 -516.01038 -516.01038 9.5777089 19.606268 10.287774 -1.1609159 -516.01038 0 860100 -516.01039 -516.01039 1.1382126 4.1311336 -1.5342367 0.81774098 -516.01039 0 860200 -516.01039 -516.01039 0.15607948 0.60661329 1.0091876 -1.1475625 -516.01039 0 860300 -516.01039 -516.01039 0.16240145 0.15498678 0.11407046 0.21814711 -516.01039 0 860322 -516.01039 -516.01039 -0.008577138 -0.047428596 0.012330582 0.0093666006 -516.01039 0 Loop time of 0.704563 on 1 procs for 430 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 = -516.009373929 -516.010389745 -516.010389745 Force two-norm initial, final = 0.598608 4.02894e-05 Force max component initial, final = 0.380914 3.74684e-05 Final line search alpha, max atom move = 1 3.74684e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58028 | 0.58028 | 0.58028 | 0.0 | 82.36 Neigh | 0.048866 | 0.048866 | 0.048866 | 0.0 | 6.94 Comm | 0.016153 | 0.016153 | 0.016153 | 0.0 | 2.29 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.07 Other | | 0.0587 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 860322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860322 -516.02747 -516.02747 -50.724977 427.37892 -379.42461 -200.12924 -516.02747 0 860400 -516.02769 -516.02769 6.7058062 11.839498 6.7057552 1.5721655 -516.02769 0 860500 -516.0277 -516.0277 -1.2050197 -1.0756816 0.111299 -2.6506765 -516.0277 0 860600 -516.0277 -516.0277 -0.78797005 -0.87984129 -1.1690115 -0.31505735 -516.0277 0 860700 -516.0277 -516.0277 -0.045007187 -0.25249232 -0.23881569 0.35628645 -516.0277 0 860800 -516.0277 -516.0277 0.0033040794 0.0043413404 0.0010345362 0.0045363615 -516.0277 0 860900 -516.0277 -516.0277 4.2214089e-05 4.0743651e-05 9.8567247e-06 7.6041892e-05 -516.0277 0 860921 -516.0277 -516.0277 1.2921163e-05 2.5141503e-05 -3.5179436e-05 4.8801421e-05 -516.0277 0 Loop time of 0.77758 on 1 procs for 599 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 = -516.027474118 -516.027695769 -516.027695769 Force two-norm initial, final = 0.481843 5.83729e-08 Force max component initial, final = 0.337705 3.85632e-08 Final line search alpha, max atom move = 1 3.85632e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6778 | 0.6778 | 0.6778 | 0.0 | 87.17 Neigh | 0.0087466 | 0.0087466 | 0.0087466 | 0.0 | 1.12 Comm | 0.017684 | 0.017684 | 0.017684 | 0.0 | 2.27 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.08 Other | | 0.07261 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 860921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860921 -516.01275 -516.01275 64.084906 392.3994 -348.47452 148.32983 -516.01275 0 861000 -516.01293 -516.01293 -3.1916175 -1.1115906 -4.1784159 -4.2848459 -516.01293 0 861100 -516.01293 -516.01293 0.48903431 0.42342208 0.61361166 0.43006919 -516.01293 0 861200 -516.01293 -516.01293 0.015354715 0.012262107 0.027396227 0.0064058111 -516.01293 0 861221 -516.01293 -516.01293 -0.0015232046 0.00080821615 -0.0012728692 -0.0041049607 -516.01293 0 Loop time of 0.561 on 1 procs for 300 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.012751214 -516.012928693 -516.012928693 Force two-norm initial, final = 0.434897 6.60447e-06 Force max component initial, final = 0.310052 3.24349e-06 Final line search alpha, max atom move = 1 3.24349e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46261 | 0.46261 | 0.46261 | 0.0 | 82.46 Neigh | 0.021972 | 0.021972 | 0.021972 | 0.0 | 3.92 Comm | 0.036564 | 0.036564 | 0.036564 | 0.0 | 6.52 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.05 Other | | 0.03954 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 861221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861221 -515.95944 -515.95944 187.02761 313.31273 -298.12691 545.897 -515.95944 0 861300 -515.9609 -515.9609 -3.8449759 -0.3716305 -9.2250397 -1.9382576 -515.9609 0 861400 -515.96091 -515.96091 -0.36067185 -0.32487443 -0.74589519 -0.01124592 -515.96091 0 861500 -515.96091 -515.96091 -0.17137173 -0.028715668 -0.32002503 -0.1653745 -515.96091 0 861600 -515.96091 -515.96091 0.072990346 0.24369632 -0.003341227 -0.02138406 -515.96091 0 861700 -515.96091 -515.96091 6.5417885e-05 0.00066525081 -0.00041321106 -5.5786098e-05 -515.96091 0 861792 -515.96091 -515.96091 -6.1927953e-06 -7.2447311e-06 -8.0301891e-06 -3.3034657e-06 -515.96091 0 Loop time of 0.924593 on 1 procs for 571 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 = -515.959438847 -515.960914483 -515.960914483 Force two-norm initial, final = 0.583049 8.96445e-09 Force max component initial, final = 0.431355 6.34707e-09 Final line search alpha, max atom move = 1 6.34707e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80477 | 0.80477 | 0.80477 | 0.0 | 87.04 Neigh | 0.022822 | 0.022822 | 0.022822 | 0.0 | 2.47 Comm | 0.020057 | 0.020057 | 0.020057 | 0.0 | 2.17 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.07 Other | | 0.07616 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 861792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861792 -515.87075 -515.87075 356.08898 238.38273 -215.97271 1045.8569 -515.87075 0 861800 -515.87403 -515.87403 -584.84236 -935.26379 -369.26073 -450.00257 -515.87403 0 861900 -515.87517 -515.87517 -0.73699503 -1.529803 -0.74247885 0.061296751 -515.87517 0 862000 -515.87517 -515.87517 0.45036865 2.5233164 3.5286497 -4.7008602 -515.87517 0 862100 -515.87517 -515.87517 -0.1305524 0.3771904 0.13625491 -0.90510253 -515.87517 0 862200 -515.87517 -515.87517 -0.02720243 0.011498116 -0.10539308 0.012287672 -515.87517 0 862300 -515.87517 -515.87517 -0.00052652164 -0.0010972246 -0.0025550627 0.0020727224 -515.87517 0 862339 -515.87517 -515.87517 -0.0028990678 -0.002380908 -0.002186437 -0.0041298585 -515.87517 0 Loop time of 0.726683 on 1 procs for 547 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 = -515.870748388 -515.875171631 -515.875171631 Force two-norm initial, final = 0.925876 4.78513e-06 Force max component initial, final = 0.826525 3.26344e-06 Final line search alpha, max atom move = 1 3.26344e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61227 | 0.61227 | 0.61227 | 0.0 | 84.26 Neigh | 0.033976 | 0.033976 | 0.033976 | 0.0 | 4.68 Comm | 0.019584 | 0.019584 | 0.019584 | 0.0 | 2.69 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.09 Other | | 0.06006 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 862339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862339 -515.75698 -515.75698 525.89484 171.84477 -114.69699 1520.5368 -515.75698 0 862400 -515.765 -515.765 -82.941196 -29.822239 -123.89806 -95.103286 -515.765 0 862500 -515.76522 -515.76522 4.9237008 20.005349 11.143271 -16.377518 -515.76522 0 862600 -515.76523 -515.76523 -0.24798396 0.34860995 0.25827768 -1.3508395 -515.76523 0 862700 -515.76523 -515.76523 0.038514603 0.69397624 0.25619949 -0.83463192 -515.76523 0 862800 -515.76523 -515.76523 -0.0019129983 -0.008718466 -0.004537248 0.0075167191 -515.76523 0 862900 -515.76523 -515.76523 -2.3441072e-05 -0.0004044836 0.00021824401 0.00011591638 -515.76523 0 862999 -515.76523 -515.76523 7.3885572e-06 2.1348704e-05 -2.5345006e-05 2.6161974e-05 -515.76523 0 Loop time of 1.08437 on 1 procs for 660 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 = -515.756981697 -515.765226914 -515.765226914 Force two-norm initial, final = 1.29265 3.35491e-08 Force max component initial, final = 1.20197 2.06784e-08 Final line search alpha, max atom move = 1 2.06784e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86414 | 0.86414 | 0.86414 | 0.0 | 79.69 Neigh | 0.10578 | 0.10578 | 0.10578 | 0.0 | 9.76 Comm | 0.042012 | 0.042012 | 0.042012 | 0.0 | 3.87 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.07 Other | | 0.0715 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862999 -515.63206 -515.63206 598.19903 46.488062 -64.150101 1812.2591 -515.63206 0 863000 -515.63255 -515.63255 -480.30717 -566.99918 -580.02125 -293.90109 -515.63255 0 863100 -515.64287 -515.64287 -38.183268 -11.31863 -55.046203 -48.184973 -515.64287 0 863200 -515.64298 -515.64298 -3.0505121 -6.6660038 -3.6314349 1.1459024 -515.64298 0 863300 -515.64298 -515.64298 0.76940508 0.95508414 -0.25553738 1.6086685 -515.64298 0 863400 -515.64298 -515.64298 -0.024754304 0.0011724911 -0.050200782 -0.025234621 -515.64298 0 863500 -515.64298 -515.64298 -7.778853e-05 0.00010448875 -0.00025609184 -8.1762498e-05 -515.64298 0 863600 -515.64298 -515.64298 -8.5662134e-07 6.5897344e-06 -8.0773452e-06 -1.0822533e-06 -515.64298 0 863700 -515.64298 -515.64298 1.0420439e-08 1.1413141e-07 -5.8102123e-08 -2.4767973e-08 -515.64298 0 863771 -515.64298 -515.64298 6.9180742e-09 -5.8017135e-10 5.0951129e-09 1.6239281e-08 -515.64298 0 Loop time of 1.50758 on 1 procs for 772 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 = -515.632059356 -515.642977331 -515.642977331 Force two-norm initial, final = 1.52293 1.60301e-11 Force max component initial, final = 1.43313 1.28402e-11 Final line search alpha, max atom move = 1 1.28402e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2944 | 1.2944 | 1.2944 | 0.0 | 85.86 Neigh | 0.054443 | 0.054443 | 0.054443 | 0.0 | 3.61 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 1.88 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.07 Other | | 0.1292 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863771 -515.50576 -515.50576 617.34345 -30.16117 -22.460565 1904.6521 -515.50576 0 863800 -515.51637 -515.51637 328.54758 216.23662 334.7088 434.69732 -515.51637 0 863900 -515.51718 -515.51718 -11.265381 -18.707629 -8.7839134 -6.3046017 -515.51718 0 864000 -515.51721 -515.51721 -0.84137462 -1.0051108 -1.0686974 -0.45031563 -515.51721 0 864100 -515.51721 -515.51721 0.39266587 0.82263874 -0.4202866 0.77564548 -515.51721 0 864200 -515.51721 -515.51721 -0.053843296 -0.42066476 0.3472011 -0.088066227 -515.51721 0 864278 -515.51721 -515.51721 -0.006362085 -0.017639369 0.0041129839 -0.0055598695 -515.51721 0 Loop time of 0.983087 on 1 procs for 507 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 = -515.505755396 -515.517206217 -515.517206217 Force two-norm initial, final = 1.59854 1.6594e-05 Force max component initial, final = 1.50686 1.39636e-05 Final line search alpha, max atom move = 1 1.39636e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86659 | 0.86659 | 0.86659 | 0.0 | 88.15 Neigh | 0.048878 | 0.048878 | 0.048878 | 0.0 | 4.97 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 1.85 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.07 Other | | 0.04873 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 864278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864278 -515.38507 -515.38507 640.33212 -43.457741 37.373952 1927.0801 -515.38507 0 864300 -515.39516 -515.39516 178.74333 464.45261 -151.04995 222.82734 -515.39516 0 864400 -515.39645 -515.39645 14.429883 15.676334 15.170333 12.442982 -515.39645 0 864500 -515.39646 -515.39646 -0.66841268 -5.938867 2.5639143 1.3697147 -515.39646 0 864600 -515.39647 -515.39647 -0.47372523 1.468194 -1.6270995 -1.2622702 -515.39647 0 864700 -515.39647 -515.39647 1.0325734e-05 -0.0022553636 -0.0018161493 0.0041024901 -515.39647 0 864800 -515.39647 -515.39647 -0.00022977957 -0.00025607117 -0.00032201652 -0.00011125104 -515.39647 0 864900 -515.39647 -515.39647 2.9768431e-08 -2.6087713e-08 4.9546734e-07 -3.8007433e-07 -515.39647 0 865000 -515.39647 -515.39647 6.3993991e-09 5.888315e-09 -5.9054262e-09 1.9215308e-08 -515.39647 0 865033 -515.39647 -515.39647 1.2809748e-09 -4.6000081e-09 3.7918364e-09 4.6510962e-09 -515.39647 0 Loop time of 0.990058 on 1 procs for 755 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 = -515.385071392 -515.396465424 -515.396465424 Force two-norm initial, final = 1.61462 8.03833e-12 Force max component initial, final = 1.52528 3.68104e-12 Final line search alpha, max atom move = 1 3.68104e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8286 | 0.8286 | 0.8286 | 0.0 | 83.69 Neigh | 0.076334 | 0.076334 | 0.076334 | 0.0 | 7.71 Comm | 0.021525 | 0.021525 | 0.021525 | 0.0 | 2.17 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.07 Other | | 0.06272 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 865033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865033 -515.27651 -515.27651 587.30469 -106.18377 54.067975 1814.0299 -515.27651 0 865100 -515.28627 -515.28627 -7.572835 2.6397323 -59.280929 33.922691 -515.28627 0 865200 -515.28642 -515.28642 3.4023783 0.30247332 9.4818726 0.4227889 -515.28642 0 865300 -515.28642 -515.28642 2.1896651 0.70251905 1.9625298 3.9039464 -515.28642 0 865400 -515.28642 -515.28642 -0.017365598 -0.52980449 1.1553933 -0.67768565 -515.28642 0 865495 -515.28642 -515.28642 0.0037327297 0.0075612301 -0.0097074883 0.013344447 -515.28642 0 Loop time of 0.705192 on 1 procs for 462 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 = -515.276511205 -515.286417976 -515.286417976 Force two-norm initial, final = 1.5203 2.37355e-05 Force max component initial, final = 1.43649 1.05663e-05 Final line search alpha, max atom move = 1 1.05663e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56492 | 0.56492 | 0.56492 | 0.0 | 80.11 Neigh | 0.036967 | 0.036967 | 0.036967 | 0.0 | 5.24 Comm | 0.038817 | 0.038817 | 0.038817 | 0.0 | 5.50 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.06398 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 865495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865495 -515.31021 -515.31021 -102.50817 -15.227583 37.694418 -329.99136 -515.31021 0 865500 -515.31047 -515.31047 67.277506 96.724445 120.13169 -15.023614 -515.31047 0 865600 -515.31058 -515.31058 2.5117082 -3.1875239 17.004856 -6.2822072 -515.31058 0 865700 -515.31059 -515.31059 -0.85421411 0.53281551 -2.2758857 -0.81957218 -515.31059 0 865800 -515.31059 -515.31059 -0.051298543 -0.13259023 -0.004215058 -0.017090343 -515.31059 0 865900 -515.31059 -515.31059 -0.0056754544 -0.028616183 0.014233896 -0.0026440762 -515.31059 0 866000 -515.31059 -515.31059 -2.1687088e-05 -9.2774622e-06 -3.7946962e-05 -1.7836839e-05 -515.31059 0 866017 -515.31059 -515.31059 1.0334006e-08 8.0281752e-07 9.4957293e-07 -1.7213884e-06 -515.31059 0 Loop time of 0.834337 on 1 procs for 522 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 = -515.310211218 -515.310589748 -515.310589748 Force two-norm initial, final = 0.2785 7.46631e-09 Force max component initial, final = 0.261428 1.88542e-09 Final line search alpha, max atom move = 1 1.88542e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68823 | 0.68823 | 0.68823 | 0.0 | 82.49 Neigh | 0.074098 | 0.074098 | 0.074098 | 0.0 | 8.88 Comm | 0.016559 | 0.016559 | 0.016559 | 0.0 | 1.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.05483 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 866017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866017 -515.20461 -515.20461 480.99196 -157.96711 5.2259422 1595.717 -515.20461 0 866100 -515.21214 -515.21214 -76.645227 -42.555274 -102.97769 -84.402713 -515.21214 0 866200 -515.21225 -515.21225 4.8323092 -1.3210265 9.2752773 6.5426769 -515.21225 0 866300 -515.21225 -515.21225 -0.04282097 -3.8100311 2.7118949 0.96967336 -515.21225 0 866400 -515.21225 -515.21225 -1.6108947 -1.5052287 -4.3266386 0.99918321 -515.21225 0 866500 -515.21225 -515.21225 -0.005209146 -0.0082940958 -0.010378729 0.0030453864 -515.21225 0 866536 -515.21225 -515.21225 -0.0071881015 -0.0056108344 -0.010844637 -0.0051088327 -515.21225 0 Loop time of 0.55607 on 1 procs for 519 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.204614113 -515.212251187 -515.212251187 Force two-norm initial, final = 1.33994 1.65707e-05 Force max component initial, final = 1.26406 8.59372e-06 Final line search alpha, max atom move = 1 8.59372e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45097 | 0.45097 | 0.45097 | 0.0 | 81.10 Neigh | 0.043171 | 0.043171 | 0.043171 | 0.0 | 7.76 Comm | 0.016752 | 0.016752 | 0.016752 | 0.0 | 3.01 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.09 Other | | 0.04456 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 866536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866536 -515.12045 -515.12045 432.41584 -131.34012 18.245138 1410.3425 -515.12045 0 866600 -515.12626 -515.12626 21.264013 20.048235 18.084086 25.659719 -515.12626 0 866700 -515.1264 -515.1264 1.083225 0.98699019 1.6968533 0.56583158 -515.1264 0 866800 -515.1264 -515.1264 -1.1345863 -1.5808938 -0.53478701 -1.2880782 -515.1264 0 866900 -515.1264 -515.1264 0.029940606 0.45222841 -0.070775952 -0.29163064 -515.1264 0 867000 -515.1264 -515.1264 -0.13693738 -0.11349506 0.2119462 -0.50926328 -515.1264 0 867100 -515.1264 -515.1264 -0.091960389 -0.12805537 -0.039983718 -0.10784207 -515.1264 0 867179 -515.1264 -515.1264 0.020053498 0.0037517929 0.029365398 0.027043305 -515.1264 0 Loop time of 0.753204 on 1 procs for 643 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 = -515.120454762 -515.12639958 -515.12639958 Force two-norm initial, final = 1.18287 4.24906e-05 Force max component initial, final = 1.11764 2.32784e-05 Final line search alpha, max atom move = 1 2.32784e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61985 | 0.61985 | 0.61985 | 0.0 | 82.29 Neigh | 0.026702 | 0.026702 | 0.026702 | 0.0 | 3.55 Comm | 0.033733 | 0.033733 | 0.033733 | 0.0 | 4.48 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.09 Other | | 0.07216 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867179 -515.04999 -515.04999 378.96087 -89.129454 26.900884 1199.1112 -515.04999 0 867200 -515.05377 -515.05377 -20.42301 -27.073624 -22.919863 -11.275544 -515.05377 0 867300 -515.0543 -515.0543 5.6261349 2.6137678 1.3197805 12.944856 -515.0543 0 867400 -515.05431 -515.05431 0.068475081 -0.024918207 0.012103342 0.21824011 -515.05431 0 867500 -515.05431 -515.05431 -0.247437 -0.166257 -0.2776265 -0.2984275 -515.05431 0 867600 -515.05431 -515.05431 0.072070737 0.099473236 0.051935524 0.064803452 -515.05431 0 867700 -515.05431 -515.05431 0.037813158 0.035683745 0.046828823 0.030926904 -515.05431 0 867800 -515.05431 -515.05431 0.024382911 0.023385722 0.025053202 0.024709809 -515.05431 0 867900 -515.05431 -515.05431 -0.0094109883 0.0045373412 0.0017810852 -0.034551391 -515.05431 0 868000 -515.05431 -515.05431 2.7937892e-06 2.3009597e-06 2.2073883e-06 3.8730197e-06 -515.05431 0 868033 -515.05431 -515.05431 6.7602454e-07 -6.3224238e-07 2.9327048e-08 2.630989e-06 -515.05431 0 Loop time of 1.13722 on 1 procs for 854 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 = -515.049994219 -515.054305861 -515.054305861 Force two-norm initial, final = 1.00388 3.12212e-09 Force max component initial, final = 0.950571 2.08558e-09 Final line search alpha, max atom move = 1 2.08558e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97216 | 0.97216 | 0.97216 | 0.0 | 85.49 Neigh | 0.033325 | 0.033325 | 0.033325 | 0.0 | 2.93 Comm | 0.038538 | 0.038538 | 0.038538 | 0.0 | 3.39 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.08 Other | | 0.09211 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 868033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868033 -514.99376 -514.99376 325.22839 -33.439496 32.750502 976.37418 -514.99376 0 868100 -514.99658 -514.99658 13.855611 -10.701033 2.1189654 50.148902 -514.99658 0 868200 -514.99664 -514.99664 -0.41043584 -2.4079151 1.4256547 -0.24904705 -514.99664 0 868300 -514.99664 -514.99664 -1.0737637 -1.3500667 -0.83192665 -1.0392978 -514.99664 0 868400 -514.99664 -514.99664 -0.16306299 -0.31183364 -0.2828923 0.10553696 -514.99664 0 868500 -514.99664 -514.99664 -0.31495633 -0.4393424 -0.26517269 -0.2403539 -514.99664 0 868561 -514.99664 -514.99664 0.00091961008 0.0017944003 -0.00053035372 0.0014947836 -514.99664 0 Loop time of 0.532989 on 1 procs for 528 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.993755368 -514.996639594 -514.996639594 Force two-norm initial, final = 0.815715 4.29366e-06 Force max component initial, final = 0.774239 1.42333e-06 Final line search alpha, max atom move = 1 1.42333e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43887 | 0.43887 | 0.43887 | 0.0 | 82.34 Neigh | 0.034724 | 0.034724 | 0.034724 | 0.0 | 6.52 Comm | 0.015802 | 0.015802 | 0.015802 | 0.0 | 2.96 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.09 Other | | 0.043 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868561 -514.95207 -514.95207 275.29339 35.649088 37.545512 752.68556 -514.95207 0 868600 -514.9537 -514.9537 -5.6479598 -9.0721496 -11.2885 3.4167697 -514.9537 0 868700 -514.9538 -514.9538 3.5905386 3.0221185 8.3504087 -0.60091146 -514.9538 0 868800 -514.95381 -514.95381 1.5013028 0.35330411 2.409299 1.7413052 -514.95381 0 868900 -514.95381 -514.95381 -0.55338029 -0.7164679 -1.1972204 0.25354739 -514.95381 0 869000 -514.95381 -514.95381 -0.036036782 -0.018667447 -0.071554105 -0.017888795 -514.95381 0 869100 -514.95381 -514.95381 -0.00065648754 0.0007391923 0.0025602938 -0.0052689487 -514.95381 0 869200 -514.95381 -514.95381 -0.00016183226 -0.0001792796 -8.6428336e-05 -0.00021978884 -514.95381 0 869300 -514.95381 -514.95381 -5.1593113e-08 7.7289118e-07 2.788254e-06 -3.7159246e-06 -514.95381 0 869333 -514.95381 -514.95381 -6.869501e-07 -5.2463235e-08 -6.1700237e-07 -1.3913847e-06 -514.95381 0 Loop time of 1.08841 on 1 procs for 772 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 = -514.952067856 -514.953805308 -514.953805308 Force two-norm initial, final = 0.629301 1.22232e-09 Force max component initial, final = 0.597019 1.10364e-09 Final line search alpha, max atom move = 1 1.10364e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87814 | 0.87814 | 0.87814 | 0.0 | 80.68 Neigh | 0.02729 | 0.02729 | 0.02729 | 0.0 | 2.51 Comm | 0.038058 | 0.038058 | 0.038058 | 0.0 | 3.50 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.07 Other | | 0.144 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 869333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869333 -514.92545 -514.92545 196.2761 82.589104 -2.4259439 508.66515 -514.92545 0 869400 -514.92624 -514.92624 -16.016229 -8.0206207 -30.569804 -9.4582626 -514.92624 0 869500 -514.92626 -514.92626 -1.1067385 -0.97265331 -0.47724243 -1.8703197 -514.92626 0 869600 -514.92626 -514.92626 -0.71295793 -0.1430567 -0.97466831 -1.0211488 -514.92626 0 869700 -514.92626 -514.92626 -0.70680295 3.4648691 -4.4759199 -1.109358 -514.92626 0 869800 -514.92626 -514.92626 0.067193883 0.020135444 0.01940852 0.16203768 -514.92626 0 869897 -514.92626 -514.92626 -0.047946087 -0.04841221 -0.01451973 -0.080906321 -514.92626 0 Loop time of 0.898052 on 1 procs for 564 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 = -514.925449702 -514.926257675 -514.926257675 Force two-norm initial, final = 0.429346 7.66695e-05 Force max component initial, final = 0.403556 6.41891e-05 Final line search alpha, max atom move = 1 6.41891e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70221 | 0.70221 | 0.70221 | 0.0 | 78.19 Neigh | 0.047247 | 0.047247 | 0.047247 | 0.0 | 5.26 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 2.78 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.07 Other | | 0.1229 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869897 -514.9125 -514.9125 51.932335 -44.060133 -22.362241 222.21938 -514.9125 0 869900 -514.91255 -514.91255 35.800734 -70.797351 -142.50267 320.70222 -514.91255 0 870000 -514.91266 -514.91266 -0.7077159 -9.3557477 -13.343833 20.576433 -514.91266 0 870100 -514.91266 -514.91266 -0.50196464 -0.3268029 -0.48251646 -0.69657455 -514.91266 0 870200 -514.91266 -514.91266 -0.031788387 -0.010924193 -0.14806401 0.063623043 -514.91266 0 870300 -514.91266 -514.91266 -0.001713896 -0.003585908 0.027150487 -0.028706266 -514.91266 0 870400 -514.91266 -514.91266 -9.0882741e-06 -8.0455059e-06 -1.888952e-05 -3.2979634e-07 -514.91266 0 870500 -514.91266 -514.91266 7.9185744e-07 6.3327743e-07 8.543115e-07 8.879834e-07 -514.91266 0 870569 -514.91266 -514.91266 1.076402e-08 -1.394346e-08 2.0013904e-08 2.6221617e-08 -514.91266 0 Loop time of 0.860194 on 1 procs for 672 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 = -514.91249948 -514.912659869 -514.912659869 Force two-norm initial, final = 0.189744 2.97521e-11 Force max component initial, final = 0.176329 2.08063e-11 Final line search alpha, max atom move = 1 2.08063e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7444 | 0.7444 | 0.7444 | 0.0 | 86.54 Neigh | 0.024453 | 0.024453 | 0.024453 | 0.0 | 2.84 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 2.53 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.08 Other | | 0.06865 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 870569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870569 -514.91174 -514.91174 2.189028 5.9232327 -10.816744 11.460595 -514.91174 0 870600 -514.91174 -514.91174 -0.60000046 0.056386732 -0.5773382 -1.2790499 -514.91174 0 870700 -514.91174 -514.91174 -0.23514455 -0.13678866 -0.53073403 -0.037910947 -514.91174 0 870800 -514.91174 -514.91174 -0.036393426 -0.013885461 -0.083225951 -0.012068866 -514.91174 0 870871 -514.91174 -514.91174 0.010391901 0.00277841 0.010310687 0.018086607 -514.91174 0 Loop time of 0.416599 on 1 procs for 302 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 = -514.911742699 -514.911743245 -514.911743245 Force two-norm initial, final = 0.0137911 2.27896e-05 Force max component initial, final = 0.00909437 1.43523e-05 Final line search alpha, max atom move = 1 1.43523e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38026 | 0.38026 | 0.38026 | 0.0 | 91.28 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.19 Comm | 0.0082147 | 0.0082147 | 0.0082147 | 0.0 | 1.97 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.08 Other | | 0.02696 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 870871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870871 -514.9234 -514.9234 -45.959238 55.385705 0.84025908 -194.10368 -514.9234 0 870900 -514.92351 -514.92351 -26.357411 1.8778703 -1.4068738 -79.543229 -514.92351 0 871000 -514.92352 -514.92352 1.233768 1.8583853 2.0581192 -0.21520027 -514.92352 0 871100 -514.92352 -514.92352 1.125651 0.51587902 2.3934642 0.46760971 -514.92352 0 871200 -514.92352 -514.92352 0.50858881 0.41000585 0.25554305 0.86021753 -514.92352 0 871300 -514.92352 -514.92352 0.044023759 0.0083143094 0.103638 0.020118964 -514.92352 0 871400 -514.92352 -514.92352 0.029730527 0.043697514 0.043502828 0.0019912389 -514.92352 0 871500 -514.92352 -514.92352 0.02573631 0.038149072 0.069144831 -0.030084972 -514.92352 0 871540 -514.92352 -514.92352 0.0046543421 0.0028126475 0.009792669 0.0013577098 -514.92352 0 Loop time of 0.861028 on 1 procs for 669 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 = -514.923397797 -514.923521887 -514.923521887 Force two-norm initial, final = 0.16781 1.62024e-05 Force max component initial, final = 0.154028 7.77051e-06 Final line search alpha, max atom move = 1 7.77051e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73038 | 0.73038 | 0.73038 | 0.0 | 84.83 Neigh | 0.012877 | 0.012877 | 0.012877 | 0.0 | 1.50 Comm | 0.020784 | 0.020784 | 0.020784 | 0.0 | 2.41 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.09 Other | | 0.0961 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871540 -514.9483 -514.9483 -168.98608 -39.984281 -16.789576 -450.18439 -514.9483 0 871600 -514.94895 -514.94895 27.639324 43.630996 26.448718 12.838257 -514.94895 0 871700 -514.94897 -514.94897 1.5496932 0.8282353 3.3472222 0.47362222 -514.94897 0 871800 -514.94897 -514.94897 -0.070485436 -0.022123974 -0.11879301 -0.070539319 -514.94897 0 871900 -514.94897 -514.94897 -0.023145174 0.16516607 0.23576071 -0.4703623 -514.94897 0 872000 -514.94897 -514.94897 0.0023823904 0.0025807335 0.0094991276 -0.0049326898 -514.94897 0 872100 -514.94897 -514.94897 0.00015976447 0.00033317984 0.00027570912 -0.00012959555 -514.94897 0 872180 -514.94897 -514.94897 1.2237393e-06 3.8092099e-06 1.9601317e-06 -2.0981237e-06 -514.94897 0 Loop time of 0.817663 on 1 procs for 640 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 = -514.948302562 -514.948973577 -514.948973577 Force two-norm initial, final = 0.377094 3.81998e-09 Force max component initial, final = 0.35722 3.0222e-09 Final line search alpha, max atom move = 1 3.0222e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7051 | 0.7051 | 0.7051 | 0.0 | 86.23 Neigh | 0.027337 | 0.027337 | 0.027337 | 0.0 | 3.34 Comm | 0.021151 | 0.021151 | 0.021151 | 0.0 | 2.59 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.08 Other | | 0.06327 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 872180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872180 -514.98827 -514.98827 -257.41283 -35.595522 -58.131833 -678.51112 -514.98827 0 872200 -514.98962 -514.98962 -78.057986 -103.83953 -36.047935 -94.286495 -514.98962 0 872300 -514.9898 -514.9898 -25.655642 -25.173866 -14.691365 -37.101694 -514.9898 0 872400 -514.98982 -514.98982 1.836449 3.9388069 -2.2874345 3.8579746 -514.98982 0 872500 -514.98982 -514.98982 0.41352927 -0.40882317 1.5079091 0.14150183 -514.98982 0 872600 -514.98982 -514.98982 0.31290389 0.11075762 0.51927392 0.30868014 -514.98982 0 872700 -514.98982 -514.98982 0.14452738 0.16099786 0.24874956 0.023834706 -514.98982 0 872800 -514.98982 -514.98982 0.44539047 0.75977937 0.35901313 0.21737892 -514.98982 0 872900 -514.98982 -514.98982 0.015654078 -0.032585812 -0.0718443 0.15139235 -514.98982 0 873000 -514.98982 -514.98982 0.049721598 0.0065787903 0.079270406 0.063315597 -514.98982 0 873100 -514.98982 -514.98982 0.0018989046 0.002050689 0.0010924337 0.0025535912 -514.98982 0 873200 -514.98982 -514.98982 0.0013105156 0.0013471225 0.0010180165 0.0015664079 -514.98982 0 873300 -514.98982 -514.98982 2.0253497e-06 0.00010630553 -0.00015061952 5.0390044e-05 -514.98982 0 873359 -514.98982 -514.98982 -6.4431716e-08 1.2027838e-05 -1.3232346e-05 1.0112133e-06 -514.98982 0 Loop time of 1.59159 on 1 procs for 1179 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 = -514.988268736 -514.989816017 -514.989816017 Force two-norm initial, final = 0.56882 1.4691e-08 Force max component initial, final = 0.538319 1.04961e-08 Final line search alpha, max atom move = 1 1.04961e-08 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3622 | 1.3622 | 1.3622 | 0.0 | 85.58 Neigh | 0.078894 | 0.078894 | 0.078894 | 0.0 | 4.96 Comm | 0.055773 | 0.055773 | 0.055773 | 0.0 | 3.50 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.07 Other | | 0.09348 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 873359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873359 -515.04308 -515.04308 -295.24245 32.317164 -52.954382 -865.09013 -515.04308 0 873400 -515.04553 -515.04553 -14.471424 -23.022102 -7.4495273 -12.942642 -515.04553 0 873500 -515.04564 -515.04564 -1.5338161 -0.58397747 -3.7477004 -0.26977045 -515.04564 0 873600 -515.04564 -515.04564 0.80280534 0.57068412 0.80350494 1.034227 -515.04564 0 873700 -515.04564 -515.04564 0.25457334 0.11856923 0.27829648 0.36685431 -515.04564 0 873800 -515.04565 -515.04565 -0.028069505 -0.084808289 -0.018318213 0.018917987 -515.04565 0 873900 -515.04565 -515.04565 -0.0022394412 -0.0043136212 0.0022871287 -0.004691831 -515.04565 0 873905 -515.04565 -515.04565 0.0048957492 0.017283515 0.006759493 -0.0093557605 -515.04565 0 Loop time of 1.19087 on 1 procs for 546 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 = -515.043078963 -515.045645028 -515.045645028 Force two-norm initial, final = 0.724187 1.72664e-05 Force max component initial, final = 0.686197 1.37054e-05 Final line search alpha, max atom move = 1 1.37054e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99713 | 0.99713 | 0.99713 | 0.0 | 83.73 Neigh | 0.069273 | 0.069273 | 0.069273 | 0.0 | 5.82 Comm | 0.016863 | 0.016863 | 0.016863 | 0.0 | 1.42 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.05 Other | | 0.1069 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 873905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873905 -515.11227 -515.11227 -334.70151 86.741817 -47.12211 -1043.7242 -515.11227 0 874000 -515.11606 -515.11606 4.717635 -8.167566 10.830197 11.490274 -515.11606 0 874100 -515.11609 -515.11609 -0.28608004 0.17926226 1.8472154 -2.8847178 -515.11609 0 874200 -515.11609 -515.11609 -1.3159434 1.8990308 -3.7011215 -2.1457394 -515.11609 0 874300 -515.11609 -515.11609 0.027201812 0.022453361 0.012754144 0.046397929 -515.11609 0 874400 -515.11609 -515.11609 -0.0011207075 -0.0011975924 -0.00018011904 -0.0019844112 -515.11609 0 874500 -515.11609 -515.11609 -0.00059239455 -0.0004199993 -0.00076857163 -0.00058861271 -515.11609 0 874600 -515.11609 -515.11609 -6.895174e-08 -8.9839774e-08 -2.625398e-08 -9.0761465e-08 -515.11609 0 874700 -515.11609 -515.11609 -1.3684692e-08 -9.2426419e-08 2.2841582e-08 2.853076e-08 -515.11609 0 874726 -515.11609 -515.11609 -1.9388776e-08 -8.9637489e-09 -4.0794309e-08 -8.4082683e-09 -515.11609 0 Loop time of 1.88555 on 1 procs for 821 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 = -515.112272092 -515.116086806 -515.116086806 Force two-norm initial, final = 0.875864 3.50563e-11 Force max component initial, final = 0.827675 3.2341e-11 Final line search alpha, max atom move = 1 3.2341e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5496 | 1.5496 | 1.5496 | 0.0 | 82.18 Neigh | 0.13188 | 0.13188 | 0.13188 | 0.0 | 6.99 Comm | 0.052097 | 0.052097 | 0.052097 | 0.0 | 2.76 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.05 Other | | 0.1509 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 874726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874726 -515.1953 -515.1953 -373.81951 128.01154 -39.251806 -1210.2183 -515.1953 0 874800 -515.20044 -515.20044 -3.4917761 -12.423891 1.1703439 0.77821882 -515.20044 0 874900 -515.20053 -515.20053 -6.9362681 -4.8788937 -4.5258221 -11.404089 -515.20053 0 875000 -515.20053 -515.20053 0.07562754 -0.054625993 0.15166965 0.12983897 -515.20053 0 875100 -515.20053 -515.20053 -0.0055199908 -0.014054048 -0.012812899 0.010306974 -515.20053 0 875200 -515.20053 -515.20053 -0.00039780946 -0.00063825759 -0.00046665349 -8.8517308e-05 -515.20053 0 875266 -515.20053 -515.20053 -2.7882152e-05 -1.5862168e-05 -3.7540921e-05 -3.0243368e-05 -515.20053 0 Loop time of 0.879889 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 = -515.195297062 -515.200527722 -515.200527722 Force two-norm initial, final = 1.01777 8.6294e-08 Force max component initial, final = 0.959417 2.97519e-08 Final line search alpha, max atom move = 1 2.97519e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70123 | 0.70123 | 0.70123 | 0.0 | 79.70 Neigh | 0.097036 | 0.097036 | 0.097036 | 0.0 | 11.03 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 2.00 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.06 Other | | 0.06333 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875266 -515.29093 -515.29093 -447.06859 133.7547 -28.692085 -1446.2684 -515.29093 0 875300 -515.29725 -515.29725 19.828198 -42.559712 25.063963 76.980344 -515.29725 0 875400 -515.29779 -515.29779 18.396378 30.050026 -3.5954753 28.734582 -515.29779 0 875500 -515.29779 -515.29779 -0.61586747 -0.79902591 -0.90819686 -0.14037965 -515.29779 0 875600 -515.29779 -515.29779 0.06044723 0.10744924 -0.00066874744 0.074561201 -515.29779 0 875700 -515.29779 -515.29779 0.011262999 0.013586266 0.0089088942 0.011293836 -515.29779 0 875799 -515.29779 -515.29779 -1.6370175e-05 -0.00021934247 0.00028526322 -0.00011503127 -515.29779 0 Loop time of 0.788587 on 1 procs for 533 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 = -515.290930748 -515.297794433 -515.297794433 Force two-norm initial, final = 1.20953 3.06445e-07 Force max component initial, final = 1.14616 2.25994e-07 Final line search alpha, max atom move = 1 2.25994e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58475 | 0.58475 | 0.58475 | 0.0 | 74.15 Neigh | 0.06875 | 0.06875 | 0.06875 | 0.0 | 8.72 Comm | 0.068299 | 0.068299 | 0.068299 | 0.0 | 8.66 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.08 Other | | 0.06608 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 875799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875799 -515.39728 -515.39728 -539.2524 72.300716 -31.497772 -1658.5602 -515.39728 0 875800 -515.39767 -515.39767 352.83594 499.5483 451.97506 106.98446 -515.39767 0 875900 -515.40621 -515.40621 2.6133347 0.87412778 0.53756953 6.4283068 -515.40621 0 876000 -515.40622 -515.40622 0.9322887 2.1988539 -0.8336528 1.431665 -515.40622 0 876100 -515.40622 -515.40622 -0.13230163 -0.45754098 -0.099299422 0.15993553 -515.40622 0 876200 -515.40622 -515.40622 -0.22426701 -0.76579689 0.1842683 -0.091272435 -515.40622 0 876266 -515.40622 -515.40622 -0.039313049 -0.043836994 -0.10690527 0.032803111 -515.40622 0 Loop time of 0.546779 on 1 procs for 467 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.397280427 -515.406224663 -515.406224663 Force two-norm initial, final = 1.37946 0.000102621 Force max component initial, final = 1.31392 8.46555e-05 Final line search alpha, max atom move = 1 8.46555e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44521 | 0.44521 | 0.44521 | 0.0 | 81.42 Neigh | 0.039944 | 0.039944 | 0.039944 | 0.0 | 7.31 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 2.96 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.09 Other | | 0.04485 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 876266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876266 -515.51577 -515.51577 -697.25958 -42.110622 -65.049134 -1984.619 -515.51577 0 876300 -515.52679 -515.52679 -40.633093 -46.092225 -39.502175 -36.304879 -515.52679 0 876400 -515.52776 -515.52776 0.21673534 3.1800929 8.1868496 -10.716736 -515.52776 0 876500 -515.52779 -515.52779 0.34469373 -0.12375973 0.52551383 0.63232709 -515.52779 0 876600 -515.5278 -515.5278 0.35070329 -2.9792523 2.4261194 1.6052427 -515.5278 0 876700 -515.5278 -515.5278 -0.043034805 -0.02969612 -0.049459196 -0.0499491 -515.5278 0 876736 -515.5278 -515.5278 -0.03581544 -0.017458794 -0.03903418 -0.050953347 -515.5278 0 Loop time of 1.18126 on 1 procs for 470 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 = -515.515773635 -515.527796339 -515.527796339 Force two-norm initial, final = 1.63966 5.28533e-05 Force max component initial, final = 1.57153 4.03517e-05 Final line search alpha, max atom move = 1 4.03517e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92357 | 0.92357 | 0.92357 | 0.0 | 78.19 Neigh | 0.13096 | 0.13096 | 0.13096 | 0.0 | 11.09 Comm | 0.019627 | 0.019627 | 0.019627 | 0.0 | 1.66 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.05 Other | | 0.1064 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876736 -515.6456 -515.6456 -676.08814 -31.858881 -34.821692 -1961.5838 -515.6456 0 876800 -515.65729 -515.65729 -5.9050905 -27.926679 18.561269 -8.3498623 -515.65729 0 876900 -515.65752 -515.65752 -1.856729 1.8551511 -8.7310552 1.3057171 -515.65752 0 877000 -515.65752 -515.65752 0.47731175 0.27915599 0.93339693 0.21938235 -515.65752 0 877100 -515.65752 -515.65752 0.22039605 0.15109728 0.23427145 0.27581941 -515.65752 0 877200 -515.65752 -515.65752 -0.00091881541 -0.0017327264 -0.001573493 0.00054977316 -515.65752 0 877300 -515.65752 -515.65752 -1.2622659e-06 -1.2857433e-06 -1.2942395e-06 -1.2068149e-06 -515.65752 0 877400 -515.65752 -515.65752 1.463227e-07 -4.5556459e-07 1.2670464e-06 -3.7251371e-07 -515.65752 0 877429 -515.65752 -515.65752 -2.1049017e-08 -6.7075998e-08 3.7258195e-08 -3.3329248e-08 -515.65752 0 Loop time of 1.39834 on 1 procs for 693 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.645597528 -515.657521441 -515.657521441 Force two-norm initial, final = 1.62336 6.6416e-11 Force max component initial, final = 1.55243 5.30494e-11 Final line search alpha, max atom move = 1 5.30494e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1901 | 1.1901 | 1.1901 | 0.0 | 85.11 Neigh | 0.052285 | 0.052285 | 0.052285 | 0.0 | 3.74 Comm | 0.054914 | 0.054914 | 0.054914 | 0.0 | 3.93 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.05 Other | | 0.1001 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 877429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877429 -515.7744 -515.7744 -618.33218 -57.576506 30.398795 -1827.8188 -515.7744 0 877500 -515.78466 -515.78466 -85.749004 -114.16677 -73.506215 -69.574028 -515.78466 0 877600 -515.78487 -515.78487 2.8068386 1.5461113 4.5538295 2.3205749 -515.78487 0 877700 -515.78488 -515.78488 0.12007384 -0.078528198 -0.68989639 1.1286461 -515.78488 0 877800 -515.78488 -515.78488 0.10809182 0.23857846 -0.20082068 0.28651769 -515.78488 0 877848 -515.78488 -515.78488 0.00091499396 0.039308828 0.016522033 -0.053085879 -515.78488 0 Loop time of 0.593413 on 1 procs for 419 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 = -515.774401513 -515.784876824 -515.784876824 Force two-norm initial, final = 1.51583 5.62741e-05 Force max component initial, final = 1.44583 4.19984e-05 Final line search alpha, max atom move = 1 4.19984e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47762 | 0.47762 | 0.47762 | 0.0 | 80.49 Neigh | 0.057505 | 0.057505 | 0.057505 | 0.0 | 9.69 Comm | 0.016434 | 0.016434 | 0.016434 | 0.0 | 2.77 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.08 Other | | 0.04132 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 877848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877848 -515.88988 -515.88988 -571.20811 -182.05972 61.719117 -1593.2837 -515.88988 0 877900 -515.89762 -515.89762 -93.348059 -145.57796 -21.19034 -113.27587 -515.89762 0 878000 -515.8979 -515.8979 8.6604838 7.5611153 10.966272 7.4540643 -515.8979 0 878100 -515.8979 -515.8979 -0.0049630341 -0.072631066 -0.68382461 0.74156658 -515.8979 0 878200 -515.8979 -515.8979 0.31974545 0.44059985 0.25905209 0.25958441 -515.8979 0 878300 -515.8979 -515.8979 0.11388537 0.093420309 0.1592234 0.089012398 -515.8979 0 878318 -515.8979 -515.8979 0.0050618152 -0.0070140188 -0.016515034 0.038714498 -515.8979 0 Loop time of 0.550394 on 1 procs for 470 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889876928 -515.897904434 -515.897904434 Force two-norm initial, final = 1.33126 4.09972e-05 Force max component initial, final = 1.25975 3.06141e-05 Final line search alpha, max atom move = 1 3.06141e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44764 | 0.44764 | 0.44764 | 0.0 | 81.33 Neigh | 0.039093 | 0.039093 | 0.039093 | 0.0 | 7.10 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 3.01 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.04646 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 878318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878318 -515.98046 -515.98046 -444.47636 -271.51166 142.6105 -1204.5279 -515.98046 0 878400 -515.98495 -515.98495 2.9834187 4.4695653 6.7009361 -2.2202454 -515.98495 0 878500 -515.98502 -515.98502 -2.4550935 -4.5328826 2.0799935 -4.9123912 -515.98502 0 878600 -515.98502 -515.98502 -1.8874562 0.055322377 -3.0199236 -2.6977674 -515.98502 0 878700 -515.98502 -515.98502 0.067048661 -0.066174345 0.077393121 0.18992721 -515.98502 0 878800 -515.98502 -515.98502 -0.020989872 -0.029217139 -0.020781071 -0.012971405 -515.98502 0 878900 -515.98502 -515.98502 -0.00026626471 -0.00060686577 -0.00040604206 0.0002141137 -515.98502 0 879000 -515.98502 -515.98502 -0.00019429598 -0.00017298883 -0.0011104732 0.00070057409 -515.98502 0 879100 -515.98502 -515.98502 -3.512669e-08 7.4830136e-08 -9.3299878e-08 -8.6910329e-08 -515.98502 0 879200 -515.98502 -515.98502 2.3640383e-09 -2.5268758e-09 7.5381295e-09 2.0808612e-09 -515.98502 0 879233 -515.98502 -515.98502 1.2992798e-08 7.883075e-09 1.3360761e-08 1.7734559e-08 -515.98502 0 Loop time of 1.16637 on 1 procs for 915 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 = -515.980462137 -515.985020633 -515.985020633 Force two-norm initial, final = 1.02984 2.00541e-11 Force max component initial, final = 0.952007 1.40181e-11 Final line search alpha, max atom move = 1 1.40181e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97899 | 0.97899 | 0.97899 | 0.0 | 83.93 Neigh | 0.041402 | 0.041402 | 0.041402 | 0.0 | 3.55 Comm | 0.028343 | 0.028343 | 0.028343 | 0.0 | 2.43 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.08 Other | | 0.1165 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 879233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879233 -516.03432 -516.03432 -269.37085 -347.13166 241.53867 -702.51956 -516.03432 0 879300 -516.03583 -516.03583 -6.6843973 -35.534968 6.8638244 8.6179523 -516.03583 0 879400 -516.03586 -516.03586 -0.20850505 -0.13323815 8.5388012 -9.0310782 -516.03586 0 879500 -516.03586 -516.03586 1.4675048 0.42335095 1.4117421 2.5674215 -516.03586 0 879600 -516.03586 -516.03586 0.088688565 -0.21965448 -0.15746777 0.64318795 -516.03586 0 879700 -516.03586 -516.03586 -0.0021830337 0.0050982923 -0.0074869922 -0.0041604012 -516.03586 0 879800 -516.03586 -516.03586 4.389778e-07 -4.6694457e-05 -4.0498242e-06 5.2061215e-05 -516.03586 0 879900 -516.03586 -516.03586 -1.2702221e-06 6.2819391e-06 -4.2871051e-06 -5.8055004e-06 -516.03586 0 880000 -516.03586 -516.03586 7.1859298e-07 6.7234768e-07 6.7479439e-07 8.0863687e-07 -516.03586 0 880024 -516.03586 -516.03586 2.2559128e-09 3.4827208e-08 -2.6712715e-08 -1.3467546e-09 -516.03586 0 Loop time of 1.20908 on 1 procs for 791 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 = -516.034323517 -516.035862465 -516.035862465 Force two-norm initial, final = 0.672729 3.82897e-11 Force max component initial, final = 0.555084 2.75161e-11 Final line search alpha, max atom move = 1 2.75161e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95406 | 0.95406 | 0.95406 | 0.0 | 78.91 Neigh | 0.1154 | 0.1154 | 0.1154 | 0.0 | 9.54 Comm | 0.048344 | 0.048344 | 0.048344 | 0.0 | 4.00 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.06 Other | | 0.09037 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 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 : 880024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880024 -516.0467 -516.0467 -83.508803 -411.38162 325.53792 -164.6827 -516.0467 0 880100 -516.04683 -516.04683 -1.33033 -4.2327704 0.82414876 -0.58236834 -516.04683 0 880200 -516.04683 -516.04683 0.81303068 1.4305873 0.43447997 0.5740248 -516.04683 0 880300 -516.04683 -516.04683 0.0090311078 -0.011857008 0.037544582 0.0014057492 -516.04683 0 880400 -516.04683 -516.04683 -0.00095056861 -0.0054658017 -0.0067855969 0.0093996928 -516.04683 0 880500 -516.04683 -516.04683 -9.2018713e-06 -1.2486858e-05 -1.1528232e-05 -3.5905235e-06 -516.04683 0 880533 -516.04683 -516.04683 1.7397862e-06 -9.0026316e-07 -3.7660434e-06 9.8856652e-06 -516.04683 0 Loop time of 1.00923 on 1 procs for 509 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 = -516.046699736 -516.046827391 -516.046827391 Force two-norm initial, final = 0.436251 9.97232e-09 Force max component initial, final = 0.324993 7.80969e-09 Final line search alpha, max atom move = 1 7.80969e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8941 | 0.8941 | 0.8941 | 0.0 | 88.59 Neigh | 0.0050035 | 0.0050035 | 0.0050035 | 0.0 | 0.50 Comm | 0.025935 | 0.025935 | 0.025935 | 0.0 | 2.57 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.05 Other | | 0.0836 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 880533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880533 -516.02168 -516.02168 88.007543 -442.69478 381.66563 325.05177 -516.02168 0 880600 -516.02208 -516.02208 -0.32620394 -1.6170041 -1.2922194 1.9306116 -516.02208 0 880700 -516.02208 -516.02208 -0.55486945 -0.30870968 -0.82568231 -0.53021636 -516.02208 0 880800 -516.02208 -516.02208 0.00098309139 -0.010154145 0.01243779 0.00066562938 -516.02208 0 880900 -516.02208 -516.02208 -0.00020988561 -0.00020542598 -0.00021726232 -0.00020696853 -516.02208 0 880962 -516.02208 -516.02208 -8.0747666e-07 3.9987034e-06 2.7690152e-06 -9.1901485e-06 -516.02208 0 Loop time of 0.470535 on 1 procs for 429 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 = -516.021681109 -516.022082797 -516.022082797 Force two-norm initial, final = 0.53574 8.29649e-09 Force max component initial, final = 0.349713 7.2595e-09 Final line search alpha, max atom move = 1 7.2595e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40393 | 0.40393 | 0.40393 | 0.0 | 85.84 Neigh | 0.0088212 | 0.0088212 | 0.0088212 | 0.0 | 1.87 Comm | 0.011695 | 0.011695 | 0.011695 | 0.0 | 2.49 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.08 Other | | 0.04559 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 880962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880962 -515.96986 -515.96986 224.2516 -429.98816 403.72579 699.01715 -515.96986 0 881000 -515.97131 -515.97131 -13.765925 37.305399 -76.065415 -2.5377582 -515.97131 0 881100 -515.97138 -515.97138 1.4222089 -1.5673027 0.058264987 5.7756643 -515.97138 0 881200 -515.97138 -515.97138 0.45619376 0.58857634 1.64279 -0.8627851 -515.97138 0 881300 -515.97138 -515.97138 0.23969851 0.35467219 0.48827888 -0.12385553 -515.97138 0 881400 -515.97138 -515.97138 0.028115206 0.026678663 0.023798289 0.033868665 -515.97138 0 881500 -515.97138 -515.97138 -0.0042608009 -0.0020505017 -0.010143013 -0.00058888754 -515.97138 0 881597 -515.97138 -515.97138 -0.00012570629 0.0006470106 0.0006046681 -0.0016287976 -515.97138 0 Loop time of 1.15216 on 1 procs for 635 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 = -515.969859475 -515.971384337 -515.971384337 Force two-norm initial, final = 0.74616 1.47592e-06 Force max component initial, final = 0.552228 1.28665e-06 Final line search alpha, max atom move = 1 1.28665e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99136 | 0.99136 | 0.99136 | 0.0 | 86.04 Neigh | 0.020677 | 0.020677 | 0.020677 | 0.0 | 1.79 Comm | 0.017874 | 0.017874 | 0.017874 | 0.0 | 1.55 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.06 Other | | 0.1214 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881597 -515.90394 -515.90394 316.29412 -373.38874 394.25666 928.01446 -515.90394 0 881600 -515.90438 -515.90438 313.13603 156.78588 -183.18397 965.80619 -515.90438 0 881700 -515.90648 -515.90648 -1.734458 -2.296026 3.4369528 -6.3443007 -515.90648 0 881800 -515.90648 -515.90648 -0.64539471 -1.1347951 0.42444391 -1.225833 -515.90648 0 881900 -515.90648 -515.90648 -0.10362384 -0.81741903 0.26201485 0.24453266 -515.90648 0 882000 -515.90648 -515.90648 0.47521933 -0.14162245 0.62956531 0.93771512 -515.90648 0 882100 -515.90648 -515.90648 0.087216331 0.1076641 0.039532013 0.11445288 -515.90648 0 882200 -515.90648 -515.90648 0.026283295 0.032172498 0.034848838 0.011828549 -515.90648 0 882300 -515.90648 -515.90648 0.0034208513 0.028368416 0.0039149405 -0.022020803 -515.90648 0 882366 -515.90648 -515.90648 0.00036906898 -0.0030769289 0.0044291762 -0.00024504035 -515.90648 0 Loop time of 1.46117 on 1 procs for 769 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 = -515.903944125 -515.906484456 -515.906484456 Force two-norm initial, final = 0.883742 6.41811e-06 Force max component initial, final = 0.733235 3.4998e-06 Final line search alpha, max atom move = 1 3.4998e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2533 | 1.2533 | 1.2533 | 0.0 | 85.77 Neigh | 0.02083 | 0.02083 | 0.02083 | 0.0 | 1.43 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 1.66 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.017027 | 0.017027 | 0.017027 | 0.0 | 1.17 Other | | 0.1456 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 882366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882366 -515.83531 -515.83531 366.70932 -279.5009 361.17334 1018.4555 -515.83531 0 882400 -515.83811 -515.83811 -20.394686 -41.081671 16.547831 -36.650217 -515.83811 0 882500 -515.83826 -515.83826 2.7367169 4.4165789 1.0994123 2.6941596 -515.83826 0 882600 -515.83826 -515.83826 -1.2077812 -1.9239372 -2.3798133 0.68040691 -515.83826 0 882700 -515.83826 -515.83826 -0.21167524 -0.6854648 -0.13540857 0.18584766 -515.83826 0 882800 -515.83826 -515.83826 -0.11747474 -0.1286915 0.0020886478 -0.22582138 -515.83826 0 882900 -515.83826 -515.83826 -0.097224765 -0.0811827 -0.13573479 -0.074756808 -515.83826 0 883000 -515.83826 -515.83826 -0.0066032297 0.0027707851 -0.01050291 -0.012077564 -515.83826 0 883100 -515.83826 -515.83826 7.7075008e-06 1.5029775e-05 1.2781357e-05 -4.6886296e-06 -515.83826 0 883200 -515.83826 -515.83826 1.8431373e-07 2.971186e-06 -2.5420568e-06 1.2381196e-07 -515.83826 0 883236 -515.83826 -515.83826 -1.067832e-07 -2.0329504e-08 -2.3581694e-07 -6.420315e-08 -515.83826 0 Loop time of 1.64378 on 1 procs for 870 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 = -515.835307247 -515.838264947 -515.838264947 Force two-norm initial, final = 0.920338 1.9437e-10 Force max component initial, final = 0.804847 1.86385e-10 Final line search alpha, max atom move = 1 1.86385e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 84.34 Neigh | 0.093979 | 0.093979 | 0.093979 | 0.0 | 5.72 Comm | 0.029808 | 0.029808 | 0.029808 | 0.0 | 1.81 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.06 Other | | 0.1324 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 73 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883236 -515.77265 -515.77265 385.89496 -155.05881 314.21045 998.53323 -515.77265 0 883300 -515.77535 -515.77535 -0.27154919 33.80283 -7.6283792 -26.989098 -515.77535 0 883400 -515.77542 -515.77542 1.9883715 -2.4625578 2.6306891 5.7969833 -515.77542 0 883500 -515.77542 -515.77542 1.2704682 2.466855 -1.0296874 2.374237 -515.77542 0 883600 -515.77542 -515.77542 1.8304874 3.2446221 2.4121473 -0.16530712 -515.77542 0 883700 -515.77542 -515.77542 -0.15453679 0.11286831 -0.50014079 -0.076337898 -515.77542 0 883800 -515.77542 -515.77542 0.041814836 0.15037351 -0.056978198 0.0320492 -515.77542 0 883878 -515.77542 -515.77542 0.010939743 0.0076498651 0.021522218 0.0036471458 -515.77542 0 Loop time of 0.830972 on 1 procs for 642 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 = -515.772646566 -515.775416398 -515.775416398 Force two-norm initial, final = 0.873577 1.97422e-05 Force max component initial, final = 0.789281 1.70155e-05 Final line search alpha, max atom move = 1 1.70155e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69872 | 0.69872 | 0.69872 | 0.0 | 84.08 Neigh | 0.041851 | 0.041851 | 0.041851 | 0.0 | 5.04 Comm | 0.022463 | 0.022463 | 0.022463 | 0.0 | 2.70 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.06709 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 883878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883878 -515.72199 -515.72199 359.8697 -59.954388 253.17677 886.38672 -515.72199 0 883900 -515.72383 -515.72383 -58.568258 -56.736724 56.479434 -175.44748 -515.72383 0 884000 -515.7241 -515.7241 -24.463032 -7.8466873 -45.334563 -20.207846 -515.7241 0 884100 -515.72411 -515.72411 1.3855682 -1.3577929 2.9114732 2.6030242 -515.72411 0 884200 -515.72411 -515.72411 0.18794627 0.049107493 0.39795132 0.11677999 -515.72411 0 884300 -515.72411 -515.72411 0.0016725937 0.00023940354 0.00032937486 0.0044490026 -515.72411 0 884344 -515.72411 -515.72411 1.1715261e-05 -0.00038402682 -0.0010000619 0.0014192345 -515.72411 0 Loop time of 0.954901 on 1 procs for 466 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 = -515.721988959 -515.724105308 -515.724105308 Force two-norm initial, final = 0.76189 1.42567e-06 Force max component initial, final = 0.700806 1.12206e-06 Final line search alpha, max atom move = 1 1.12206e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82673 | 0.82673 | 0.82673 | 0.0 | 86.58 Neigh | 0.043404 | 0.043404 | 0.043404 | 0.0 | 4.55 Comm | 0.014498 | 0.014498 | 0.014498 | 0.0 | 1.52 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.05 Other | | 0.06969 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 884344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884344 -515.68477 -515.68477 275.97557 -49.897979 177.33522 700.48947 -515.68477 0 884400 -515.68601 -515.68601 -28.299815 -45.306425 -24.841079 -14.75194 -515.68601 0 884500 -515.68604 -515.68604 0.69787508 1.0147406 0.8731128 0.20577187 -515.68604 0 884600 -515.68604 -515.68604 -0.13500381 -0.10873044 -0.20130472 -0.09497626 -515.68604 0 884700 -515.68604 -515.68604 -0.00096487933 -0.0010714418 -0.00083596386 -0.00098723237 -515.68604 0 884800 -515.68604 -515.68604 1.6923946e-07 1.0936017e-07 1.0522226e-07 2.9313594e-07 -515.68604 0 884838 -515.68604 -515.68604 -8.3634585e-09 -7.6225361e-09 -1.3189028e-08 -4.2788118e-09 -515.68604 0 Loop time of 0.732385 on 1 procs for 494 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 = -515.684769253 -515.686035305 -515.686035305 Force two-norm initial, final = 0.595537 2.50509e-11 Force max component initial, final = 0.553956 1.04319e-11 Final line search alpha, max atom move = 1 1.04319e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60038 | 0.60038 | 0.60038 | 0.0 | 81.98 Neigh | 0.051867 | 0.051867 | 0.051867 | 0.0 | 7.08 Comm | 0.016297 | 0.016297 | 0.016297 | 0.0 | 2.23 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.07 Other | | 0.06322 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 884838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884838 -515.66195 -515.66195 195.15255 -23.573243 114.01738 495.01351 -515.66195 0 884900 -515.66251 -515.66251 25.079171 28.282067 25.376287 21.57916 -515.66251 0 885000 -515.66253 -515.66253 0.47733733 -1.8537056 1.1440582 2.1416594 -515.66253 0 885100 -515.66253 -515.66253 0.49632447 0.39612689 1.4445624 -0.35171587 -515.66253 0 885200 -515.66253 -515.66253 -0.10439194 0.1053741 -0.80664237 0.38809247 -515.66253 0 885282 -515.66253 -515.66253 -0.002246548 -0.0016470487 -0.0060248325 0.00093223711 -515.66253 0 Loop time of 0.483194 on 1 procs for 444 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661954125 -515.662527969 -515.662527969 Force two-norm initial, final = 0.415617 1.4585e-05 Force max component initial, final = 0.391533 4.766e-06 Final line search alpha, max atom move = 1 4.766e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40993 | 0.40993 | 0.40993 | 0.0 | 84.84 Neigh | 0.017752 | 0.017752 | 0.017752 | 0.0 | 3.67 Comm | 0.013794 | 0.013794 | 0.013794 | 0.0 | 2.85 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.08 Other | | 0.04123 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 885282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885282 -515.65205 -515.65205 97.553193 -31.085089 50.88851 272.85616 -515.65205 0 885300 -515.65215 -515.65215 25.964543 91.077908 -24.479968 11.29569 -515.65215 0 885400 -515.65218 -515.65218 0.75129513 0.60324333 0.24059666 1.4100454 -515.65218 0 885500 -515.65218 -515.65218 0.51573216 1.1384726 0.68949332 -0.28076942 -515.65218 0 885575 -515.65218 -515.65218 -0.022233542 -0.04498174 -0.028807892 0.007089007 -515.65218 0 Loop time of 0.353952 on 1 procs for 293 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 = -515.652046393 -515.652179615 -515.652179615 Force two-norm initial, final = 0.225111 4.83951e-05 Force max component initial, final = 0.215844 3.55859e-05 Final line search alpha, max atom move = 1 3.55859e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30259 | 0.30259 | 0.30259 | 0.0 | 85.49 Neigh | 0.0092976 | 0.0092976 | 0.0092976 | 0.0 | 2.63 Comm | 0.013028 | 0.013028 | 0.013028 | 0.0 | 3.68 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.09 Other | | 0.02866 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 885575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885575 -515.65486 -515.65486 33.205656 50.895983 -10.077997 58.798982 -515.65486 0 885600 -515.65487 -515.65487 0.90262268 1.1187545 0.56345033 1.0256632 -515.65487 0 885700 -515.65487 -515.65487 0.079059158 0.12121826 0.075453797 0.040505418 -515.65487 0 885800 -515.65487 -515.65487 0.063284041 0.057907064 0.014998975 0.11694608 -515.65487 0 885803 -515.65487 -515.65487 -0.063235548 -0.061981835 0.044130427 -0.17185524 -515.65487 0 Loop time of 0.324917 on 1 procs for 228 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 = -515.65485664 -515.654867122 -515.654867122 Force two-norm initial, final = 0.0645816 0.000151574 Force max component initial, final = 0.0465162 0.000135956 Final line search alpha, max atom move = 1 0.000135956 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29306 | 0.29306 | 0.29306 | 0.0 | 90.19 Neigh | 0.003222 | 0.003222 | 0.003222 | 0.0 | 0.99 Comm | 0.0066941 | 0.0066941 | 0.0066941 | 0.0 | 2.06 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.07 Other | | 0.02166 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 885803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885803 -515.67033 -515.67033 -61.039857 71.10242 -76.696295 -177.5257 -515.67033 0 885900 -515.67054 -515.67054 -9.1046226 -10.263587 -14.546871 -2.5034097 -515.67054 0 886000 -515.67054 -515.67054 0.8207237 0.36968156 0.038973913 2.0535156 -515.67054 0 886100 -515.67054 -515.67054 0.23252575 -0.0037892144 0.30256882 0.39879764 -515.67054 0 886200 -515.67054 -515.67054 -0.006275217 -0.033906962 0.035571708 -0.020490397 -515.67054 0 886300 -515.67054 -515.67054 -3.7008689e-05 0.00021242181 -5.5644126e-05 -0.00026780375 -515.67054 0 886400 -515.67054 -515.67054 -8.0787027e-08 2.3199391e-07 -5.7895582e-08 -4.1645941e-07 -515.67054 0 886466 -515.67054 -515.67054 -3.7929798e-08 -1.383112e-07 8.5865383e-08 -6.1343573e-08 -515.67054 0 Loop time of 0.878785 on 1 procs for 663 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 = -515.670329198 -515.670538394 -515.670538394 Force two-norm initial, final = 0.179191 2.60254e-10 Force max component initial, final = 0.140444 1.09412e-10 Final line search alpha, max atom move = 1 1.09412e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74415 | 0.74415 | 0.74415 | 0.0 | 84.68 Neigh | 0.02147 | 0.02147 | 0.02147 | 0.0 | 2.44 Comm | 0.019545 | 0.019545 | 0.019545 | 0.0 | 2.22 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.08 Other | | 0.0928 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 886466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886466 -515.69986 -515.69986 -144.39063 54.869517 -130.23985 -357.80156 -515.69986 0 886500 -515.70051 -515.70051 -38.838664 -16.355576 -70.805926 -29.354489 -515.70051 0 886600 -515.70054 -515.70054 8.0309665 7.0390653 12.614522 4.4393119 -515.70054 0 886700 -515.70054 -515.70054 -1.4017508 -0.002080331 -1.0669752 -3.1361968 -515.70054 0 886800 -515.70054 -515.70054 -1.3737546 -1.1847781 -0.99108824 -1.9453976 -515.70054 0 886900 -515.70054 -515.70054 0.54941627 0.38515612 0.6909654 0.5721273 -515.70054 0 887000 -515.70054 -515.70054 0.046872802 -0.014123805 0.11263256 0.042109655 -515.70054 0 887100 -515.70054 -515.70054 0.25555356 0.52142122 -0.011578765 0.25681821 -515.70054 0 887200 -515.70054 -515.70054 0.017430759 0.12255949 0.29237224 -0.36263945 -515.70054 0 887287 -515.70054 -515.70054 -0.0085485756 -0.024130755 -0.0010492993 -0.00046567285 -515.70054 0 Loop time of 1.28961 on 1 procs for 821 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 = -515.699860096 -515.700542817 -515.700542817 Force two-norm initial, final = 0.330441 1.9173e-05 Force max component initial, final = 0.283049 1.90866e-05 Final line search alpha, max atom move = 1 1.90866e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1216 | 1.1216 | 1.1216 | 0.0 | 86.97 Neigh | 0.054594 | 0.054594 | 0.054594 | 0.0 | 4.23 Comm | 0.027114 | 0.027114 | 0.027114 | 0.0 | 2.10 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.07 Other | | 0.0853 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 887287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887287 -515.74236 -515.74236 -214.29922 89.62389 -191.8822 -540.63936 -515.74236 0 887300 -515.74347 -515.74347 0.84615649 53.335769 -30.045198 -20.752101 -515.74347 0 887400 -515.74367 -515.74367 -37.524334 -43.869738 -16.376085 -52.327179 -515.74367 0 887500 -515.74367 -515.74367 -0.8629718 -0.83306484 -0.89015356 -0.865697 -515.74367 0 887600 -515.74367 -515.74367 -0.33622925 -0.3160311 -0.34763657 -0.34502007 -515.74367 0 887700 -515.74367 -515.74367 0.008302447 0.022167339 0.0038874783 -0.001147476 -515.74367 0 887800 -515.74367 -515.74367 0.00074895478 0.003334745 -0.0018392938 0.00075141321 -515.74367 0 887900 -515.74367 -515.74367 -8.4005902e-07 3.8513319e-06 2.3438168e-06 -8.7153258e-06 -515.74367 0 888000 -515.74367 -515.74367 -2.7341999e-09 -8.8648646e-08 -5.975504e-08 1.4020109e-07 -515.74367 0 888089 -515.74367 -515.74367 1.8660726e-09 3.4862119e-09 1.4295672e-09 6.8243862e-10 -515.74367 0 Loop time of 0.891071 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.742363308 -515.743670651 -515.743670651 Force two-norm initial, final = 0.491405 9.37031e-12 Force max component initial, final = 0.427637 2.75698e-12 Final line search alpha, max atom move = 1 2.75698e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75146 | 0.75146 | 0.75146 | 0.0 | 84.33 Neigh | 0.032394 | 0.032394 | 0.032394 | 0.0 | 3.64 Comm | 0.025654 | 0.025654 | 0.025654 | 0.0 | 2.88 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.10 Other | | 0.08052 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 888089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888089 -515.79624 -515.79624 -302.11632 109.94022 -260.27239 -756.0168 -515.79624 0 888100 -515.79799 -515.79799 20.0842 -10.753423 50.38319 20.622832 -515.79799 0 888200 -515.79838 -515.79838 0.8466212 8.3983915 -15.205416 9.3468876 -515.79838 0 888300 -515.79839 -515.79839 0.53408974 3.9611217 -0.45060738 -1.9082451 -515.79839 0 888400 -515.79839 -515.79839 -0.065095533 -0.024634577 -0.13689625 -0.033755773 -515.79839 0 888500 -515.79839 -515.79839 0.0018868087 0.0026356684 -0.0001276367 0.0031523945 -515.79839 0 888518 -515.79839 -515.79839 9.6141011e-05 0.0026451961 -2.3852424e-05 -0.0023329206 -515.79839 0 Loop time of 0.513756 on 1 procs for 429 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 = -515.796238698 -515.798386514 -515.798386514 Force two-norm initial, final = 0.673319 2.90807e-06 Force max component initial, final = 0.5979 2.09136e-06 Final line search alpha, max atom move = 1 2.09136e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41862 | 0.41862 | 0.41862 | 0.0 | 81.48 Neigh | 0.023301 | 0.023301 | 0.023301 | 0.0 | 4.54 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 2.72 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.08 Other | | 0.05734 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 888518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888518 -515.85676 -515.85676 -277.63432 231.20621 -296.56844 -767.54072 -515.85676 0 888600 -515.85906 -515.85906 -1.0403662 15.967545 -3.246278 -15.842366 -515.85906 0 888700 -515.85908 -515.85908 0.59512429 -1.3240014 1.4319857 1.6773886 -515.85908 0 888800 -515.85908 -515.85908 0.27444955 0.96167893 -0.68478809 0.54645782 -515.85908 0 888900 -515.85908 -515.85908 0.76216301 0.48225685 0.42267561 1.3815566 -515.85908 0 889000 -515.85908 -515.85908 0.093476266 0.38486026 0.21378644 -0.3182179 -515.85908 0 889100 -515.85908 -515.85908 0.028305581 0.088949349 -0.013758912 0.0097263073 -515.85908 0 889200 -515.85908 -515.85908 0.014844308 0.022342739 0.0061771038 0.016013082 -515.85908 0 889300 -515.85908 -515.85908 1.731301e-07 1.3487474e-07 -1.0225134e-07 4.8676689e-07 -515.85908 0 889400 -515.85908 -515.85908 -2.9238443e-09 -5.2560346e-09 -4.8504954e-09 1.334997e-09 -515.85908 0 889431 -515.85908 -515.85908 -8.5915895e-09 3.8595782e-08 -5.4026762e-08 -1.0343789e-08 -515.85908 0 Loop time of 1.16001 on 1 procs for 913 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 = -515.856764357 -515.859080865 -515.859080865 Force two-norm initial, final = 0.711874 5.33271e-11 Force max component initial, final = 0.606881 4.27126e-11 Final line search alpha, max atom move = 1 4.27126e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 87.15 Neigh | 0.023281 | 0.023281 | 0.023281 | 0.0 | 2.01 Comm | 0.027204 | 0.027204 | 0.027204 | 0.0 | 2.35 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.08 Other | | 0.09745 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 889431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889431 -515.91591 -515.91591 -227.29312 328.84943 -323.99563 -686.73317 -515.91591 0 889500 -515.91783 -515.91783 -5.2680311 -35.416512 18.611007 1.0014117 -515.91783 0 889600 -515.9179 -515.9179 3.0465161 10.025655 -5.8334564 4.9473497 -515.9179 0 889700 -515.9179 -515.9179 3.6230033 4.3528478 5.5432007 0.97296137 -515.9179 0 889800 -515.9179 -515.9179 -1.5167629 -1.3319073 -3.1399 -0.078481482 -515.9179 0 889900 -515.9179 -515.9179 0.029553128 0.058232035 0.026707007 0.0037203417 -515.9179 0 890000 -515.9179 -515.9179 0.0088924772 0.011564007 0.0070515117 0.0080619129 -515.9179 0 890051 -515.9179 -515.9179 -3.8454648e-05 0.00041423271 1.8655057e-05 -0.00054825171 -515.9179 0 Loop time of 0.955567 on 1 procs for 620 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 = -515.915907118 -515.917898988 -515.917898988 Force two-norm initial, final = 0.686718 1.45288e-06 Force max component initial, final = 0.542877 4.33436e-07 Final line search alpha, max atom move = 1 4.33436e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7924 | 0.7924 | 0.7924 | 0.0 | 82.92 Neigh | 0.050074 | 0.050074 | 0.050074 | 0.0 | 5.24 Comm | 0.031154 | 0.031154 | 0.031154 | 0.0 | 3.26 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.07 Other | | 0.08108 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 890051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890051 -515.96413 -515.96413 -186.89828 371.15221 -341.27773 -590.56931 -515.96413 0 890100 -515.96551 -515.96551 -10.48392 -10.749853 -4.3118707 -16.390038 -515.96551 0 890200 -515.96556 -515.96556 -0.91140125 -1.3105919 -1.011054 -0.41255785 -515.96556 0 890300 -515.96556 -515.96556 -0.24232247 -0.04667318 -0.31431015 -0.36598409 -515.96556 0 890400 -515.96556 -515.96556 -0.48777162 -0.86708191 0.16278657 -0.75901951 -515.96556 0 890500 -515.96556 -515.96556 -0.00053506302 5.4626976e-05 0.0007603448 -0.0024201608 -515.96556 0 890600 -515.96556 -515.96556 -1.7165698e-06 -3.2344631e-05 3.5536976e-05 -8.3420548e-06 -515.96556 0 890700 -515.96556 -515.96556 1.0230091e-07 1.2646339e-07 9.5019186e-08 8.5420147e-08 -515.96556 0 890707 -515.96556 -515.96556 8.7962276e-08 9.8249996e-08 7.610971e-08 8.9527122e-08 -515.96556 0 Loop time of 0.812747 on 1 procs for 656 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 = -515.964129395 -515.965561966 -515.965561966 Force two-norm initial, final = 0.636695 1.36784e-10 Force max component initial, final = 0.466779 7.76272e-11 Final line search alpha, max atom move = 1 7.76272e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66485 | 0.66485 | 0.66485 | 0.0 | 81.80 Neigh | 0.024829 | 0.024829 | 0.024829 | 0.0 | 3.05 Comm | 0.062147 | 0.062147 | 0.062147 | 0.0 | 7.65 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.08 Other | | 0.06013 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 890707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890707 -515.99252 -515.99252 -89.236991 399.9703 -336.70229 -330.97899 -515.99252 0 890800 -515.99298 -515.99298 -2.1469304 -4.2518232 -23.49971 21.310741 -515.99298 0 890900 -515.99299 -515.99299 -0.42241625 -0.057056941 0.18998123 -1.400173 -515.99299 0 891000 -515.99299 -515.99299 -0.051746118 0.72559515 -0.50230235 -0.37853115 -515.99299 0 891100 -515.99299 -515.99299 -0.018686652 0.011295481 -0.040986598 -0.02636884 -515.99299 0 891200 -515.99299 -515.99299 0.0039579705 0.0047122387 0.0028451368 0.0043165361 -515.99299 0 891300 -515.99299 -515.99299 2.5755187e-08 -1.0594995e-08 -1.4508677e-06 1.5387283e-06 -515.99299 0 891400 -515.99299 -515.99299 1.6198354e-07 8.3911766e-08 2.6207291e-07 1.3996593e-07 -515.99299 0 891455 -515.99299 -515.99299 -4.7766814e-09 -1.5136021e-08 2.6323649e-09 -1.8263877e-09 -515.99299 0 Loop time of 0.747481 on 1 procs for 748 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.992518568 -515.992986406 -515.992986406 Force two-norm initial, final = 0.497554 1.83118e-11 Force max component initial, final = 0.316084 1.1958e-11 Final line search alpha, max atom move = 1 1.1958e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64451 | 0.64451 | 0.64451 | 0.0 | 86.22 Neigh | 0.015251 | 0.015251 | 0.015251 | 0.0 | 2.04 Comm | 0.021177 | 0.021177 | 0.021177 | 0.0 | 2.83 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.09 Other | | 0.06569 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 891455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891455 -515.99008 -515.99008 26.841852 374.44673 -307.25339 13.332218 -515.99008 0 891500 -515.99013 -515.99013 -0.11395388 -0.77290252 -0.51120329 0.94224415 -515.99013 0 891600 -515.99013 -515.99013 -0.0072439576 -0.0089015365 -0.00027084324 -0.012559493 -515.99013 0 891613 -515.99013 -515.99013 -0.0025595219 -0.0054612158 -0.02151947 0.01930212 -515.99013 0 Loop time of 0.255319 on 1 procs for 158 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 = -515.990078053 -515.990133367 -515.990133367 Force two-norm initial, final = 0.383366 2.49875e-05 Force max component initial, final = 0.295892 1.7008e-05 Final line search alpha, max atom move = 1 1.7008e-05 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23384 | 0.23384 | 0.23384 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047746 | 0.0047746 | 0.0047746 | 0.0 | 1.87 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.07 Other | | 0.01648 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 891613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891613 -515.94944 -515.94944 181.13403 315.72599 -250.08731 477.76341 -515.94944 0 891700 -515.95042 -515.95042 8.4271102 4.1729897 19.489093 1.6192481 -515.95042 0 891800 -515.95043 -515.95043 -0.42445473 1.6609017 1.2312667 -4.1655326 -515.95043 0 891900 -515.95043 -515.95043 2.1565222 1.3343426 3.7276148 1.4076092 -515.95043 0 892000 -515.95043 -515.95043 -0.056842978 -0.20762898 -0.029679202 0.066779246 -515.95043 0 892100 -515.95043 -515.95043 -0.06181421 0.02249804 -0.10297374 -0.10496693 -515.95043 0 892200 -515.95043 -515.95043 -0.010170365 -0.0094888239 -0.014861363 -0.0061609097 -515.95043 0 892220 -515.95043 -515.95043 -0.01213484 0.0075293804 -0.0007508725 -0.043183027 -515.95043 0 Loop time of 1.16922 on 1 procs for 607 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 = -515.949436396 -515.950432459 -515.950432459 Force two-norm initial, final = 0.517395 3.51872e-05 Force max component initial, final = 0.377541 3.41231e-05 Final line search alpha, max atom move = 1 3.41231e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98589 | 0.98589 | 0.98589 | 0.0 | 84.32 Neigh | 0.057458 | 0.057458 | 0.057458 | 0.0 | 4.91 Comm | 0.031172 | 0.031172 | 0.031172 | 0.0 | 2.67 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.05 Other | | 0.09398 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 892220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892220 -515.87232 -515.87232 317.41288 228.09828 -182.5658 906.70616 -515.87232 0 892300 -515.87567 -515.87567 3.3315716 2.1602035 9.9672745 -2.1327632 -515.87567 0 892400 -515.87571 -515.87571 1.8130157 7.6707674 -6.766778 4.5350578 -515.87571 0 892500 -515.87571 -515.87571 0.76339274 -1.4144042 3.3370712 0.36751127 -515.87571 0 892600 -515.87571 -515.87571 3.6249652e-05 0.0016861828 0.007270834 -0.0088482679 -515.87571 0 892700 -515.87571 -515.87571 -7.1642089e-05 0.00031502262 -0.0006402341 0.00011028522 -515.87571 0 892800 -515.87571 -515.87571 9.5221454e-07 2.3214257e-05 2.5302522e-05 -4.5660136e-05 -515.87571 0 892807 -515.87571 -515.87571 1.5014757e-06 1.2265973e-05 -2.1683593e-05 1.3922047e-05 -515.87571 0 Loop time of 0.62946 on 1 procs for 587 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 = -515.87231818 -515.875709592 -515.875709592 Force two-norm initial, final = 0.806617 5.32349e-08 Force max component initial, final = 0.71659 1.71424e-08 Final line search alpha, max atom move = 1 1.71424e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51949 | 0.51949 | 0.51949 | 0.0 | 82.53 Neigh | 0.031857 | 0.031857 | 0.031857 | 0.0 | 5.06 Comm | 0.017789 | 0.017789 | 0.017789 | 0.0 | 2.83 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.05965 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 892807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892807 -515.76783 -515.76783 484.53825 161.80481 -88.374944 1380.1849 -515.76783 0 892900 -515.77468 -515.77468 -10.444177 -11.048491 -18.552861 -1.7311803 -515.77468 0 893000 -515.77473 -515.77473 -6.1437857 -8.852284 -6.1738518 -3.4052214 -515.77473 0 893100 -515.77473 -515.77473 0.058225654 -0.79030759 0.76346229 0.20152226 -515.77473 0 893200 -515.77473 -515.77473 -0.00030077182 -0.0072734725 -0.0040433831 0.01041454 -515.77473 0 893300 -515.77473 -515.77473 -6.1234985e-05 -4.4746783e-05 -8.6103307e-05 -5.2854866e-05 -515.77473 0 893400 -515.77473 -515.77473 4.2857632e-09 1.7300058e-07 -1.6521336e-07 5.0700777e-09 -515.77473 0 893449 -515.77473 -515.77473 5.1663818e-09 1.2827798e-08 3.0920565e-09 -4.2070876e-10 -515.77473 0 Loop time of 0.784266 on 1 procs for 642 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 = -515.76782752 -515.774731191 -515.774731191 Force two-norm initial, final = 1.17467 1.24841e-11 Force max component initial, final = 1.09104 1.01448e-11 Final line search alpha, max atom move = 1 1.01448e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6463 | 0.6463 | 0.6463 | 0.0 | 82.41 Neigh | 0.052074 | 0.052074 | 0.052074 | 0.0 | 6.64 Comm | 0.019525 | 0.019525 | 0.019525 | 0.0 | 2.49 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.08 Other | | 0.06564 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893449 -515.64824 -515.64824 542.1822 3.1022104 -66.818734 1690.2631 -515.64824 0 893500 -515.65763 -515.65763 112.77209 54.113805 -15.202126 299.40459 -515.65763 0 893600 -515.65786 -515.65786 -17.179196 -11.286808 -20.320282 -19.930498 -515.65786 0 893700 -515.65787 -515.65787 -0.9263063 -2.0025691 0.79086381 -1.5672136 -515.65787 0 893800 -515.65787 -515.65787 0.46909218 0.2429707 0.3620924 0.80221344 -515.65787 0 893900 -515.65787 -515.65787 -0.076727438 0.0082857482 -0.11005169 -0.12841637 -515.65787 0 894000 -515.65787 -515.65787 -0.014084294 -0.017912833 -0.013509545 -0.010830503 -515.65787 0 894100 -515.65787 -515.65787 -0.0086416706 -0.029101406 0.0011045598 0.002071834 -515.65787 0 894200 -515.65787 -515.65787 -2.0835437e-05 -0.00016334575 0.00010420035 -3.3609093e-06 -515.65787 0 894291 -515.65787 -515.65787 -1.0692112e-07 -1.0916263e-07 1.3478539e-08 -2.2507927e-07 -515.65787 0 Loop time of 1.06621 on 1 procs for 842 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 = -515.648235347 -515.657869098 -515.657869098 Force two-norm initial, final = 1.42136 2.90776e-10 Force max component initial, final = 1.33663 1.77963e-10 Final line search alpha, max atom move = 1 1.77963e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86681 | 0.86681 | 0.86681 | 0.0 | 81.30 Neigh | 0.082406 | 0.082406 | 0.082406 | 0.0 | 7.73 Comm | 0.046641 | 0.046641 | 0.046641 | 0.0 | 4.37 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.07 Other | | 0.06942 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 894291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894291 -515.52477 -515.52477 613.98162 -43.478376 6.8833143 1878.5399 -515.52477 0 894300 -515.5337 -515.5337 -85.077463 -233.48725 78.208108 -99.95325 -515.5337 0 894400 -515.53591 -515.53591 48.96102 60.795736 39.214367 46.872957 -515.53591 0 894500 -515.53595 -515.53595 1.145423 4.0046207 -0.79146421 0.22311251 -515.53595 0 894600 -515.53595 -515.53595 -0.87123431 -1.1500496 -0.61751227 -0.84614108 -515.53595 0 894700 -515.53595 -515.53595 0.038061902 -0.030454667 0.090180825 0.054459548 -515.53595 0 894800 -515.53595 -515.53595 0.0027898445 0.0097157911 0.023291527 -0.024637785 -515.53595 0 Loop time of 0.533337 on 1 procs for 509 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 = -515.524765621 -515.535948887 -515.535948887 Force two-norm initial, final = 1.57389 2.79919e-05 Force max component initial, final = 1.48613 1.94888e-05 Final line search alpha, max atom move = 1 1.94888e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42816 | 0.42816 | 0.42816 | 0.0 | 80.28 Neigh | 0.039637 | 0.039637 | 0.039637 | 0.0 | 7.43 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 2.88 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.09 Other | | 0.04962 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 894800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894800 -515.40674 -515.40674 619.70839 -56.978721 50.665724 1865.4382 -515.40674 0 894900 -515.41746 -515.41746 -2.0539145 -5.363556 7.3160091 -8.1141965 -515.41746 0 895000 -515.41752 -515.41752 8.7692155 10.399365 0.64203186 15.26625 -515.41752 0 895100 -515.41752 -515.41752 -1.3951396 -0.4582744 -1.5840514 -2.143093 -515.41752 0 895200 -515.41752 -515.41752 -0.25605299 -0.16802212 -0.30964649 -0.29049036 -515.41752 0 895294 -515.41752 -515.41752 -0.0017125253 -0.0051264397 0.00033308231 -0.00034421859 -515.41752 0 Loop time of 0.562749 on 1 procs for 494 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 = -515.40673562 -515.417524439 -515.417524439 Force two-norm initial, final = 1.5642 4.41702e-06 Force max component initial, final = 1.47643 4.05981e-06 Final line search alpha, max atom move = 1 4.05981e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46233 | 0.46233 | 0.46233 | 0.0 | 82.16 Neigh | 0.043211 | 0.043211 | 0.043211 | 0.0 | 7.68 Comm | 0.015877 | 0.015877 | 0.015877 | 0.0 | 2.82 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.08 Other | | 0.04082 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895294 -515.29908 -515.29908 570.93482 -78.039825 19.67189 1771.1724 -515.29908 0 895300 -515.30566 -515.30566 -9.6235356 21.00657 2.7409432 -52.61812 -515.30566 0 895400 -515.30851 -515.30851 12.890836 37.839545 15.949056 -15.116093 -515.30851 0 895500 -515.30855 -515.30855 -0.88467165 1.2935474 -0.90023734 -3.0473251 -515.30855 0 895600 -515.30855 -515.30855 0.043371218 0.10986082 -0.10992105 0.13017389 -515.30855 0 895700 -515.30855 -515.30855 0.12581054 -0.050733625 0.41286325 0.01530199 -515.30855 0 895800 -515.30855 -515.30855 0.0057384388 0.0025694884 0.011266584 0.0033792443 -515.30855 0 895900 -515.30855 -515.30855 0.0028453446 0.0003412269 0.0047027516 0.0034920552 -515.30855 0 896000 -515.30855 -515.30855 5.6812996e-06 5.6836411e-06 5.6908567e-06 5.669401e-06 -515.30855 0 896078 -515.30855 -515.30855 5.0896339e-06 5.5071192e-06 4.8292356e-06 4.9325467e-06 -515.30855 0 Loop time of 0.850376 on 1 procs for 784 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 = -515.299078074 -515.30855198 -515.30855198 Force two-norm initial, final = 1.48341 7.03747e-09 Force max component initial, final = 1.40247 4.36304e-09 Final line search alpha, max atom move = 1 4.36304e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7072 | 0.7072 | 0.7072 | 0.0 | 83.16 Neigh | 0.054523 | 0.054523 | 0.054523 | 0.0 | 6.41 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 2.67 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.08 Other | | 0.06507 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 896078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896078 -515.3362 -515.3362 -117.46353 -16.279255 51.890871 -388.00222 -515.3362 0 896100 -515.33667 -515.33667 9.5375657 10.540842 8.4422337 9.6296213 -515.33667 0 896200 -515.33673 -515.33673 -0.28402547 0.55685356 -0.52647313 -0.88245682 -515.33673 0 896300 -515.33673 -515.33673 0.55968939 0.61047753 -0.24406175 1.3126524 -515.33673 0 896400 -515.33673 -515.33673 0.056108376 0.08001821 0.016503637 0.07180328 -515.33673 0 896500 -515.33673 -515.33673 0.0022338517 -0.0020831583 0.0051775144 0.003607199 -515.33673 0 896600 -515.33673 -515.33673 7.2523513e-06 8.6871347e-06 6.6758879e-06 6.3940313e-06 -515.33673 0 896607 -515.33673 -515.33673 -8.3794643e-06 -6.9886743e-06 -1.0482176e-05 -7.6675428e-06 -515.33673 0 Loop time of 0.523655 on 1 procs for 529 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336201748 -515.336730783 -515.336730783 Force two-norm initial, final = 0.328206 1.50387e-08 Force max component initial, final = 0.307362 8.30262e-09 Final line search alpha, max atom move = 1 8.30262e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44329 | 0.44329 | 0.44329 | 0.0 | 84.65 Neigh | 0.022023 | 0.022023 | 0.022023 | 0.0 | 4.21 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 2.84 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.09 Other | | 0.04286 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 896607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896607 -515.23171 -515.23171 471.08761 -166.04797 15.139352 1564.1714 -515.23171 0 896700 -515.23907 -515.23907 2.8570755 -3.4484722 5.6442776 6.375421 -515.23907 0 896800 -515.2391 -515.2391 0.51907283 -2.0884722 4.2572553 -0.61156462 -515.2391 0 896900 -515.2391 -515.2391 -0.25387662 0.13717506 -0.094500198 -0.80430473 -515.2391 0 897000 -515.2391 -515.2391 0.051143923 -0.070751272 -0.31813003 0.54231307 -515.2391 0 897054 -515.2391 -515.2391 0.1113133 0.15243681 0.17498601 0.0065170721 -515.2391 0 Loop time of 0.949909 on 1 procs for 447 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.231705216 -515.239098842 -515.239098842 Force two-norm initial, final = 1.3148 0.000192061 Force max component initial, final = 1.23896 0.000138652 Final line search alpha, max atom move = 1 0.000138652 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77604 | 0.77604 | 0.77604 | 0.0 | 81.70 Neigh | 0.054465 | 0.054465 | 0.054465 | 0.0 | 5.73 Comm | 0.014459 | 0.014459 | 0.014459 | 0.0 | 1.52 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.05 Other | | 0.1044 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 897054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897054 -515.14756 -515.14756 425.8578 -138.12431 26.098293 1389.5994 -515.14756 0 897100 -515.15312 -515.15312 -28.059825 -28.923618 -47.955778 -7.3000791 -515.15312 0 897200 -515.15335 -515.15335 0.16087849 -0.96951589 2.9022099 -1.4500585 -515.15335 0 897300 -515.15336 -515.15336 -0.42050817 2.3034378 -1.0134618 -2.5515004 -515.15336 0 897400 -515.15336 -515.15336 -0.41313981 -1.090698 -0.13098456 -0.017736883 -515.15336 0 897500 -515.15336 -515.15336 -0.0017921381 -0.0018381805 -0.0049873966 0.0014491628 -515.15336 0 897600 -515.15336 -515.15336 -4.8717334e-05 8.5908744e-05 -0.00043596648 0.00020390573 -515.15336 0 897700 -515.15336 -515.15336 -3.4702411e-06 -9.6090564e-06 -1.8665465e-05 1.7863798e-05 -515.15336 0 897800 -515.15336 -515.15336 2.966682e-07 2.1276767e-07 3.7864657e-07 2.9859037e-07 -515.15336 0 897878 -515.15336 -515.15336 -4.2234389e-09 -3.5409762e-09 -8.6279754e-09 -5.0136507e-10 -515.15336 0 Loop time of 0.942273 on 1 procs for 824 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 = -515.147555074 -515.153362088 -515.153362088 Force two-norm initial, final = 1.16655 1.02961e-11 Force max component initial, final = 1.10109 6.83879e-12 Final line search alpha, max atom move = 1 6.83879e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79836 | 0.79836 | 0.79836 | 0.0 | 84.73 Neigh | 0.05054 | 0.05054 | 0.05054 | 0.0 | 5.36 Comm | 0.024571 | 0.024571 | 0.024571 | 0.0 | 2.61 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.08 Other | | 0.06786 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 897878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897878 -515.07681 -515.07681 373.84365 -95.21282 32.07944 1184.6643 -515.07681 0 897900 -515.08054 -515.08054 -58.581147 111.76064 -281.50629 -5.997793 -515.08054 0 898000 -515.08103 -515.08103 -4.7513984 11.640595 -19.862596 -6.0321941 -515.08103 0 898100 -515.08104 -515.08104 -0.85371269 -0.37046959 -2.8900465 0.69937801 -515.08104 0 898200 -515.08104 -515.08104 1.5196811 1.3527033 0.43032497 2.776015 -515.08104 0 898300 -515.08104 -515.08104 0.10761637 0.21330734 0.14998089 -0.040439133 -515.08104 0 898330 -515.08104 -515.08104 0.042913262 0.036847446 0.03239698 0.059495362 -515.08104 0 Loop time of 0.465625 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.07680605 -515.081037184 -515.081037184 Force two-norm initial, final = 0.992601 7.80157e-05 Force max component initial, final = 0.939018 4.71566e-05 Final line search alpha, max atom move = 1 4.71566e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38252 | 0.38252 | 0.38252 | 0.0 | 82.15 Neigh | 0.03062 | 0.03062 | 0.03062 | 0.0 | 6.58 Comm | 0.013886 | 0.013886 | 0.013886 | 0.0 | 2.98 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.09 Other | | 0.03809 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 898330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898330 -515.02012 -515.02012 321.22763 -38.384561 35.900967 966.16649 -515.02012 0 898400 -515.0229 -515.0229 12.606469 58.053313 -23.676707 3.4428022 -515.0229 0 898500 -515.02295 -515.02295 9.834986 4.8377386 12.666023 12.001197 -515.02295 0 898600 -515.02295 -515.02295 0.052699232 0.053887426 0.01765336 0.08655691 -515.02295 0 898700 -515.02295 -515.02295 -0.086675081 -0.10143169 -0.083971661 -0.074621896 -515.02295 0 898800 -515.02295 -515.02295 -1.8533786e-05 -4.8946155e-05 6.2367694e-06 -1.2891972e-05 -515.02295 0 898900 -515.02295 -515.02295 -2.6774764e-06 -1.5945957e-05 3.647863e-06 4.2656645e-06 -515.02295 0 899000 -515.02295 -515.02295 6.0246548e-08 1.3460169e-08 1.9105283e-07 -2.377335e-08 -515.02295 0 899012 -515.02295 -515.02295 -3.5732532e-08 -2.7755622e-08 -6.1570028e-08 -1.7871946e-08 -515.02295 0 Loop time of 0.845959 on 1 procs for 682 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 = -515.02011645 -515.022952874 -515.022952874 Force two-norm initial, final = 0.807651 5.59573e-11 Force max component initial, final = 0.766058 4.88303e-11 Final line search alpha, max atom move = 1 4.88303e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71269 | 0.71269 | 0.71269 | 0.0 | 84.25 Neigh | 0.040112 | 0.040112 | 0.040112 | 0.0 | 4.74 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 2.56 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.08 Other | | 0.07062 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 899012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899012 -514.97816 -514.97816 238.59791 6.8992512 -12.04829 720.94276 -514.97816 0 899100 -514.97977 -514.97977 1.6079359 0.30257623 4.0440294 0.47720201 -514.97977 0 899200 -514.97977 -514.97977 -0.20829893 2.2711492 -0.25358183 -2.6424642 -514.97977 0 899300 -514.97977 -514.97977 0.0036052268 -0.012183979 -0.019095698 0.042095358 -514.97977 0 899400 -514.97977 -514.97977 -0.0070083218 0.034149662 -0.035652277 -0.01952235 -514.97977 0 899500 -514.97977 -514.97977 -0.00038203174 0.0020252746 0.0011311387 -0.0043025085 -514.97977 0 899584 -514.97977 -514.97977 -1.7463421e-05 0.00011524943 -4.7264769e-05 -0.00012037492 -514.97977 0 Loop time of 0.812043 on 1 procs for 572 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 = -514.978158262 -514.979772296 -514.979772296 Force two-norm initial, final = 0.601888 1.37991e-07 Force max component initial, final = 0.571774 9.54676e-08 Final line search alpha, max atom move = 1 9.54676e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64698 | 0.64698 | 0.64698 | 0.0 | 79.67 Neigh | 0.056136 | 0.056136 | 0.056136 | 0.0 | 6.91 Comm | 0.016362 | 0.016362 | 0.016362 | 0.0 | 2.01 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.07 Other | | 0.09189 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899584 -514.95171 -514.95171 177.15036 67.828073 -26.706401 490.32941 -514.95171 0 899600 -514.95237 -514.95237 1.8462156 -16.507883 -156.43748 178.48401 -514.95237 0 899700 -514.95246 -514.95246 -4.8195894 -8.3792925 0.83296021 -6.9124359 -514.95246 0 899800 -514.95247 -514.95247 -0.22367828 -1.2407077 0.80877452 -0.23910161 -514.95247 0 899900 -514.95247 -514.95247 -0.12935715 -0.21534574 0.054448501 -0.22717419 -514.95247 0 900000 -514.95247 -514.95247 -0.37232871 -0.4278214 -0.58330888 -0.10585586 -514.95247 0 900100 -514.95247 -514.95247 -7.4174547e-05 -0.0021394828 -0.0019436149 0.0038605741 -514.95247 0 900125 -514.95247 -514.95247 0.0018342018 0.002381516 0.0018174674 0.001303622 -514.95247 0 Loop time of 0.600009 on 1 procs for 541 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.951712057 -514.952465488 -514.952465488 Force two-norm initial, final = 0.413264 2.59802e-06 Force max component initial, final = 0.388956 1.88938e-06 Final line search alpha, max atom move = 1 1.88938e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51958 | 0.51958 | 0.51958 | 0.0 | 86.60 Neigh | 0.022316 | 0.022316 | 0.022316 | 0.0 | 3.72 Comm | 0.014923 | 0.014923 | 0.014923 | 0.0 | 2.49 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.08 Other | | 0.04255 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 900125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900125 -514.93897 -514.93897 52.556133 -42.762698 -18.728642 219.15974 -514.93897 0 900200 -514.93912 -514.93912 -5.9098 -1.6232242 -10.202599 -5.903577 -514.93912 0 900300 -514.93912 -514.93912 -0.18296356 0.12680038 -0.16298948 -0.51270157 -514.93912 0 900400 -514.93912 -514.93912 -0.031314696 -0.053835228 0.052955998 -0.093064858 -514.93912 0 900500 -514.93912 -514.93912 -0.00090321981 0.0093477949 0.0086828364 -0.020740291 -514.93912 0 900600 -514.93912 -514.93912 2.1168491e-05 1.7590371e-07 4.7724026e-05 1.5605544e-05 -514.93912 0 900618 -514.93912 -514.93912 -3.2634237e-06 -3.136145e-06 -1.4873188e-06 -5.1668073e-06 -514.93912 0 Loop time of 0.724784 on 1 procs for 493 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 = -514.938966794 -514.939122556 -514.939122556 Force two-norm initial, final = 0.186856 4.9795e-09 Force max component initial, final = 0.173875 4.09912e-09 Final line search alpha, max atom move = 1 4.09912e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58113 | 0.58113 | 0.58113 | 0.0 | 80.18 Neigh | 0.012726 | 0.012726 | 0.012726 | 0.0 | 1.76 Comm | 0.036888 | 0.036888 | 0.036888 | 0.0 | 5.09 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.06 Other | | 0.09348 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 900618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900618 -514.93843 -514.93843 0.91041261 6.7626231 -10.601797 6.5704113 -514.93843 0 900700 -514.93843 -514.93843 0.0053084007 0.0042598912 0.0080783594 0.0035869517 -514.93843 0 900800 -514.93843 -514.93843 -0.00020167032 -0.00020426021 -0.00024487001 -0.00015588075 -514.93843 0 900900 -514.93843 -514.93843 8.4118441e-06 6.2930935e-06 1.0216106e-05 8.7263328e-06 -514.93843 0 900960 -514.93843 -514.93843 1.025987e-06 1.9384273e-06 -2.5590069e-07 1.3954343e-06 -514.93843 0 Loop time of 0.477084 on 1 procs for 342 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 = -514.938425997 -514.938426246 -514.938426246 Force two-norm initial, final = 0.0114966 2.00808e-09 Force max component initial, final = 0.0084116 1.53797e-09 Final line search alpha, max atom move = 1 1.53797e-09 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40827 | 0.40827 | 0.40827 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022543 | 0.022543 | 0.022543 | 0.0 | 4.73 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.08 Other | | 0.04583 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 900960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900960 -514.95026 -514.95026 -49.050133 55.806488 -2.2895571 -200.66733 -514.95026 0 901000 -514.95039 -514.95039 22.302419 65.894542 -6.8716752 7.8843892 -514.95039 0 901100 -514.95039 -514.95039 0.11323341 0.68385647 -0.27543769 -0.06871855 -514.95039 0 901200 -514.95039 -514.95039 0.021260584 0.19741862 -0.012799303 -0.12083757 -514.95039 0 901300 -514.95039 -514.95039 -0.010722875 -0.027564225 -0.035049384 0.030444984 -514.95039 0 901400 -514.95039 -514.95039 3.8027097e-06 9.9797831e-05 -2.4480836e-05 -6.3908866e-05 -514.95039 0 901432 -514.95039 -514.95039 -2.9580355e-05 -3.3590938e-05 -3.5390916e-05 -1.9759211e-05 -514.95039 0 Loop time of 0.570933 on 1 procs for 472 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 = -514.950262005 -514.950393377 -514.950393377 Force two-norm initial, final = 0.173149 4.1874e-08 Force max component initial, final = 0.159212 2.80784e-08 Final line search alpha, max atom move = 1 2.80784e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48853 | 0.48853 | 0.48853 | 0.0 | 85.57 Neigh | 0.014804 | 0.014804 | 0.014804 | 0.0 | 2.59 Comm | 0.012776 | 0.012776 | 0.012776 | 0.0 | 2.24 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.08 Other | | 0.05427 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 901432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901432 -514.97545 -514.97545 -157.13635 -31.798564 6.1679732 -445.77846 -514.97545 0 901500 -514.9761 -514.9761 6.6123597 2.44731 10.219659 7.1701102 -514.9761 0 901600 -514.97611 -514.97611 -1.6982614 -2.1492394 -0.23173449 -2.7138102 -514.97611 0 901700 -514.97612 -514.97612 0.55394007 -0.27311451 1.443186 0.49174869 -514.97612 0 901800 -514.97612 -514.97612 -0.56859472 0.37217232 -2.6843092 0.60635272 -514.97612 0 901900 -514.97612 -514.97612 -0.054882403 -0.036443955 -0.029257207 -0.098946047 -514.97612 0 901908 -514.97612 -514.97612 -0.0067997995 -0.014809346 -0.019180258 0.013590206 -514.97612 0 Loop time of 0.464377 on 1 procs for 476 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.975454472 -514.976115735 -514.976115735 Force two-norm initial, final = 0.372779 2.25007e-05 Force max component initial, final = 0.353669 1.52148e-05 Final line search alpha, max atom move = 1 1.52148e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39592 | 0.39592 | 0.39592 | 0.0 | 85.26 Neigh | 0.01737 | 0.01737 | 0.01737 | 0.0 | 3.74 Comm | 0.012916 | 0.012916 | 0.012916 | 0.0 | 2.78 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.09 Other | | 0.03764 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 901908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901908 -515.01633 -515.01633 -226.2447 -6.2095049 -12.191873 -660.33273 -515.01633 0 902000 -515.01776 -515.01776 16.830969 -1.4793837 35.664391 16.3079 -515.01776 0 902100 -515.0178 -515.0178 -1.6296642 -6.7833329 -0.53829443 2.4326347 -515.0178 0 902200 -515.0178 -515.0178 0.17086897 0.6291022 0.073490301 -0.18998557 -515.0178 0 902300 -515.0178 -515.0178 -0.0017326122 0.00048002455 -0.0044261353 -0.0012517258 -515.0178 0 902400 -515.0178 -515.0178 4.6906883e-08 -1.3666439e-06 1.9312118e-07 1.3142434e-06 -515.0178 0 902498 -515.0178 -515.0178 5.1490587e-09 2.6015623e-10 1.7291669e-08 -2.1046491e-09 -515.0178 0 Loop time of 0.760252 on 1 procs for 590 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 = -515.016326421 -515.017795695 -515.017795695 Force two-norm initial, final = 0.551365 2.2592e-11 Force max component initial, final = 0.523818 1.37141e-11 Final line search alpha, max atom move = 1 1.37141e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61001 | 0.61001 | 0.61001 | 0.0 | 80.24 Neigh | 0.077191 | 0.077191 | 0.077191 | 0.0 | 10.15 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 2.45 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.08 Other | | 0.05372 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 902498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902498 -515.07201 -515.07201 -294.23319 39.021739 -55.430707 -866.29061 -515.07201 0 902500 -515.07215 -515.07215 -130.32003 -221.43563 -206.52094 36.996475 -515.07215 0 902600 -515.07456 -515.07456 9.0679301 10.262815 9.1406304 7.800345 -515.07456 0 902700 -515.07458 -515.07458 -1.0314467 -1.1667209 -0.9870016 -0.94061758 -515.07458 0 902800 -515.07458 -515.07458 -0.34406296 0.55168204 -0.33677428 -1.2470966 -515.07458 0 902900 -515.07458 -515.07458 0.00084053064 0.00043854615 0.000807709 0.0012753368 -515.07458 0 903000 -515.07458 -515.07458 1.9119772e-07 4.346544e-07 3.2830858e-07 -1.8936981e-07 -515.07458 0 903082 -515.07458 -515.07458 9.7020763e-09 5.7074362e-08 -5.035551e-09 -2.2932582e-08 -515.07458 0 Loop time of 0.760967 on 1 procs for 584 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 = -515.072007625 -515.074583385 -515.074583385 Force two-norm initial, final = 0.72561 7.28985e-11 Force max component initial, final = 0.68706 4.52529e-11 Final line search alpha, max atom move = 1 4.52529e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66189 | 0.66189 | 0.66189 | 0.0 | 86.98 Neigh | 0.032209 | 0.032209 | 0.032209 | 0.0 | 4.23 Comm | 0.017404 | 0.017404 | 0.017404 | 0.0 | 2.29 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.07 Other | | 0.04878 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903082 -515.14199 -515.14199 -333.22851 93.813263 -51.347587 -1042.1512 -515.14199 0 903100 -515.14508 -515.14508 -1.1324751 -246.21324 -4.6205805 247.4364 -515.14508 0 903200 -515.14578 -515.14578 -2.4178176 0.24072702 -0.59277139 -6.9014085 -515.14578 0 903300 -515.14579 -515.14579 2.2196554 -0.16833292 6.2937809 0.53351837 -515.14579 0 903400 -515.1458 -515.1458 1.6909906 1.3881795 1.9844578 1.7003344 -515.1458 0 903500 -515.1458 -515.1458 -0.00085287594 -0.010059621 0.0073984303 0.00010256265 -515.1458 0 903570 -515.1458 -515.1458 -0.00019559563 -0.00015557618 -0.00018493816 -0.00024627256 -515.1458 0 Loop time of 0.678155 on 1 procs for 488 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 = -515.141985853 -515.145795383 -515.145795383 Force two-norm initial, final = 0.875311 2.75701e-07 Force max component initial, final = 0.826323 1.95278e-07 Final line search alpha, max atom move = 1 1.95278e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51631 | 0.51631 | 0.51631 | 0.0 | 76.13 Neigh | 0.042339 | 0.042339 | 0.042339 | 0.0 | 6.24 Comm | 0.015582 | 0.015582 | 0.015582 | 0.0 | 2.30 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.07 Other | | 0.1034 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 903570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903570 -515.22547 -515.22547 -370.03779 136.00628 -45.257451 -1200.8622 -515.22547 0 903600 -515.23009 -515.23009 -10.244903 -121.25505 102.70987 -12.189525 -515.23009 0 903700 -515.23064 -515.23064 0.81367833 -7.185574 6.0920744 3.5345346 -515.23064 0 903800 -515.23065 -515.23065 -0.7988329 -2.4317192 -1.1442584 1.1794789 -515.23065 0 903900 -515.23065 -515.23065 0.26547498 0.056666102 0.47237891 0.26737992 -515.23065 0 904000 -515.23065 -515.23065 0.00017063687 -0.0026259645 -0.0010619406 0.0041998158 -515.23065 0 904100 -515.23065 -515.23065 2.8643849e-07 8.1158322e-07 7.4975231e-06 -7.4497908e-06 -515.23065 0 904200 -515.23065 -515.23065 -5.9538678e-10 1.9071532e-08 -8.8179924e-09 -1.20397e-08 -515.23065 0 904234 -515.23065 -515.23065 -1.07999e-09 -8.8085263e-09 -2.8110323e-09 8.3795884e-09 -515.23065 0 Loop time of 1.08299 on 1 procs for 664 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 = -515.225467258 -515.230650812 -515.230650812 Force two-norm initial, final = 1.01118 1.3039e-11 Force max component initial, final = 0.951882 6.97924e-12 Final line search alpha, max atom move = 1 6.97924e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86954 | 0.86954 | 0.86954 | 0.0 | 80.29 Neigh | 0.038953 | 0.038953 | 0.038953 | 0.0 | 3.60 Comm | 0.044592 | 0.044592 | 0.044592 | 0.0 | 4.12 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.06 Other | | 0.1291 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 904234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904234 -515.32104 -515.32104 -433.57712 146.45737 -36.042227 -1411.1465 -515.32104 0 904300 -515.32752 -515.32752 -155.48664 -173.01303 -120.71208 -172.73482 -515.32752 0 904400 -515.32771 -515.32771 6.0884256 9.662323 5.114475 3.488479 -515.32771 0 904500 -515.32771 -515.32771 -0.40702827 0.13706842 -0.44623932 -0.91191392 -515.32771 0 904600 -515.32771 -515.32771 -0.11443177 -0.051235204 0.093404851 -0.38546495 -515.32771 0 904663 -515.32771 -515.32771 0.0024256915 0.0038493203 -0.0075951211 0.011022875 -515.32771 0 Loop time of 0.474831 on 1 procs for 429 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 = -515.321043028 -515.327710893 -515.327710893 Force two-norm initial, final = 1.18288 1.20528e-05 Force max component initial, final = 1.1182 8.73535e-06 Final line search alpha, max atom move = 1 8.73535e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37748 | 0.37748 | 0.37748 | 0.0 | 79.50 Neigh | 0.037356 | 0.037356 | 0.037356 | 0.0 | 7.87 Comm | 0.022438 | 0.022438 | 0.022438 | 0.0 | 4.73 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.09 Other | | 0.03705 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 904663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904663 -515.42699 -515.42699 -550.28646 36.687435 -57.082908 -1630.4639 -515.42699 0 904700 -515.43533 -515.43533 -9.755798 -42.587828 -53.383158 66.703592 -515.43533 0 904800 -515.4358 -515.4358 28.22554 94.680441 -24.751747 14.747926 -515.4358 0 904900 -515.43582 -515.43582 -1.1348558 -3.0985685 0.57061387 -0.87661277 -515.43582 0 905000 -515.43582 -515.43582 0.055651439 -0.042943482 0.11590631 0.093991486 -515.43582 0 905041 -515.43582 -515.43582 -0.011767903 -0.011442253 -0.012134155 -0.0117273 -515.43582 0 Loop time of 0.663391 on 1 procs for 378 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 = -515.426991723 -515.435820174 -515.435820174 Force two-norm initial, final = 1.35705 3.90434e-05 Force max component initial, final = 1.29152 9.60759e-06 Final line search alpha, max atom move = 1 9.60759e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51946 | 0.51946 | 0.51946 | 0.0 | 78.30 Neigh | 0.06795 | 0.06795 | 0.06795 | 0.0 | 10.24 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 2.36 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.06 Other | | 0.05987 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 132 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 : 905041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905041 -515.54439 -515.54439 -658.56549 -19.787554 -34.797199 -1921.1117 -515.54439 0 905100 -515.5553 -515.5553 -45.697067 -111.07663 -22.000034 -4.0145361 -515.5553 0 905200 -515.55557 -515.55557 10.329772 9.6084425 12.007884 9.37299 -515.55557 0 905300 -515.55558 -515.55558 1.4615195 -0.38571388 3.5374253 1.2328472 -515.55558 0 905400 -515.55558 -515.55558 0.79592093 0.97224349 1.1082626 0.30725666 -515.55558 0 905491 -515.55558 -515.55558 -0.026904709 -0.021909469 -0.028436936 -0.03036772 -515.55558 0 Loop time of 0.899459 on 1 procs for 450 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 = -515.544393672 -515.555577049 -515.555577049 Force two-norm initial, final = 1.58651 3.72961e-05 Force max component initial, final = 1.52106 2.4047e-05 Final line search alpha, max atom move = 1 2.4047e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64445 | 0.64445 | 0.64445 | 0.0 | 71.65 Neigh | 0.12167 | 0.12167 | 0.12167 | 0.0 | 13.53 Comm | 0.070572 | 0.070572 | 0.070572 | 0.0 | 7.85 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.05 Other | | 0.06226 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 117 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 : 905491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905491 -515.66943 -515.66943 -640.72505 -16.215856 -30.043614 -1875.9157 -515.66943 0 905500 -515.67786 -515.67786 504.02836 1041.2988 71.685606 399.10064 -515.67786 0 905600 -515.6803 -515.6803 93.886039 76.375787 128.56315 76.719183 -515.6803 0 905700 -515.68033 -515.68033 -4.2597591 -3.5198848 0.57940821 -9.8388007 -515.68033 0 905800 -515.68033 -515.68033 -0.97113946 -1.3229648 0.02623646 -1.61669 -515.68033 0 905900 -515.68033 -515.68033 -0.32193941 -0.22962795 -0.46989848 -0.26629181 -515.68033 0 906000 -515.68033 -515.68033 -0.03541651 -0.050225533 -0.069242051 0.013218056 -515.68033 0 906045 -515.68033 -515.68033 0.0061609391 -0.0032536642 0.0120249 0.0097115817 -515.68033 0 Loop time of 0.714307 on 1 procs for 554 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 = -515.669429626 -515.680327806 -515.680327806 Force two-norm initial, final = 1.55232 1.26673e-05 Force max component initial, final = 1.48452 9.51161e-06 Final line search alpha, max atom move = 1 9.51161e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60159 | 0.60159 | 0.60159 | 0.0 | 84.22 Neigh | 0.03385 | 0.03385 | 0.03385 | 0.0 | 4.74 Comm | 0.017167 | 0.017167 | 0.017167 | 0.0 | 2.40 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.06103 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 906045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906045 -515.79034 -515.79034 -582.05733 -45.528594 13.564244 -1714.2077 -515.79034 0 906100 -515.79915 -515.79915 73.935685 -37.516393 -79.699118 339.02256 -515.79915 0 906200 -515.79951 -515.79951 2.4581832 2.099273 2.9192842 2.3559925 -515.79951 0 906300 -515.79953 -515.79953 1.2320357 4.9701528 -1.3292099 0.055163988 -515.79953 0 906400 -515.79953 -515.79953 -0.65838936 -0.52173214 -0.42240002 -1.0310359 -515.79953 0 906500 -515.79953 -515.79953 -0.042366497 -0.013912283 -0.066291955 -0.046895253 -515.79953 0 906580 -515.79953 -515.79953 -0.025117806 -0.029064778 0.00068956239 -0.046978204 -515.79953 0 Loop time of 1.26232 on 1 procs for 535 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.790342797 -515.79952732 -515.79952732 Force two-norm initial, final = 1.42119 4.87461e-05 Force max component initial, final = 1.3559 3.71642e-05 Final line search alpha, max atom move = 1 3.71642e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0048 | 1.0048 | 1.0048 | 0.0 | 79.60 Neigh | 0.12679 | 0.12679 | 0.12679 | 0.0 | 10.04 Comm | 0.044969 | 0.044969 | 0.044969 | 0.0 | 3.56 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.08498 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 906580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906580 -515.894 -515.894 -495.06125 -130.5127 71.155499 -1425.8266 -515.894 0 906600 -515.89967 -515.89967 -69.731582 17.794858 -117.48309 -109.50651 -515.89967 0 906700 -515.90036 -515.90036 -65.437698 -98.439057 -85.522267 -12.351771 -515.90036 0 906800 -515.90038 -515.90038 -0.2894755 -1.2523489 0.045349209 0.33857322 -515.90038 0 906900 -515.90038 -515.90038 -1.204131 -1.0288933 -0.18193273 -2.4015671 -515.90038 0 907000 -515.90038 -515.90038 -0.030020054 -0.014425565 -0.0055698441 -0.070064754 -515.90038 0 907100 -515.90038 -515.90038 0.0025100572 0.0027465483 0.0011401594 0.0036434639 -515.90038 0 907200 -515.90038 -515.90038 -3.4688233e-05 -6.5885619e-05 4.6551635e-06 -4.2834244e-05 -515.90038 0 907228 -515.90038 -515.90038 1.5993436e-07 -1.8058893e-06 1.2711411e-06 1.0145512e-06 -515.90038 0 Loop time of 0.82007 on 1 procs for 648 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 = -515.893999337 -515.900383845 -515.900383845 Force two-norm initial, final = 1.18904 2.84074e-09 Force max component initial, final = 1.12733 1.42721e-09 Final line search alpha, max atom move = 1 1.42721e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67705 | 0.67705 | 0.67705 | 0.0 | 82.56 Neigh | 0.059221 | 0.059221 | 0.059221 | 0.0 | 7.22 Comm | 0.022655 | 0.022655 | 0.022655 | 0.0 | 2.76 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.08 Other | | 0.06036 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 907228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907228 -515.96894 -515.96894 -390.56368 -263.27521 113.99653 -1022.4124 -515.96894 0 907300 -515.97208 -515.97208 -23.738956 -39.592233 -44.728529 13.103894 -515.97208 0 907400 -515.97218 -515.97218 -1.4798166 1.9730396 -4.0925949 -2.3198944 -515.97218 0 907500 -515.97218 -515.97218 -0.74575925 -1.0676217 -0.32830036 -0.84135567 -515.97218 0 907600 -515.97218 -515.97218 0.027850539 -0.034254966 0.052939727 0.064866854 -515.97218 0 907700 -515.97218 -515.97218 -0.0066059824 0.0072756681 -0.019092146 -0.0080014694 -515.97218 0 907800 -515.97218 -515.97218 0.0002498605 0.00026112548 0.00029835386 0.00019010217 -515.97218 0 907900 -515.97218 -515.97218 -1.1943278e-05 1.8690536e-05 -0.00010505361 5.0533237e-05 -515.97218 0 907980 -515.97218 -515.97218 -2.5346485e-08 1.0536528e-07 -1.3859075e-08 -1.6754566e-07 -515.97218 0 Loop time of 1.07109 on 1 procs for 752 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 = -515.968938933 -515.97218077 -515.97218077 Force two-norm initial, final = 0.878855 1.20637e-09 Force max component initial, final = 0.808096 2.76422e-10 Final line search alpha, max atom move = 1 2.76422e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85725 | 0.85725 | 0.85725 | 0.0 | 80.04 Neigh | 0.069733 | 0.069733 | 0.069733 | 0.0 | 6.51 Comm | 0.024913 | 0.024913 | 0.024913 | 0.0 | 2.33 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.07 Other | | 0.1183 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 907980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907980 -516.00584 -516.00584 -208.94886 -333.05841 207.99874 -501.78691 -516.00584 0 908000 -516.00652 -516.00652 65.233116 87.889897 84.799088 23.010362 -516.00652 0 908100 -516.0066 -516.0066 3.6455662 7.215707 4.4074776 -0.68648604 -516.0066 0 908200 -516.00661 -516.00661 -4.1867944 -6.2272382 -1.6397546 -4.6933904 -516.00661 0 908300 -516.00661 -516.00661 0.012298148 -0.3297159 1.0086895 -0.64207914 -516.00661 0 908400 -516.00661 -516.00661 0.0036556982 -0.08054561 0.035868558 0.055644147 -516.00661 0 Loop time of 0.476266 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.00583542 -516.006607221 -516.006607221 Force two-norm initial, final = 0.519273 9.06658e-05 Force max component initial, final = 0.396505 6.36445e-05 Final line search alpha, max atom move = 1 6.36445e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39248 | 0.39248 | 0.39248 | 0.0 | 82.41 Neigh | 0.028877 | 0.028877 | 0.028877 | 0.0 | 6.06 Comm | 0.014092 | 0.014092 | 0.014092 | 0.0 | 2.96 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.09 Other | | 0.04029 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 908400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908400 -516.00211 -516.00211 -23.641297 -389.96757 285.60032 33.443358 -516.00211 0 908500 -516.00217 -516.00217 -0.59261615 -0.31986627 -0.76299361 -0.69498855 -516.00217 0 908600 -516.00217 -516.00217 -0.00075394255 0.045387102 0.078482268 -0.1261312 -516.00217 0 908700 -516.00217 -516.00217 -0.0080755817 -0.00085366141 -0.0093116384 -0.014061445 -516.00217 0 908800 -516.00217 -516.00217 2.3239566e-05 2.3241478e-05 2.4410511e-05 2.2066707e-05 -516.00217 0 908900 -516.00217 -516.00217 6.2371106e-08 -1.3555253e-07 1.8511781e-07 1.3754804e-07 -516.00217 0 908904 -516.00217 -516.00217 -2.6967753e-08 -2.8167828e-08 -4.8250568e-08 -4.4848623e-09 -516.00217 0 Loop time of 0.542352 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.002113482 -516.002165943 -516.002165943 Force two-norm initial, final = 0.383036 5.12888e-11 Force max component initial, final = 0.308108 3.81157e-11 Final line search alpha, max atom move = 1 3.81157e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47542 | 0.47542 | 0.47542 | 0.0 | 87.66 Neigh | 0.0031867 | 0.0031867 | 0.0031867 | 0.0 | 0.59 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 2.72 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.10 Other | | 0.04832 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908904 -515.96395 -515.96395 140.57638 -413.89328 335.67815 499.94429 -515.96395 0 909000 -515.96477 -515.96477 9.131745 10.677411 20.50127 -3.7834456 -515.96477 0 909100 -515.96478 -515.96478 0.21951789 0.28364536 -0.14818015 0.52308845 -515.96478 0 909200 -515.96478 -515.96478 0.20572685 0.013059271 -0.1532534 0.75737467 -515.96478 0 909300 -515.96478 -515.96478 0.54058276 0.48485733 1.0266895 0.1102014 -515.96478 0 909400 -515.96478 -515.96478 0.0062216759 0.0071188617 -0.0011442314 0.012690397 -515.96478 0 909500 -515.96478 -515.96478 6.1031151e-05 -0.00068309186 -0.0032757763 0.0041419616 -515.96478 0 909575 -515.96478 -515.96478 -0.00015922467 -9.156477e-05 -0.00033588465 -5.0224609e-05 -515.96478 0 Loop time of 0.866642 on 1 procs for 671 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 = -515.963949308 -515.96477975 -515.96477975 Force two-norm initial, final = 0.592938 2.83518e-07 Force max component initial, final = 0.394994 2.65356e-07 Final line search alpha, max atom move = 1 2.65356e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73276 | 0.73276 | 0.73276 | 0.0 | 84.55 Neigh | 0.024217 | 0.024217 | 0.024217 | 0.0 | 2.79 Comm | 0.031207 | 0.031207 | 0.031207 | 0.0 | 3.60 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.08 Other | | 0.07764 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 909575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909575 -515.90288 -515.90288 265.65928 -395.87463 354.36441 838.48806 -515.90288 0 909600 -515.90479 -515.90479 -16.724035 14.765002 -15.516338 -49.420769 -515.90479 0 909700 -515.905 -515.905 0.07267072 1.6204286 0.22733098 -1.6297474 -515.905 0 909800 -515.90501 -515.90501 -0.18915764 -0.29509741 -0.30656115 0.034185626 -515.90501 0 909900 -515.90501 -515.90501 0.11232122 0.00039733987 -0.025304806 0.36187113 -515.90501 0 909950 -515.90501 -515.90501 -0.047257205 -0.046331748 -0.049277116 -0.046162752 -515.90501 0 Loop time of 0.453179 on 1 procs for 375 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.902878905 -515.905007038 -515.905007038 Force two-norm initial, final = 0.815209 6.58053e-05 Force max component initial, final = 0.662526 3.89372e-05 Final line search alpha, max atom move = 1 3.89372e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35205 | 0.35205 | 0.35205 | 0.0 | 77.68 Neigh | 0.049927 | 0.049927 | 0.049927 | 0.0 | 11.02 Comm | 0.014476 | 0.014476 | 0.014476 | 0.0 | 3.19 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.09 Other | | 0.03624 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909950 -515.83141 -515.83141 346.02682 -336.91431 345.16886 1029.8259 -515.83141 0 910000 -515.83433 -515.83433 -60.924637 32.745027 -32.463056 -183.05588 -515.83433 0 910100 -515.83448 -515.83448 2.4728568 13.884377 2.22702 -8.6928271 -515.83448 0 910200 -515.83449 -515.83449 1.5630335 1.6365735 2.8526121 0.19991472 -515.83449 0 910300 -515.83449 -515.83449 0.58619796 0.022252461 0.075442294 1.6608991 -515.83449 0 910400 -515.83449 -515.83449 0.040887261 0.04895971 0.034954817 0.038747255 -515.83449 0 910466 -515.83449 -515.83449 0.0018128 -0.00013184648 0.0019260294 0.0036442171 -515.83449 0 Loop time of 0.561762 on 1 procs for 516 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.831411375 -515.834485836 -515.834485836 Force two-norm initial, final = 0.93796 5.32445e-06 Force max component initial, final = 0.813842 2.87965e-06 Final line search alpha, max atom move = 1 2.87965e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47176 | 0.47176 | 0.47176 | 0.0 | 83.98 Neigh | 0.024506 | 0.024506 | 0.024506 | 0.0 | 4.36 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 2.87 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.10 Other | | 0.04875 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910466 -515.76014 -515.76014 387.36604 -242.65156 316.44922 1088.3004 -515.76014 0 910500 -515.76325 -515.76325 -47.420512 29.142177 -8.4344768 -162.96924 -515.76325 0 910600 -515.76347 -515.76347 -1.5389234 -1.9918931 -5.621767 2.99689 -515.76347 0 910700 -515.76347 -515.76347 -1.0250453 -0.041860033 -5.9922757 2.9589999 -515.76347 0 910800 -515.76347 -515.76347 -0.14371308 1.9591723 -1.7453085 -0.64500306 -515.76347 0 910900 -515.76347 -515.76347 -0.0027077592 -0.043376292 0.12131553 -0.086062516 -515.76347 0 910949 -515.76347 -515.76347 -0.017880275 0.026098436 -0.026073305 -0.053665957 -515.76347 0 Loop time of 0.762986 on 1 procs for 483 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 = -515.760139228 -515.763472147 -515.763472147 Force two-norm initial, final = 0.957585 5.54516e-05 Force max component initial, final = 0.860237 4.24167e-05 Final line search alpha, max atom move = 1 4.24167e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64185 | 0.64185 | 0.64185 | 0.0 | 84.12 Neigh | 0.029164 | 0.029164 | 0.029164 | 0.0 | 3.82 Comm | 0.026569 | 0.026569 | 0.026569 | 0.0 | 3.48 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.06486 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 910949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910949 -515.69692 -515.69692 400.52478 -119.17106 276.45788 1044.2875 -515.69692 0 911000 -515.69982 -515.69982 -75.126939 -73.440393 -107.57094 -44.369483 -515.69982 0 911100 -515.69992 -515.69992 -0.53608847 -0.73085512 -0.61549983 -0.26191046 -515.69992 0 911200 -515.69992 -515.69992 0.66046437 -0.25826456 0.74021768 1.49944 -515.69992 0 911300 -515.69992 -515.69992 0.40897999 0.37960275 0.35991777 0.48741945 -515.69992 0 911400 -515.69992 -515.69992 0.27803499 -0.3393018 0.78580572 0.38760106 -515.69992 0 911500 -515.69992 -515.69992 0.19343387 0.28441213 0.17615501 0.11973447 -515.69992 0 911600 -515.69992 -515.69992 0.13562303 0.22818474 0.044078737 0.1346056 -515.69992 0 911700 -515.69992 -515.69992 0.051206639 -0.07689288 0.096057265 0.13445553 -515.69992 0 911800 -515.69992 -515.69992 0.0010999082 0.00082373487 0.017746449 -0.01527046 -515.69992 0 911900 -515.69992 -515.69992 0.00010439247 -0.00010992198 0.00015422795 0.00026887142 -515.69992 0 912000 -515.69992 -515.69992 4.3101289e-05 5.6049e-05 2.0323905e-05 5.2930962e-05 -515.69992 0 912064 -515.69992 -515.69992 4.1624399e-08 1.410401e-06 -1.5675446e-06 2.8201672e-07 -515.69992 0 Loop time of 1.29892 on 1 procs for 1115 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 = -515.696921679 -515.699918453 -515.699918453 Force two-norm initial, final = 0.898091 1.71322e-09 Force max component initial, final = 0.82565 1.23964e-09 Final line search alpha, max atom move = 1 1.23964e-09 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 86.17 Neigh | 0.03108 | 0.03108 | 0.03108 | 0.0 | 2.39 Comm | 0.031743 | 0.031743 | 0.031743 | 0.0 | 2.44 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.09 Other | | 0.1154 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 912064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912064 -515.64658 -515.64658 338.69585 -93.674012 213.13636 896.62519 -515.64658 0 912100 -515.6486 -515.6486 -53.351255 -121.23521 14.790398 -53.608948 -515.6486 0 912200 -515.64871 -515.64871 -2.7034095 -1.1520854 -7.3652147 0.40707171 -515.64871 0 912300 -515.64872 -515.64872 1.3535388 1.582197 -0.22031415 2.6987335 -515.64872 0 912400 -515.64872 -515.64872 -0.49995866 -1.2068288 0.29736479 -0.59041199 -515.64872 0 912500 -515.64872 -515.64872 0.27279285 0.069745316 0.32292406 0.42570919 -515.64872 0 912600 -515.64872 -515.64872 -0.0017032917 0.0043392974 -0.0038145233 -0.0056346494 -515.64872 0 912700 -515.64872 -515.64872 -0.00021153191 0.0010917259 -0.0013558539 -0.00037046777 -515.64872 0 912726 -515.64872 -515.64872 0.00026071525 0.00010784543 0.00032114221 0.00035315812 -515.64872 0 Loop time of 1.227 on 1 procs for 662 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 = -515.646576528 -515.648717297 -515.648717297 Force two-norm initial, final = 0.76401 4.17688e-07 Force max component initial, final = 0.709087 2.79281e-07 Final line search alpha, max atom move = 1 2.79281e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 83.17 Neigh | 0.057272 | 0.057272 | 0.057272 | 0.0 | 4.67 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 1.64 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.05 Other | | 0.1283 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912726 -515.60967 -515.60967 279.28653 -32.974871 153.98508 716.84938 -515.60967 0 912800 -515.61095 -515.61095 -3.9555916 0.22704745 19.090093 -31.183915 -515.61095 0 912900 -515.61098 -515.61098 -1.3587338 1.273342 -4.5702234 -0.77931995 -515.61098 0 913000 -515.61098 -515.61098 3.1163077 1.6432232 3.17482 4.5308799 -515.61098 0 913100 -515.61098 -515.61098 -0.60743273 -0.90170442 -0.144915 -0.77567878 -515.61098 0 913200 -515.61098 -515.61098 0.17483258 0.053949979 0.3775433 0.093004467 -515.61098 0 913286 -515.61098 -515.61098 0.00082719978 -0.00059015346 -4.9721385e-05 0.0031214742 -515.61098 0 Loop time of 0.583396 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.609668456 -515.610979282 -515.610979282 Force two-norm initial, final = 0.603491 2.52457e-06 Force max component initial, final = 0.567038 2.46908e-06 Final line search alpha, max atom move = 1 2.46908e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49142 | 0.49142 | 0.49142 | 0.0 | 84.23 Neigh | 0.02643 | 0.02643 | 0.02643 | 0.0 | 4.53 Comm | 0.017019 | 0.017019 | 0.017019 | 0.0 | 2.92 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.09 Other | | 0.0479 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 913286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913286 -515.58764 -515.58764 197.86388 -11.731675 100.17497 505.14834 -515.58764 0 913300 -515.58812 -515.58812 -22.399649 -21.961866 8.8859784 -54.123059 -515.58812 0 913400 -515.58822 -515.58822 -1.9844286 -4.92694 -1.5238488 0.49750295 -515.58822 0 913500 -515.58822 -515.58822 -0.81799972 -1.1170249 -0.8690419 -0.46793234 -515.58822 0 913600 -515.58822 -515.58822 -0.26498446 0.11891541 -0.13602279 -0.77784601 -515.58822 0 913700 -515.58822 -515.58822 0.0051219644 -0.013180954 -0.0069052369 0.035452084 -515.58822 0 913800 -515.58822 -515.58822 0.00028042737 0.00045372191 0.0001841158 0.0002034444 -515.58822 0 913838 -515.58822 -515.58822 4.1401773e-05 -0.00026010182 0.00044150083 -5.7193692e-05 -515.58822 0 Loop time of 0.873676 on 1 procs for 552 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 = -515.587635054 -515.588224567 -515.588224567 Force two-norm initial, final = 0.420861 6.13352e-07 Force max component initial, final = 0.399654 3.49348e-07 Final line search alpha, max atom move = 1 3.49348e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75762 | 0.75762 | 0.75762 | 0.0 | 86.72 Neigh | 0.026406 | 0.026406 | 0.026406 | 0.0 | 3.02 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 2.08 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.07 Other | | 0.07071 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 913838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913838 -515.57871 -515.57871 97.858486 -24.150557 44.852841 272.87318 -515.57871 0 913900 -515.57884 -515.57884 0.88899651 -0.37401786 -3.129702 6.1707094 -515.57884 0 914000 -515.57885 -515.57885 -0.022496293 -0.25512941 0.90427044 -0.71662991 -515.57885 0 914100 -515.57885 -515.57885 0.42599245 0.16212543 0.23040262 0.8854493 -515.57885 0 914200 -515.57885 -515.57885 -0.0037356848 -0.054874037 0.025921718 0.017745265 -515.57885 0 914300 -515.57885 -515.57885 -1.7886643e-05 -0.00010450327 0.00010582939 -5.498605e-05 -515.57885 0 914380 -515.57885 -515.57885 -2.3150975e-06 -2.3979534e-06 5.6739431e-07 -5.1147333e-06 -515.57885 0 Loop time of 1.16306 on 1 procs for 542 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 = -515.578711342 -515.578847445 -515.578847445 Force two-norm initial, final = 0.223696 8.56558e-09 Force max component initial, final = 0.215916 4.04704e-09 Final line search alpha, max atom move = 1 4.04704e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94957 | 0.94957 | 0.94957 | 0.0 | 81.64 Neigh | 0.016755 | 0.016755 | 0.016755 | 0.0 | 1.44 Comm | 0.028804 | 0.028804 | 0.028804 | 0.0 | 2.48 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.05 Other | | 0.1673 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 914380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914380 -515.58269 -515.58269 23.058937 52.845538 -13.987861 30.319134 -515.58269 0 914400 -515.5827 -515.5827 0.9357341 0.95340077 0.98115156 0.87264995 -515.5827 0 914500 -515.5827 -515.5827 0.03693647 0.037448831 0.11741465 -0.044054073 -515.5827 0 914600 -515.5827 -515.5827 0.066177792 0.091235384 0.044486413 0.062811578 -515.5827 0 914700 -515.5827 -515.5827 0.005221503 0.022542518 -0.0098088602 0.0029308516 -515.5827 0 914800 -515.5827 -515.5827 -1.3751148e-06 -1.8433926e-06 -1.4841552e-06 -7.9779677e-07 -515.5827 0 914900 -515.5827 -515.5827 6.0371036e-09 2.6311215e-08 1.1914887e-08 -2.0114791e-08 -515.5827 0 914922 -515.5827 -515.5827 -3.4986665e-09 1.0511516e-09 -6.0096694e-09 -5.5374816e-09 -515.5827 0 Loop time of 1.10978 on 1 procs for 542 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 = -515.582686446 -515.582696895 -515.582696895 Force two-norm initial, final = 0.0532096 1.24866e-11 Force max component initial, final = 0.0418178 4.75569e-12 Final line search alpha, max atom move = 1 4.75569e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 90.41 Neigh | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.10 Comm | 0.023362 | 0.023362 | 0.023362 | 0.0 | 2.11 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.05 Other | | 0.0813 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 914922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914922 -515.59958 -515.59958 -58.585817 62.707159 -62.623125 -175.84149 -515.59958 0 915000 -515.59979 -515.59979 -0.30218041 1.0511135 -2.4873659 0.52971119 -515.59979 0 915100 -515.59979 -515.59979 0.45667635 0.94582476 0.95536399 -0.5311597 -515.59979 0 915200 -515.59979 -515.59979 -0.186682 -0.23977024 -0.56392305 0.24364731 -515.59979 0 915300 -515.59979 -515.59979 0.010098029 0.19736737 0.081951862 -0.24902514 -515.59979 0 915400 -515.59979 -515.59979 2.7898132e-05 -0.00012584084 0.00049995139 -0.00029041615 -515.59979 0 915497 -515.59979 -515.59979 -2.2518135e-06 2.1202989e-05 -2.5847187e-05 -2.1112427e-06 -515.59979 0 Loop time of 0.961246 on 1 procs for 575 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 = -515.599576679 -515.599793703 -515.599793703 Force two-norm initial, final = 0.173376 2.66023e-08 Force max component initial, final = 0.139148 2.04528e-08 Final line search alpha, max atom move = 1 2.04528e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81358 | 0.81358 | 0.81358 | 0.0 | 84.64 Neigh | 0.029222 | 0.029222 | 0.029222 | 0.0 | 3.04 Comm | 0.050236 | 0.050236 | 0.050236 | 0.0 | 5.23 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.07 Other | | 0.06747 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 915497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915497 -515.63072 -515.63072 -179.52232 34.906516 -120.24252 -453.23096 -515.63072 0 915500 -515.63089 -515.63089 186.85585 -353.83737 247.22693 667.17798 -515.63089 0 915600 -515.63154 -515.63154 -0.73354941 6.1673023 -2.636371 -5.7315796 -515.63154 0 915700 -515.63154 -515.63154 0.035083577 -0.085008093 0.11799192 0.072266901 -515.63154 0 915800 -515.63154 -515.63154 -0.0027055506 -0.0076427676 -0.0013103381 0.00083645371 -515.63154 0 915900 -515.63154 -515.63154 -1.5095729e-06 -4.3767607e-07 2.6287458e-07 -4.3539173e-06 -515.63154 0 916000 -515.63154 -515.63154 -2.9903656e-08 -2.4140677e-08 -3.8956114e-08 -2.6614175e-08 -515.63154 0 916003 -515.63154 -515.63154 3.051874e-09 6.8461533e-09 7.863564e-09 -5.5540954e-09 -515.63154 0 Loop time of 0.591328 on 1 procs for 506 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 = -515.630718974 -515.631539354 -515.631539354 Force two-norm initial, final = 0.396275 1.34536e-11 Force max component initial, final = 0.358635 6.22153e-12 Final line search alpha, max atom move = 1 6.22153e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50595 | 0.50595 | 0.50595 | 0.0 | 85.56 Neigh | 0.02151 | 0.02151 | 0.02151 | 0.0 | 3.64 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 2.67 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.09 Other | | 0.04747 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 916003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916003 -515.67456 -515.67456 -241.4935 108.54542 -172.27213 -660.75378 -515.67456 0 916100 -515.67614 -515.67614 29.512865 -9.5468734 31.395847 66.689622 -515.67614 0 916200 -515.67614 -515.67614 0.41863099 -2.5923003 2.5458929 1.3023003 -515.67614 0 916300 -515.67614 -515.67614 -0.3831056 -0.69932097 -0.62295371 0.1729579 -515.67614 0 916400 -515.67614 -515.67614 0.022416383 0.00099170875 -0.005411977 0.071669418 -515.67614 0 916451 -515.67614 -515.67614 -0.0033040995 -0.0034683564 -0.0030392385 -0.0034047038 -515.67614 0 Loop time of 0.711844 on 1 procs for 448 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 = -515.674563907 -515.676141467 -515.676141467 Force two-norm initial, final = 0.576699 6.14264e-06 Force max component initial, final = 0.522774 2.74344e-06 Final line search alpha, max atom move = 1 2.74344e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57772 | 0.57772 | 0.57772 | 0.0 | 81.16 Neigh | 0.052283 | 0.052283 | 0.052283 | 0.0 | 7.34 Comm | 0.018576 | 0.018576 | 0.018576 | 0.0 | 2.61 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.07 Other | | 0.06269 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 916451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916451 -515.73012 -515.73012 -313.24295 84.000952 -229.64174 -794.08807 -515.73012 0 916500 -515.73236 -515.73236 3.1568581 50.200047 -32.4924 -8.2370731 -515.73236 0 916600 -515.73246 -515.73246 -0.34031596 2.7503826 -1.8885657 -1.8827648 -515.73246 0 916700 -515.73246 -515.73246 -0.02127346 0.27404387 -0.024723591 -0.31314066 -515.73246 0 916800 -515.73246 -515.73246 -0.021846978 -0.087728171 0.048968156 -0.026780918 -515.73246 0 916900 -515.73246 -515.73246 -0.0015173857 0.0045186821 -0.0072836774 -0.0017871619 -515.73246 0 916976 -515.73246 -515.73246 -0.00022793009 -0.0002983572 -0.00039356672 8.1336416e-06 -515.73246 0 Loop time of 0.576337 on 1 procs for 525 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730121488 -515.732459841 -515.732459841 Force two-norm initial, final = 0.694077 4.21887e-07 Force max component initial, final = 0.628149 3.11261e-07 Final line search alpha, max atom move = 1 3.11261e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47438 | 0.47438 | 0.47438 | 0.0 | 82.31 Neigh | 0.033913 | 0.033913 | 0.033913 | 0.0 | 5.88 Comm | 0.017471 | 0.017471 | 0.017471 | 0.0 | 3.03 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.09 Other | | 0.04993 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 916976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916976 -515.79373 -515.79373 -292.87805 203.11747 -259.28544 -822.46616 -515.79373 0 917000 -515.79604 -515.79604 -22.992698 -43.847705 -98.161881 73.031491 -515.79604 0 917100 -515.79633 -515.79633 -11.734033 39.87215 -38.934562 -36.139686 -515.79633 0 917200 -515.79634 -515.79634 0.85547199 0.34604446 1.1548052 1.0655664 -515.79634 0 917300 -515.79634 -515.79634 0.3524107 0.23692587 0.34699003 0.47331621 -515.79634 0 917400 -515.79634 -515.79634 -0.068875463 -0.050514795 -0.0947949 -0.061316694 -515.79634 0 917412 -515.79634 -515.79634 -0.0092981947 -0.017518674 0.0039437022 -0.014319613 -515.79634 0 Loop time of 0.510307 on 1 procs for 436 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793726475 -515.796338652 -515.796338652 Force two-norm initial, final = 0.739642 1.94992e-05 Force max component initial, final = 0.650445 1.38499e-05 Final line search alpha, max atom move = 1 1.38499e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40672 | 0.40672 | 0.40672 | 0.0 | 79.70 Neigh | 0.045175 | 0.045175 | 0.045175 | 0.0 | 8.85 Comm | 0.015991 | 0.015991 | 0.015991 | 0.0 | 3.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.09 Other | | 0.04185 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 917412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917412 -515.85809 -515.85809 -249.07337 298.98557 -281.4149 -764.79077 -515.85809 0 917500 -515.86046 -515.86046 -8.3196419 -3.1329741 -16.475374 -5.3505776 -515.86046 0 917600 -515.86048 -515.86048 -1.6928142 -1.7866424 -1.5648722 -1.726928 -515.86048 0 917700 -515.86048 -515.86048 -1.37763 -2.2817124 -1.0386863 -0.81249132 -515.86048 0 917800 -515.86048 -515.86048 0.0061872435 -0.0023203745 -0.0038884706 0.024770576 -515.86048 0 917836 -515.86048 -515.86048 0.0037500711 -0.011216746 5.8213982e-05 0.022408746 -515.86048 0 Loop time of 0.507272 on 1 procs for 424 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.858085131 -515.860482375 -515.860482375 Force two-norm initial, final = 0.723404 2.00246e-05 Force max component initial, final = 0.6047 1.77194e-05 Final line search alpha, max atom move = 1 1.77194e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40616 | 0.40616 | 0.40616 | 0.0 | 80.07 Neigh | 0.040729 | 0.040729 | 0.040729 | 0.0 | 8.03 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 2.99 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.04464 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 917836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917836 -515.91418 -515.91418 -216.15176 341.4253 -295.24342 -694.63716 -515.91418 0 917900 -515.91602 -515.91602 27.736243 30.899614 13.493122 38.815993 -515.91602 0 918000 -515.91611 -515.91611 -9.2265179 -6.4815761 -7.8767735 -13.321204 -515.91611 0 918100 -515.91611 -515.91611 0.28530338 -1.0194198 -0.41402274 2.2893527 -515.91611 0 918200 -515.91611 -515.91611 -0.0057603419 -0.045058762 0.021179038 0.0065986984 -515.91611 0 918231 -515.91611 -515.91611 8.4766287e-05 -0.00077253035 0.00075918877 0.00026764044 -515.91611 0 Loop time of 0.636943 on 1 procs for 395 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 = -515.914178891 -515.916108941 -515.916108941 Force two-norm initial, final = 0.683839 6.04761e-06 Force max component initial, final = 0.549127 1.67642e-06 Final line search alpha, max atom move = 1 1.67642e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50024 | 0.50024 | 0.50024 | 0.0 | 78.54 Neigh | 0.03873 | 0.03873 | 0.03873 | 0.0 | 6.08 Comm | 0.015464 | 0.015464 | 0.015464 | 0.0 | 2.43 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.08 Other | | 0.08194 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 918231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918231 -515.95347 -515.95347 -130.17657 370.6347 -290.11817 -471.04625 -515.95347 0 918300 -515.95432 -515.95432 -5.1275982 -13.299601 22.655956 -24.739149 -515.95432 0 918400 -515.95434 -515.95434 3.2878115 2.1339181 4.8557417 2.8737747 -515.95434 0 918500 -515.95434 -515.95434 -0.039269203 0.010391124 -0.0099979983 -0.11820074 -515.95434 0 918600 -515.95434 -515.95434 0.001018744 0.016857133 -0.013683571 -0.00011733005 -515.95434 0 918605 -515.95434 -515.95434 0.00011853812 -0.013416386 0.013289177 0.00048282266 -515.95434 0 Loop time of 0.447213 on 1 procs for 374 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 = -515.95347345 -515.954339621 -515.954339621 Force two-norm initial, final = 0.541864 1.53384e-05 Force max component initial, final = 0.372307 1.06007e-05 Final line search alpha, max atom move = 1 1.06007e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37612 | 0.37612 | 0.37612 | 0.0 | 84.10 Neigh | 0.022469 | 0.022469 | 0.022469 | 0.0 | 5.02 Comm | 0.012365 | 0.012365 | 0.012365 | 0.0 | 2.76 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.09 Other | | 0.03578 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 918605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918605 -515.96448 -515.96448 -18.699413 351.75214 -262.11362 -145.73676 -515.96448 0 918700 -515.96456 -515.96456 -0.95658895 -2.1668118 1.7942376 -2.4971926 -515.96456 0 918800 -515.96456 -515.96456 0.72441104 0.21163671 1.3788685 0.58272789 -515.96456 0 918900 -515.96456 -515.96456 -0.067820988 -0.14333877 -0.15195189 0.0918277 -515.96456 0 919000 -515.96456 -515.96456 1.254817e-05 0.00081708755 -0.00068872425 -9.0718786e-05 -515.96456 0 919100 -515.96456 -515.96456 2.3869789e-08 -2.6293583e-07 -2.0382941e-07 5.383746e-07 -515.96456 0 919134 -515.96456 -515.96456 6.7901025e-08 4.1740103e-08 8.2590608e-09 1.5370391e-07 -515.96456 0 Loop time of 0.562563 on 1 procs for 529 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.964475686 -515.964562605 -515.964562605 Force two-norm initial, final = 0.366288 1.29772e-10 Force max component initial, final = 0.27799 1.21477e-10 Final line search alpha, max atom move = 1 1.21477e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48644 | 0.48644 | 0.48644 | 0.0 | 86.47 Neigh | 0.0090804 | 0.0090804 | 0.0090804 | 0.0 | 1.61 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 2.80 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.10 Other | | 0.05063 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 919134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919134 -515.93844 -515.93844 134.78186 299.62516 -206.81732 311.53774 -515.93844 0 919200 -515.93889 -515.93889 7.0131031 15.607983 -6.8811329 12.312459 -515.93889 0 919300 -515.9389 -515.9389 0.23658759 0.64219236 0.22223902 -0.15466862 -515.9389 0 919400 -515.9389 -515.9389 0.092578946 -0.084259662 0.29671746 0.065279045 -515.9389 0 919500 -515.9389 -515.9389 -0.002932357 0.083177931 0.02310169 -0.11507669 -515.9389 0 919600 -515.9389 -515.9389 -0.00073080764 0.0093888697 -0.0057182684 -0.0058630243 -515.9389 0 919651 -515.9389 -515.9389 9.2037614e-05 9.3910482e-05 2.7030606e-05 0.00015517175 -515.9389 0 Loop time of 0.867962 on 1 procs for 517 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 = -515.938441001 -515.938898569 -515.938898569 Force two-norm initial, final = 0.393266 1.92129e-07 Force max component initial, final = 0.246204 1.22629e-07 Final line search alpha, max atom move = 1 1.22629e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78578 | 0.78578 | 0.78578 | 0.0 | 90.53 Neigh | 0.018119 | 0.018119 | 0.018119 | 0.0 | 2.09 Comm | 0.015548 | 0.015548 | 0.015548 | 0.0 | 1.79 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.06 Other | | 0.0479 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 919651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919651 -515.87469 -515.87469 303.74046 231.47788 -134.94934 814.69283 -515.87469 0 919700 -515.87714 -515.87714 -10.157255 3.1981768 -9.708983 -23.960958 -515.87714 0 919800 -515.87726 -515.87726 -1.3746074 -1.8188052 -4.7769408 2.4719237 -515.87726 0 919900 -515.87726 -515.87726 0.030054373 -0.31707232 0.15277911 0.25445632 -515.87726 0 920000 -515.87726 -515.87726 0.61616984 0.66419226 0.58547948 0.59883778 -515.87726 0 920051 -515.87726 -515.87726 0.0032939348 0.0236355 -0.013339974 -0.00041372145 -515.87726 0 Loop time of 0.885435 on 1 procs for 400 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 = -515.874692217 -515.877259497 -515.877259497 Force two-norm initial, final = 0.721409 2.73156e-05 Force max component initial, final = 0.643898 1.86843e-05 Final line search alpha, max atom move = 1 1.86843e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72616 | 0.72616 | 0.72616 | 0.0 | 82.01 Neigh | 0.053743 | 0.053743 | 0.053743 | 0.0 | 6.07 Comm | 0.028979 | 0.028979 | 0.028979 | 0.0 | 3.27 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.05 Other | | 0.07603 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 920051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920051 -515.78126 -515.78126 402.74785 100.5386 -93.930874 1201.6358 -515.78126 0 920100 -515.78646 -515.78646 -16.574966 -1.0128571 -58.748164 10.036123 -515.78646 0 920200 -515.78664 -515.78664 -1.8233696 -13.600226 2.4165083 5.7136083 -515.78664 0 920300 -515.78664 -515.78664 -0.30938663 0.066784216 -0.98855475 -0.006389349 -515.78664 0 920400 -515.78664 -515.78664 -0.008996294 -0.33335667 0.079826177 0.22654161 -515.78664 0 920500 -515.78664 -515.78664 0.0073914186 -0.17169524 0.0018818253 0.19198767 -515.78664 0 920600 -515.78664 -515.78664 -0.045530815 -0.059754223 -0.028422794 -0.048415429 -515.78664 0 920700 -515.78664 -515.78664 -0.0014560147 0.011855042 0.0030304734 -0.01925356 -515.78664 0 920799 -515.78664 -515.78664 -0.003408051 -0.0023211367 -0.00202849 -0.0058745262 -515.78664 0 Loop time of 0.950656 on 1 procs for 748 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 = -515.781264969 -515.786640834 -515.786640834 Force two-norm initial, final = 1.0224 5.54965e-06 Force max component initial, final = 0.949926 4.64347e-06 Final line search alpha, max atom move = 1 4.64347e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8167 | 0.8167 | 0.8167 | 0.0 | 85.91 Neigh | 0.050554 | 0.050554 | 0.050554 | 0.0 | 5.32 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 2.26 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.07 Other | | 0.06113 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 920799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920799 -515.66824 -515.66824 499.38064 -13.878686 -46.653509 1558.6741 -515.66824 0 920800 -515.66861 -515.66861 -421.06996 -496.69213 -488.15584 -278.36192 -515.66861 0 920900 -515.67651 -515.67651 8.2074272 23.420537 13.535881 -12.334136 -515.67651 0 921000 -515.67657 -515.67657 -1.1167113 -2.6955281 -0.83063213 0.17602639 -515.67657 0 921100 -515.67657 -515.67657 1.0669011 2.0766919 -0.48155545 1.6055668 -515.67657 0 921200 -515.67657 -515.67657 -0.01186351 0.0038119335 0.081056954 -0.12045942 -515.67657 0 921300 -515.67657 -515.67657 0.053136873 0.028680599 0.057929902 0.072800118 -515.67657 0 921400 -515.67657 -515.67657 -0.0044184122 -0.0036404485 -0.011220068 0.0016052801 -515.67657 0 921500 -515.67657 -515.67657 -0.001169681 -0.00091207264 -0.0010950629 -0.0015019074 -515.67657 0 921600 -515.67657 -515.67657 -1.5153691e-05 -2.7002272e-05 -3.9821735e-06 -1.4476628e-05 -515.67657 0 921629 -515.67657 -515.67657 -2.2265269e-07 -2.0752326e-07 -3.2365493e-07 -1.3677988e-07 -515.67657 0 Loop time of 0.864654 on 1 procs for 830 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.668242613 -515.67656954 -515.67656954 Force two-norm initial, final = 1.31177 3.4652e-10 Force max component initial, final = 1.23254 2.56026e-10 Final line search alpha, max atom move = 1 2.56026e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71078 | 0.71078 | 0.71078 | 0.0 | 82.20 Neigh | 0.058188 | 0.058188 | 0.058188 | 0.0 | 6.73 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 2.95 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.10 Other | | 0.06912 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 921629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921629 -515.54851 -515.54851 582.85107 -59.457378 24.565691 1783.4449 -515.54851 0 921700 -515.55871 -515.55871 -77.324444 -120.93536 -284.14798 173.11001 -515.55871 0 921800 -515.55885 -515.55885 -4.6910091 -1.3610928 -8.204214 -4.5077205 -515.55885 0 921900 -515.55885 -515.55885 -1.8129691 -1.6133732 -5.0846169 1.2590829 -515.55885 0 922000 -515.55885 -515.55885 -1.3355088 -0.84724623 -1.3139469 -1.8453332 -515.55885 0 922100 -515.55885 -515.55885 -0.50982262 -0.37845891 -0.7282383 -0.42277064 -515.55885 0 922135 -515.55885 -515.55885 0.080522216 0.063980298 0.08034713 0.097239221 -515.55885 0 Loop time of 0.52169 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.548508549 -515.558852266 -515.558852266 Force two-norm initial, final = 1.49571 0.000112216 Force max component initial, final = 1.41081 7.69123e-05 Final line search alpha, max atom move = 1 7.69123e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42468 | 0.42468 | 0.42468 | 0.0 | 81.41 Neigh | 0.037396 | 0.037396 | 0.037396 | 0.0 | 7.17 Comm | 0.016301 | 0.016301 | 0.016301 | 0.0 | 3.12 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.09 Other | | 0.04273 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 922135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922135 -515.43274 -515.43274 587.58511 -78.704525 16.166896 1825.2929 -515.43274 0 922200 -515.44263 -515.44263 -15.312694 -41.752139 -10.250797 6.0648525 -515.44263 0 922300 -515.44286 -515.44286 -2.4834588 -1.1163335 4.1634442 -10.497487 -515.44286 0 922400 -515.44287 -515.44287 4.726326 6.408694 6.1711263 1.5991575 -515.44287 0 922500 -515.44287 -515.44287 -2.8469994 -0.55770564 -3.3302802 -4.6530124 -515.44287 0 922600 -515.44287 -515.44287 0.1590779 -0.23705201 0.40340983 0.31087588 -515.44287 0 922700 -515.44287 -515.44287 0.017925741 0.043201528 -0.0055714565 0.016147152 -515.44287 0 922800 -515.44287 -515.44287 0.0025471856 0.00037583405 0.0047426752 0.0025230475 -515.44287 0 922846 -515.44287 -515.44287 7.6991456e-05 0.00034381952 0.00032765338 -0.00044049853 -515.44287 0 Loop time of 0.999297 on 1 procs for 711 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 = -515.432740488 -515.442869741 -515.442869741 Force two-norm initial, final = 1.52838 1.33193e-06 Force max component initial, final = 1.44457 3.48579e-07 Final line search alpha, max atom move = 1 3.48579e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85669 | 0.85669 | 0.85669 | 0.0 | 85.73 Neigh | 0.044892 | 0.044892 | 0.044892 | 0.0 | 4.49 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 2.17 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.07 Other | | 0.07522 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 922846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922846 -515.32551 -515.32551 571.06174 -61.859273 39.435899 1735.6086 -515.32551 0 922900 -515.33448 -515.33448 -38.672873 12.6382 -50.241813 -78.415007 -515.33448 0 923000 -515.33472 -515.33472 -20.739331 -27.780071 -25.661689 -8.7762332 -515.33472 0 923100 -515.33472 -515.33472 3.7170187 2.5917328 5.7268363 2.8324871 -515.33472 0 923200 -515.33472 -515.33472 -0.48557616 -0.44539433 -0.58330461 -0.42802954 -515.33472 0 923300 -515.33472 -515.33472 0.13444016 -0.018418886 0.088023952 0.33371541 -515.33472 0 923400 -515.33472 -515.33472 0.057397161 0.0062222017 0.015983278 0.149986 -515.33472 0 923500 -515.33472 -515.33472 0.1058586 0.12750629 -0.06060025 0.25066975 -515.33472 0 923600 -515.33472 -515.33472 0.021175981 0.038623524 0.0088402311 0.016064188 -515.33472 0 923626 -515.33472 -515.33472 -0.00096775153 0.0022655187 -0.00227805 -0.0028907234 -515.33472 0 Loop time of 0.852639 on 1 procs for 780 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 = -515.325510523 -515.334720564 -515.334720564 Force two-norm initial, final = 1.45399 4.42397e-06 Force max component initial, final = 1.37418 2.28857e-06 Final line search alpha, max atom move = 1 2.28857e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6842 | 0.6842 | 0.6842 | 0.0 | 80.25 Neigh | 0.028883 | 0.028883 | 0.028883 | 0.0 | 3.39 Comm | 0.028327 | 0.028327 | 0.028327 | 0.0 | 3.32 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.09 Other | | 0.1103 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923626 -515.3662 -515.3662 -151.22379 -50.622925 53.429307 -456.47774 -515.3662 0 923700 -515.36693 -515.36693 38.070176 24.931432 24.392055 64.88704 -515.36693 0 923800 -515.36694 -515.36694 -1.9742449 -3.8468137 -0.12474376 -1.9511772 -515.36694 0 923900 -515.36694 -515.36694 -1.3166578 -1.9719721 -0.34216077 -1.6358406 -515.36694 0 924000 -515.36694 -515.36694 4.7769174 2.6684538 6.2003194 5.4619791 -515.36694 0 924100 -515.36694 -515.36694 0.055755232 0.13388201 0.0097143885 0.0236693 -515.36694 0 924200 -515.36694 -515.36694 0.00061151203 0.00080623092 0.00062881895 0.00039948621 -515.36694 0 924237 -515.36694 -515.36694 3.3623983e-05 9.1848384e-05 -0.00021617546 0.00022519903 -515.36694 0 Loop time of 0.656763 on 1 procs for 611 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 = -515.366202371 -515.366941701 -515.366941701 Force two-norm initial, final = 0.387217 2.60258e-07 Force max component initial, final = 0.361573 1.78382e-07 Final line search alpha, max atom move = 1 1.78382e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55579 | 0.55579 | 0.55579 | 0.0 | 84.63 Neigh | 0.029132 | 0.029132 | 0.029132 | 0.0 | 4.44 Comm | 0.018164 | 0.018164 | 0.018164 | 0.0 | 2.77 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.09 Other | | 0.053 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924237 -515.2629 -515.2629 482.76135 -135.58241 40.39355 1543.4729 -515.2629 0 924300 -515.26994 -515.26994 72.730361 105.61779 85.240459 27.332835 -515.26994 0 924400 -515.27015 -515.27015 -1.9372462 4.2591894 -1.6405049 -8.4304232 -515.27015 0 924500 -515.27015 -515.27015 0.45734635 1.6537589 0.60323403 -0.88495392 -515.27015 0 924600 -515.27015 -515.27015 -0.015568932 -0.2754523 0.12828327 0.10046224 -515.27015 0 924700 -515.27015 -515.27015 -0.015067634 -0.01699577 0.0081520685 -0.0363592 -515.27015 0 924800 -515.27015 -515.27015 -0.015545838 0.011079186 -0.022720081 -0.034996618 -515.27015 0 924900 -515.27015 -515.27015 -0.02503978 -0.00015779256 -0.033751932 -0.041209617 -515.27015 0 925000 -515.27015 -515.27015 -0.0005932723 -0.00080555965 -9.0539456e-05 -0.00088371779 -515.27015 0 925002 -515.27015 -515.27015 -0.00028875867 -0.00040048475 -0.00044536508 -2.042619e-05 -515.27015 0 Loop time of 1.08653 on 1 procs for 765 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 = -515.262898361 -515.270153626 -515.270153626 Force two-norm initial, final = 1.29617 9.39329e-07 Force max component initial, final = 1.22242 3.52848e-07 Final line search alpha, max atom move = 1 3.52848e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91652 | 0.91652 | 0.91652 | 0.0 | 84.35 Neigh | 0.057843 | 0.057843 | 0.057843 | 0.0 | 5.32 Comm | 0.024476 | 0.024476 | 0.024476 | 0.0 | 2.25 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.07 Other | | 0.08679 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925002 -515.17903 -515.17903 417.56197 -146.92306 35.14681 1364.4621 -515.17903 0 925100 -515.18464 -515.18464 -6.4512342 -4.8284578 -14.854365 0.32912045 -515.18464 0 925200 -515.18467 -515.18467 -3.7380867 -1.0423619 -3.4372562 -6.7346419 -515.18467 0 925300 -515.18467 -515.18467 -0.14263512 -0.4892439 0.0049811205 0.056357404 -515.18467 0 925400 -515.18467 -515.18467 -0.0037573467 0.017004278 0.0091489313 -0.03742525 -515.18467 0 925410 -515.18467 -515.18467 -0.0033084718 -0.024278418 0.0078983528 0.0064546501 -515.18467 0 Loop time of 0.499571 on 1 procs for 408 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 = -515.179026763 -515.184673641 -515.184673641 Force two-norm initial, final = 1.14693 2.12618e-05 Force max component initial, final = 1.08104 1.92435e-05 Final line search alpha, max atom move = 1 1.92435e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41118 | 0.41118 | 0.41118 | 0.0 | 82.31 Neigh | 0.031654 | 0.031654 | 0.031654 | 0.0 | 6.34 Comm | 0.014626 | 0.014626 | 0.014626 | 0.0 | 2.93 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.0416 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 925410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925410 -515.10805 -515.10805 368.40105 -102.12977 39.24205 1168.0909 -515.10805 0 925500 -515.11218 -515.11218 -10.218012 -25.735916 4.814326 -9.7324459 -515.11218 0 925600 -515.11219 -515.11219 -2.5262237 -2.9119681 -3.7128266 -0.95387621 -515.11219 0 925700 -515.11219 -515.11219 -1.7687288 -2.059666 -0.055420654 -3.1910997 -515.11219 0 925800 -515.11219 -515.11219 -0.56801829 -0.70001729 -0.5229432 -0.48109437 -515.11219 0 925900 -515.11219 -515.11219 -0.16898976 -0.26626193 -0.02525098 -0.21545638 -515.11219 0 925961 -515.11219 -515.11219 0.086725798 0.11892465 0.037938955 0.10331379 -515.11219 0 Loop time of 0.624944 on 1 procs for 551 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.108045182 -515.112187965 -515.112187965 Force two-norm initial, final = 0.979744 0.000130232 Force max component initial, final = 0.925767 9.42869e-05 Final line search alpha, max atom move = 1 9.42869e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50935 | 0.50935 | 0.50935 | 0.0 | 81.50 Neigh | 0.041633 | 0.041633 | 0.041633 | 0.0 | 6.66 Comm | 0.019287 | 0.019287 | 0.019287 | 0.0 | 3.09 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.09 Other | | 0.05396 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 925961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925961 -515.05126 -515.05126 279.45615 -74.264173 -15.462295 928.09491 -515.05126 0 926000 -515.05378 -515.05378 35.97896 21.015733 -30.69632 117.61747 -515.05378 0 926100 -515.05392 -515.05392 -3.1163952 -8.1924879 3.5869588 -4.7436564 -515.05392 0 926200 -515.05392 -515.05392 -0.021305156 -0.21736271 -0.83665796 0.9901052 -515.05392 0 926300 -515.05392 -515.05392 0.40310884 0.18033109 0.77816137 0.25083407 -515.05392 0 926400 -515.05392 -515.05392 -0.20836639 0.56945505 -0.54779464 -0.64675957 -515.05392 0 926500 -515.05392 -515.05392 -0.0025154037 -0.0042566484 0.010309484 -0.013599046 -515.05392 0 926600 -515.05392 -515.05392 -0.00068194591 5.2550131e-06 -0.00097400022 -0.0010770925 -515.05392 0 926646 -515.05392 -515.05392 -9.9101128e-05 -9.9332942e-05 -0.00018865613 -9.3143092e-06 -515.05392 0 Loop time of 0.853947 on 1 procs for 685 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 = -515.051264216 -515.053919095 -515.053919095 Force two-norm initial, final = 0.777536 2.49653e-07 Force max component initial, final = 0.735777 1.496e-07 Final line search alpha, max atom move = 1 1.496e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71504 | 0.71504 | 0.71504 | 0.0 | 83.73 Neigh | 0.050763 | 0.050763 | 0.050763 | 0.0 | 5.94 Comm | 0.022268 | 0.022268 | 0.022268 | 0.0 | 2.61 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.08 Other | | 0.06504 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 926646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926646 -515.0095 -515.0095 224.35794 -5.2728238 -26.626475 704.9731 -515.0095 0 926700 -515.011 -515.011 -2.3175055 -2.030364 -5.1261486 0.20399612 -515.011 0 926800 -515.01105 -515.01105 -1.5007114 2.3346971 -2.4689664 -4.367865 -515.01105 0 926900 -515.01105 -515.01105 -0.0039969721 0.0053210989 0.0064109239 -0.023722939 -515.01105 0 927000 -515.01105 -515.01105 -0.035732138 -0.029208094 -0.045103522 -0.032884797 -515.01105 0 927048 -515.01105 -515.01105 5.0785252e-05 5.2116814e-05 0.00012215657 -2.191763e-05 -515.01105 0 Loop time of 0.429156 on 1 procs for 402 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.009502113 -515.011050029 -515.011050029 Force two-norm initial, final = 0.589071 6.9294e-07 Force max component initial, final = 0.559024 1.89609e-07 Final line search alpha, max atom move = 1 1.89609e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36523 | 0.36523 | 0.36523 | 0.0 | 85.10 Neigh | 0.014099 | 0.014099 | 0.014099 | 0.0 | 3.29 Comm | 0.012287 | 0.012287 | 0.012287 | 0.0 | 2.86 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.10 Other | | 0.03703 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 927048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927048 -514.98328 -514.98328 178.26078 67.595673 -19.482983 486.66964 -514.98328 0 927100 -514.98401 -514.98401 8.5902405 5.3994657 12.56287 7.8083861 -514.98401 0 927200 -514.98403 -514.98403 0.32328018 0.87509164 -0.27339501 0.36814391 -514.98403 0 927300 -514.98403 -514.98403 -0.0022436196 -0.00031353567 -0.0048784616 -0.0015388615 -514.98403 0 927400 -514.98403 -514.98403 0.00020650561 -0.00049099299 0.0003027031 0.00080780671 -514.98403 0 927500 -514.98403 -514.98403 5.4289842e-09 -1.9432497e-09 -1.2998456e-08 3.1228658e-08 -514.98403 0 927567 -514.98403 -514.98403 -2.0757673e-08 -6.2125716e-08 -1.355039e-08 1.3403086e-08 -514.98403 0 Loop time of 0.566224 on 1 procs for 519 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.983284407 -514.984027183 -514.984027183 Force two-norm initial, final = 0.41007 5.26401e-11 Force max component initial, final = 0.38599 4.92793e-11 Final line search alpha, max atom move = 1 4.92793e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47591 | 0.47591 | 0.47591 | 0.0 | 84.05 Neigh | 0.024912 | 0.024912 | 0.024912 | 0.0 | 4.40 Comm | 0.016325 | 0.016325 | 0.016325 | 0.0 | 2.88 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.09 Other | | 0.04845 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 927567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927567 -514.97076 -514.97076 52.640153 -41.981569 -15.339595 215.24162 -514.97076 0 927600 -514.9709 -514.9709 -0.57132066 1.0844768 -10.803809 8.0053698 -514.9709 0 927700 -514.97091 -514.97091 0.014553826 1.7473356 1.0956005 -2.7992746 -514.97091 0 927800 -514.97091 -514.97091 -0.29292748 -0.20966996 -0.24976233 -0.41935015 -514.97091 0 927900 -514.97091 -514.97091 -0.015835469 -0.016033643 -0.039815138 0.0083423728 -514.97091 0 928000 -514.97091 -514.97091 4.967709e-06 6.1495832e-05 -5.0363011e-05 3.7703055e-06 -514.97091 0 928100 -514.97091 -514.97091 2.1033676e-08 -7.8790797e-07 1.1296285e-06 -2.7861953e-07 -514.97091 0 928136 -514.97091 -514.97091 -3.1077372e-09 -2.6423572e-08 2.82827e-08 -1.118234e-08 -514.97091 0 Loop time of 0.616312 on 1 procs for 569 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.970763033 -514.970913753 -514.970913753 Force two-norm initial, final = 0.183418 4.76322e-11 Force max component initial, final = 0.170738 2.24362e-11 Final line search alpha, max atom move = 1 2.24362e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52799 | 0.52799 | 0.52799 | 0.0 | 85.67 Neigh | 0.016347 | 0.016347 | 0.016347 | 0.0 | 2.65 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 2.78 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.10 Other | | 0.05408 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 928136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928136 -514.97043 -514.97043 -0.4909407 7.5592019 -10.545061 1.5130365 -514.97043 0 928182 -514.97043 -514.97043 0.011678652 0.0092717661 0.030659748 -0.0048955583 -514.97043 0 Loop time of 0.043781 on 1 procs for 46 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.970432105 -514.970432186 -514.970432186 Force two-norm initial, final = 0.0104359 3.56672e-05 Force max component initial, final = 0.0083652 2.43219e-05 Final line search alpha, max atom move = 1 2.43219e-05 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038786 | 0.038786 | 0.038786 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001132 | 0.001132 | 0.001132 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.11 Other | | 0.003816 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 928182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928182 -514.98246 -514.98246 -52.012765 56.540899 -5.5361246 -207.04307 -514.98246 0 928200 -514.98258 -514.98258 -5.0891602 -4.3207166 -1.1130125 -9.8337516 -514.98258 0 928300 -514.9826 -514.9826 -3.0030953 -1.8245052 -2.9014427 -4.2833381 -514.9826 0 928400 -514.9826 -514.9826 -0.087661175 -0.076540962 -0.099737878 -0.086704686 -514.9826 0 928500 -514.9826 -514.9826 -0.014677881 -0.0211075 -0.0072049807 -0.015721163 -514.9826 0 928600 -514.9826 -514.9826 -0.0018126058 -0.0013736387 -0.0022819032 -0.0017822756 -514.9826 0 928700 -514.9826 -514.9826 -1.7934553e-08 -9.3410769e-08 4.8640387e-08 -9.0332774e-09 -514.9826 0 928800 -514.9826 -514.9826 -8.8714373e-09 -1.0437091e-08 -1.0210703e-08 -5.9665186e-09 -514.9826 0 Loop time of 0.693319 on 1 procs for 618 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.982462633 -514.982601559 -514.982601559 Force two-norm initial, final = 0.178441 1.44511e-11 Force max component initial, final = 0.164243 8.27894e-12 Final line search alpha, max atom move = 1 8.27894e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59778 | 0.59778 | 0.59778 | 0.0 | 86.22 Neigh | 0.01264 | 0.01264 | 0.01264 | 0.0 | 1.82 Comm | 0.018894 | 0.018894 | 0.018894 | 0.0 | 2.73 Output | 0.002032 | 0.002032 | 0.002032 | 0.0 | 0.29 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.09 Other | | 0.06133 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 928800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928800 -515.0079 -515.0079 -164.18061 -36.905836 -0.73081777 -454.90517 -515.0079 0 928900 -515.00858 -515.00858 -1.8054409 -1.9649164 0.42691146 -3.8783177 -515.00858 0 929000 -515.00859 -515.00859 -1.0433611 -0.79489689 -2.2701495 -0.065036793 -515.00859 0 929100 -515.00859 -515.00859 -0.11688134 -0.65448439 0.39523093 -0.091390565 -515.00859 0 929192 -515.00859 -515.00859 0.017186998 0.023288711 0.052821372 -0.02454909 -515.00859 0 Loop time of 0.408616 on 1 procs for 392 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.007900112 -515.00858539 -515.00858539 Force two-norm initial, final = 0.380611 6.79624e-05 Force max component initial, final = 0.360849 4.18936e-05 Final line search alpha, max atom move = 1 4.18936e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34858 | 0.34858 | 0.34858 | 0.0 | 85.31 Neigh | 0.014282 | 0.014282 | 0.014282 | 0.0 | 3.50 Comm | 0.011372 | 0.011372 | 0.011372 | 0.0 | 2.78 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.09 Other | | 0.03393 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 929192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929192 -515.04905 -515.04905 -211.69992 11.043421 7.2798443 -653.42302 -515.04905 0 929200 -515.05005 -515.05005 40.642721 124.53343 129.47568 -132.08095 -515.05005 0 929300 -515.05049 -515.05049 -1.4042299 -6.3026237 2.1051823 -0.015248171 -515.05049 0 929400 -515.05049 -515.05049 1.0650287 1.0480593 0.66559735 1.4814295 -515.05049 0 929500 -515.05049 -515.05049 0.52256055 -0.38705688 0.53302382 1.4217147 -515.05049 0 929600 -515.05049 -515.05049 -0.23898578 -0.043438575 -0.12501481 -0.54850396 -515.05049 0 929627 -515.05049 -515.05049 0.05544654 0.16315616 0.037116403 -0.033932942 -515.05049 0 Loop time of 0.519221 on 1 procs for 435 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.049047857 -515.050494878 -515.050494878 Force two-norm initial, final = 0.545692 0.000165007 Force max component initial, final = 0.518248 0.000129378 Final line search alpha, max atom move = 1 0.000129378 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42201 | 0.42201 | 0.42201 | 0.0 | 81.28 Neigh | 0.036546 | 0.036546 | 0.036546 | 0.0 | 7.04 Comm | 0.01564 | 0.01564 | 0.01564 | 0.0 | 3.01 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.10 Other | | 0.04444 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 929627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929627 -515.1055 -515.1055 -261.86007 72.336117 -12.23653 -845.67979 -515.1055 0 929700 -515.10789 -515.10789 8.5438437 -5.2131517 22.612535 8.2321481 -515.10789 0 929800 -515.10796 -515.10796 3.4157019 5.7623569 1.982462 2.5022869 -515.10796 0 929900 -515.10796 -515.10796 1.1641088 3.1795531 -1.333201 1.6459742 -515.10796 0 930000 -515.10796 -515.10796 0.94834628 0.91899437 1.0387418 0.88730271 -515.10796 0 930100 -515.10796 -515.10796 0.0031130836 -7.4864387e-05 0.016999719 -0.0075856042 -515.10796 0 930200 -515.10796 -515.10796 0.00089792058 -0.00045386141 0.0029348625 0.00021276062 -515.10796 0 930300 -515.10796 -515.10796 8.8252863e-06 5.661965e-05 0.0001072516 -0.00013739539 -515.10796 0 930400 -515.10796 -515.10796 1.1654735e-06 1.1738513e-06 1.1177087e-06 1.2048604e-06 -515.10796 0 930467 -515.10796 -515.10796 6.3658143e-09 -9.4533299e-09 -3.7916162e-08 6.6466935e-08 -515.10796 0 Loop time of 0.927738 on 1 procs for 840 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.105496245 -515.107958948 -515.107958948 Force two-norm initial, final = 0.709021 6.19243e-11 Force max component initial, final = 0.670603 5.27086e-11 Final line search alpha, max atom move = 1 5.27086e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77835 | 0.77835 | 0.77835 | 0.0 | 83.90 Neigh | 0.042379 | 0.042379 | 0.042379 | 0.0 | 4.57 Comm | 0.026607 | 0.026607 | 0.026607 | 0.0 | 2.87 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.10 Other | | 0.07934 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 930467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930467 -515.17605 -515.17605 -331.33379 101.83469 -57.37502 -1038.461 -515.17605 0 930500 -515.17942 -515.17942 41.125965 48.678386 30.682313 44.017196 -515.17942 0 930600 -515.17985 -515.17985 -6.3665415 -9.759923 -4.2113461 -5.1283554 -515.17985 0 930700 -515.17985 -515.17985 0.33639957 0.16409308 -0.086785721 0.93189134 -515.17985 0 930800 -515.17985 -515.17985 0.12893251 0.52465928 0.35965591 -0.49751766 -515.17985 0 930900 -515.17985 -515.17985 0.0040650874 0.0048821369 0.004016106 0.0032970192 -515.17985 0 930919 -515.17985 -515.17985 -0.0026986707 0.0037180375 0.0018809184 -0.013694968 -515.17985 0 Loop time of 0.867517 on 1 procs for 452 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 = -515.176053557 -515.179847148 -515.179847148 Force two-norm initial, final = 0.873229 1.13834e-05 Force max component initial, final = 0.82328 1.08577e-05 Final line search alpha, max atom move = 1 1.08577e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72894 | 0.72894 | 0.72894 | 0.0 | 84.03 Neigh | 0.046475 | 0.046475 | 0.046475 | 0.0 | 5.36 Comm | 0.032107 | 0.032107 | 0.032107 | 0.0 | 3.70 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.06 Other | | 0.0594 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 930919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930919 -515.25983 -515.25983 -366.42362 144.72174 -53.181266 -1190.8113 -515.25983 0 931000 -515.26482 -515.26482 10.838839 -39.839685 -18.992297 91.348501 -515.26482 0 931100 -515.26494 -515.26494 -0.87618365 -1.4563547 0.16045904 -1.3326553 -515.26494 0 931200 -515.26494 -515.26494 0.12424746 0.3061023 0.019865631 0.046774436 -515.26494 0 931300 -515.26494 -515.26494 0.062428761 -0.082216193 0.054938367 0.21456411 -515.26494 0 931400 -515.26494 -515.26494 0.0044298207 0.005776649 0.0029924713 0.0045203419 -515.26494 0 931500 -515.26494 -515.26494 2.4403071e-05 1.3876051e-05 4.5136521e-05 1.419664e-05 -515.26494 0 931570 -515.26494 -515.26494 2.5106255e-07 3.3057514e-07 1.8778365e-07 2.3482888e-07 -515.26494 0 Loop time of 1.02269 on 1 procs for 651 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 = -515.259825696 -515.264938763 -515.264938763 Force two-norm initial, final = 1.00411 4.16418e-10 Force max component initial, final = 0.943784 2.61888e-10 Final line search alpha, max atom move = 1 2.61888e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83765 | 0.83765 | 0.83765 | 0.0 | 81.91 Neigh | 0.092996 | 0.092996 | 0.092996 | 0.0 | 9.09 Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 1.99 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.06 Other | | 0.071 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 128 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931570 -515.35504 -515.35504 -423.19515 151.35283 -48.819749 -1372.1185 -515.35504 0 931600 -515.36102 -515.36102 -66.888272 -205.56174 251.40065 -246.50373 -515.36102 0 931700 -515.36155 -515.36155 3.250504 9.5906495 3.9679683 -3.8071057 -515.36155 0 931800 -515.36155 -515.36155 0.20138976 0.26263725 0.13099151 0.21054053 -515.36155 0 931900 -515.36155 -515.36155 -0.013816865 -0.018459742 0.0030613159 -0.026052167 -515.36155 0 932000 -515.36155 -515.36155 8.6371991e-05 2.9531359e-05 -1.4488116e-05 0.00024407273 -515.36155 0 932100 -515.36155 -515.36155 3.0366802e-07 6.5496242e-06 -1.5692441e-05 1.0053821e-05 -515.36155 0 932200 -515.36155 -515.36155 -5.1868574e-09 -1.2634205e-09 2.757981e-09 -1.7055133e-08 -515.36155 0 932205 -515.36155 -515.36155 1.2042327e-08 1.1458372e-07 2.0511326e-08 -9.8968063e-08 -515.36155 0 Loop time of 1.06092 on 1 procs for 635 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 = -515.355039029 -515.361550486 -515.361550486 Force two-norm initial, final = 1.15284 1.22377e-10 Force max component initial, final = 1.08713 9.07408e-11 Final line search alpha, max atom move = 1 9.07408e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8279 | 0.8279 | 0.8279 | 0.0 | 78.04 Neigh | 0.074671 | 0.074671 | 0.074671 | 0.0 | 7.04 Comm | 0.027365 | 0.027365 | 0.027365 | 0.0 | 2.58 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.05 Other | | 0.1303 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 932205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932205 -515.4606 -515.4606 -537.53808 38.722053 -71.81633 -1579.52 -515.4606 0 932300 -515.46906 -515.46906 -7.369943 -5.8337621 -3.5721548 -12.703912 -515.46906 0 932400 -515.46913 -515.46913 -1.3433515 -0.091266446 -1.7897539 -2.1490341 -515.46913 0 932500 -515.46913 -515.46913 -1.5642724 -2.387039 -1.8995288 -0.40624934 -515.46913 0 932600 -515.46913 -515.46913 0.021227018 0.29820392 -0.30535761 0.070834751 -515.46913 0 932700 -515.46913 -515.46913 -0.0023723948 0.015800417 -0.010564678 -0.012352923 -515.46913 0 932800 -515.46913 -515.46913 -2.7372829e-05 -6.2510603e-05 -2.1909143e-05 2.3012595e-06 -515.46913 0 932855 -515.46913 -515.46913 4.7776678e-05 2.258262e-05 6.9004993e-05 5.1742422e-05 -515.46913 0 Loop time of 0.791835 on 1 procs for 650 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 = -515.460599717 -515.469127255 -515.469127255 Force two-norm initial, final = 1.31674 7.26504e-08 Force max component initial, final = 1.251 5.463e-08 Final line search alpha, max atom move = 1 5.463e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65839 | 0.65839 | 0.65839 | 0.0 | 83.15 Neigh | 0.04188 | 0.04188 | 0.04188 | 0.0 | 5.29 Comm | 0.039153 | 0.039153 | 0.039153 | 0.0 | 4.94 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.08 Other | | 0.05171 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932855 -515.576 -515.576 -634.53008 -0.79473525 -44.913738 -1857.8818 -515.576 0 932900 -515.58571 -515.58571 -77.402542 -134.1409 -26.460158 -71.606573 -515.58571 0 933000 -515.58643 -515.58643 7.1173159 1.3648292 7.0521341 12.934985 -515.58643 0 933100 -515.58644 -515.58644 0.74797337 0.55120919 -0.18203199 1.8747429 -515.58644 0 933200 -515.58644 -515.58644 0.079903468 0.21877455 -0.07886188 0.099797735 -515.58644 0 933300 -515.58644 -515.58644 0.011754765 0.06096693 -0.01895772 -0.0067449155 -515.58644 0 933400 -515.58644 -515.58644 6.429576e-05 3.385232e-05 -3.9130527e-05 0.00019816549 -515.58644 0 933500 -515.58644 -515.58644 5.0650709e-06 -2.5715566e-05 2.9181374e-05 1.1729405e-05 -515.58644 0 933600 -515.58644 -515.58644 -7.3597226e-08 7.3127836e-07 -3.294234e-07 -6.2264663e-07 -515.58644 0 933642 -515.58644 -515.58644 -5.2776446e-09 -2.9303234e-09 9.4210529e-09 -2.2323663e-08 -515.58644 0 Loop time of 1.15489 on 1 procs for 787 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 = -515.576000455 -515.586442946 -515.586442946 Force two-norm initial, final = 1.53449 2.78418e-11 Force max component initial, final = 1.47081 1.7675e-11 Final line search alpha, max atom move = 1 1.7675e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95381 | 0.95381 | 0.95381 | 0.0 | 82.59 Neigh | 0.063929 | 0.063929 | 0.063929 | 0.0 | 5.54 Comm | 0.034118 | 0.034118 | 0.034118 | 0.0 | 2.95 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.07 Other | | 0.102 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 933642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933642 -515.69587 -515.69587 -590.37885 4.2559088 -5.0553095 -1770.3372 -515.69587 0 933700 -515.70524 -515.70524 21.661637 15.661215 24.442951 24.880744 -515.70524 0 933800 -515.7055 -515.7055 1.8032061 1.3804788 1.5140432 2.5150963 -515.7055 0 933900 -515.7055 -515.7055 -1.4068676 -0.54438269 -2.4503893 -1.2258308 -515.7055 0 934000 -515.7055 -515.7055 -0.014954909 -0.031230506 0.14642735 -0.16006157 -515.7055 0 934100 -515.7055 -515.7055 -0.00013542077 -0.0038536171 0.0044522909 -0.0010049361 -515.7055 0 934200 -515.7055 -515.7055 4.1488845e-06 -1.0776148e-05 1.1456275e-05 1.1766526e-05 -515.7055 0 934300 -515.7055 -515.7055 -7.0917158e-06 -1.0506311e-05 2.8021569e-06 -1.3570993e-05 -515.7055 0 934400 -515.7055 -515.7055 -5.2175283e-08 -9.0607863e-08 -3.7277079e-08 -2.8640906e-08 -515.7055 0 934439 -515.7055 -515.7055 3.0225898e-08 2.3271248e-08 2.2999901e-08 4.4406544e-08 -515.7055 0 Loop time of 0.964854 on 1 procs for 797 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 = -515.695872098 -515.70549959 -515.70549959 Force two-norm initial, final = 1.4647 4.51077e-11 Force max component initial, final = 1.40082 3.51432e-11 Final line search alpha, max atom move = 1 3.51432e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79984 | 0.79984 | 0.79984 | 0.0 | 82.90 Neigh | 0.041852 | 0.041852 | 0.041852 | 0.0 | 4.34 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 3.74 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.08 Other | | 0.08614 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934439 -515.80722 -515.80722 -527.81887 -29.442728 19.677123 -1573.691 -515.80722 0 934500 -515.81471 -515.81471 -14.661522 -4.5930305 -27.005346 -12.386189 -515.81471 0 934600 -515.81491 -515.81491 7.3522848 9.4774451 3.9643718 8.6150376 -515.81491 0 934700 -515.81492 -515.81492 1.8052426 3.7024756 4.106889 -2.3936369 -515.81492 0 934800 -515.81492 -515.81492 1.5544399 7.3551423 -7.1679967 4.4761741 -515.81492 0 934900 -515.81492 -515.81492 -0.061872079 -0.1257297 0.50226374 -0.56215028 -515.81492 0 935000 -515.81492 -515.81492 -0.15082427 0.20775676 -0.39828031 -0.26194925 -515.81492 0 935100 -515.81492 -515.81492 -0.019899726 -0.012886058 0.052897404 -0.099710522 -515.81492 0 935200 -515.81492 -515.81492 0.016407044 0.017230496 0.015141178 0.016849459 -515.81492 0 935300 -515.81492 -515.81492 -2.0608037e-07 2.0887908e-06 1.6756825e-06 -4.3827144e-06 -515.81492 0 935385 -515.81492 -515.81492 -7.32345e-09 -1.1948451e-08 1.1036598e-09 -1.1125559e-08 -515.81492 0 Loop time of 1.00083 on 1 procs for 946 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807216486 -515.81492183 -515.81492183 Force two-norm initial, final = 1.30434 1.81482e-11 Force max component initial, final = 1.24468 9.44551e-12 Final line search alpha, max atom move = 1 9.44551e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83482 | 0.83482 | 0.83482 | 0.0 | 83.41 Neigh | 0.044916 | 0.044916 | 0.044916 | 0.0 | 4.49 Comm | 0.027811 | 0.027811 | 0.027811 | 0.0 | 2.78 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.09 Other | | 0.09222 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935385 -515.89746 -515.89746 -422.79728 -92.709161 66.577486 -1242.2602 -515.89746 0 935400 -515.90147 -515.90147 -122.53329 -91.726657 -100.57222 -175.301 -515.90147 0 935500 -515.9022 -515.9022 12.466216 2.5758777 27.267373 7.5553974 -515.9022 0 935600 -515.90223 -515.90223 -1.0658924 3.6290961 0.96651608 -7.7932893 -515.90223 0 935700 -515.90224 -515.90224 0.12959538 0.43599992 0.096034204 -0.14324798 -515.90224 0 935800 -515.90224 -515.90224 0.12588845 -0.34161938 0.34769444 0.37159031 -515.90224 0 935900 -515.90224 -515.90224 -0.0014584713 0.073317622 0.034913634 -0.11260667 -515.90224 0 936000 -515.90224 -515.90224 -0.0089308425 -0.0016612519 -0.011335034 -0.013796241 -515.90224 0 936100 -515.90224 -515.90224 0.015246098 0.012218429 0.018270307 0.015249557 -515.90224 0 936200 -515.90224 -515.90224 -8.3741716e-08 -1.8054611e-07 2.860237e-07 -3.5670274e-07 -515.90224 0 936300 -515.90224 -515.90224 -7.6291886e-09 -8.9472581e-09 -1.9879091e-08 5.9387832e-09 -515.90224 0 936343 -515.90224 -515.90224 5.2690761e-08 3.1928454e-09 1.9735434e-08 1.35144e-07 -515.90224 0 Loop time of 1.01023 on 1 procs for 958 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897461062 -515.902236549 -515.902236549 Force two-norm initial, final = 1.03439 1.11187e-10 Force max component initial, final = 0.982176 1.06863e-10 Final line search alpha, max atom move = 1 1.06863e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84757 | 0.84757 | 0.84757 | 0.0 | 83.90 Neigh | 0.048644 | 0.048644 | 0.048644 | 0.0 | 4.82 Comm | 0.029893 | 0.029893 | 0.029893 | 0.0 | 2.96 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.09 Other | | 0.08298 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 936343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936343 -515.95504 -515.95504 -327.55089 -249.8938 83.990344 -816.74923 -515.95504 0 936400 -515.957 -515.957 18.213808 14.51052 17.658819 22.472085 -515.957 0 936500 -515.95707 -515.95707 2.2395758 3.0177387 2.6774711 1.0235177 -515.95707 0 936600 -515.95707 -515.95707 -0.07328535 0.039718492 -0.39379957 0.13422502 -515.95707 0 936700 -515.95707 -515.95707 0.075670609 0.069238452 0.068392324 0.089381052 -515.95707 0 936800 -515.95707 -515.95707 0.00042764885 0.00034284846 -0.00091888124 0.0018589793 -515.95707 0 936807 -515.95707 -515.95707 -0.0041973857 -0.00079608537 -0.0059954404 -0.0058006314 -515.95707 0 Loop time of 0.55686 on 1 procs for 464 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.955038708 -515.957068962 -515.957068962 Force two-norm initial, final = 0.708963 8.46412e-06 Force max component initial, final = 0.645569 4.73757e-06 Final line search alpha, max atom move = 1 4.73757e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45563 | 0.45563 | 0.45563 | 0.0 | 81.82 Neigh | 0.040167 | 0.040167 | 0.040167 | 0.0 | 7.21 Comm | 0.016657 | 0.016657 | 0.016657 | 0.0 | 2.99 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.09 Other | | 0.04383 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936807 -515.97374 -515.97374 -143.73727 -317.70607 169.95179 -283.45752 -515.97374 0 936900 -515.97398 -515.97398 -0.92725439 -1.1845843 -1.314294 -0.28288493 -515.97398 0 937000 -515.97398 -515.97398 -0.09858376 -0.93163559 0.15882126 0.47706304 -515.97398 0 937100 -515.97398 -515.97398 -0.0051406356 -0.13486461 0.038336665 0.081106043 -515.97398 0 937200 -515.97398 -515.97398 -0.021085057 -0.00048860262 -0.041697191 -0.021069376 -515.97398 0 937257 -515.97398 -515.97398 -2.9628703e-05 -3.7046965e-05 -5.838795e-06 -4.600035e-05 -515.97398 0 Loop time of 0.478223 on 1 procs for 450 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.973739312 -515.973983434 -515.973983434 Force two-norm initial, final = 0.36871 4.29304e-07 Force max component initial, final = 0.251067 1.07651e-07 Final line search alpha, max atom move = 1 1.07651e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40592 | 0.40592 | 0.40592 | 0.0 | 84.88 Neigh | 0.01847 | 0.01847 | 0.01847 | 0.0 | 3.86 Comm | 0.013456 | 0.013456 | 0.013456 | 0.0 | 2.81 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.09 Other | | 0.03986 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 937257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937257 -515.95349 -515.95349 38.90463 -367.09376 241.70937 242.09829 -515.95349 0 937300 -515.95372 -515.95372 -12.544527 4.2270973 -8.6296631 -33.231017 -515.95372 0 937400 -515.95373 -515.95373 0.2884657 -0.041019922 2.2093175 -1.3029005 -515.95373 0 937500 -515.95373 -515.95373 -0.23874858 -0.30782465 -0.22190615 -0.18651495 -515.95373 0 937600 -515.95373 -515.95373 -0.026855818 -0.025546407 -0.055549541 0.00052849379 -515.95373 0 937700 -515.95373 -515.95373 -9.1605315e-05 -8.9006093e-05 -0.0001024558 -8.335405e-05 -515.95373 0 937701 -515.95373 -515.95373 2.6906363e-06 -2.0778686e-05 -2.6832943e-05 5.5683537e-05 -515.95373 0 Loop time of 0.483805 on 1 procs for 444 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 = -515.953489867 -515.953728052 -515.953728052 Force two-norm initial, final = 0.402427 5.54071e-08 Force max component initial, final = 0.290071 4.39975e-08 Final line search alpha, max atom move = 1 4.39975e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41934 | 0.41934 | 0.41934 | 0.0 | 86.68 Neigh | 0.012489 | 0.012489 | 0.012489 | 0.0 | 2.58 Comm | 0.012744 | 0.012744 | 0.012744 | 0.0 | 2.63 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.09 Other | | 0.0387 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 937701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937701 -515.90241 -515.90241 193.82207 -384.10546 286.91951 678.65217 -515.90241 0 937800 -515.90385 -515.90385 3.3667438 3.3968082 4.0978008 2.6056224 -515.90385 0 937900 -515.90386 -515.90386 -0.17150502 -0.55760474 -0.19071575 0.23380543 -515.90386 0 938000 -515.90386 -515.90386 0.019710238 0.061269913 -0.21246577 0.21032657 -515.90386 0 938100 -515.90386 -515.90386 0.00038818596 -3.5850534e-05 0.00087878192 0.0003216265 -515.90386 0 938200 -515.90386 -515.90386 3.0036802e-09 4.7884599e-09 3.8923743e-09 3.3020622e-10 -515.90386 0 938230 -515.90386 -515.90386 1.5778305e-08 1.6653828e-08 1.3210251e-08 1.7470836e-08 -515.90386 0 Loop time of 0.5278 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.90240764 -515.903855928 -515.903855928 Force two-norm initial, final = 0.681392 2.95241e-11 Force max component initial, final = 0.536272 1.38042e-11 Final line search alpha, max atom move = 1 1.38042e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44565 | 0.44565 | 0.44565 | 0.0 | 84.44 Neigh | 0.023946 | 0.023946 | 0.023946 | 0.0 | 4.54 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 2.85 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.09 Other | | 0.04259 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938230 -515.83265 -515.83265 306.44051 -361.25873 303.52074 977.05954 -515.83265 0 938300 -515.83544 -515.83544 -5.2772712 3.7001882 -9.8440621 -9.6879398 -515.83544 0 938400 -515.83548 -515.83548 -1.392404 -12.35101 5.644796 2.5290019 -515.83548 0 938500 -515.83548 -515.83548 0.40044287 0.42151225 0.51618166 0.26363471 -515.83548 0 938600 -515.83548 -515.83548 0.09354479 0.1073754 0.14030994 0.032949033 -515.83548 0 938700 -515.83548 -515.83548 -5.7166272e-05 -0.0002343051 -0.00031534968 0.00037815596 -515.83548 0 938709 -515.83548 -515.83548 0.00011305644 -0.0043411313 -0.00054617191 0.0052264725 -515.83548 0 Loop time of 0.490409 on 1 procs for 479 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832653754 -515.835479913 -515.835479913 Force two-norm initial, final = 0.89529 5.40611e-06 Force max component initial, final = 0.772168 4.13004e-06 Final line search alpha, max atom move = 1 4.13004e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40701 | 0.40701 | 0.40701 | 0.0 | 82.99 Neigh | 0.029674 | 0.029674 | 0.029674 | 0.0 | 6.05 Comm | 0.014058 | 0.014058 | 0.014058 | 0.0 | 2.87 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.08 Other | | 0.03916 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938709 -515.75627 -515.75627 375.00068 -299.91959 296.13722 1128.7844 -515.75627 0 938800 -515.75989 -515.75989 -7.1016694 -21.340312 22.187263 -22.151959 -515.75989 0 938900 -515.75991 -515.75991 0.96993266 1.0462705 0.46099848 1.402529 -515.75991 0 939000 -515.75991 -515.75991 -0.023422807 0.1033107 0.0023504812 -0.1759296 -515.75991 0 939100 -515.75991 -515.75991 -0.0081441673 -0.014786749 -0.0040439494 -0.0056018034 -515.75991 0 939200 -515.75991 -515.75991 -1.467137e-06 8.6210959e-05 -8.8953707e-05 -1.6586625e-06 -515.75991 0 939300 -515.75991 -515.75991 -9.4674312e-08 2.7328444e-07 -5.9675416e-07 3.9446784e-08 -515.75991 0 939313 -515.75991 -515.75991 -1.9852242e-08 2.000001e-07 5.4141641e-08 -3.1369846e-07 -515.75991 0 Loop time of 0.613788 on 1 procs for 604 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.756270531 -515.7599092 -515.7599092 Force two-norm initial, final = 0.996258 3.00105e-10 Force max component initial, final = 0.892248 2.47939e-10 Final line search alpha, max atom move = 1 2.47939e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51587 | 0.51587 | 0.51587 | 0.0 | 84.05 Neigh | 0.029906 | 0.029906 | 0.029906 | 0.0 | 4.87 Comm | 0.017552 | 0.017552 | 0.017552 | 0.0 | 2.86 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.04977 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 939313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939313 -515.68295 -515.68295 407.20967 -205.47842 272.46406 1154.6434 -515.68295 0 939400 -515.68664 -515.68664 -16.987439 -0.72172632 -24.791245 -25.449345 -515.68664 0 939500 -515.68666 -515.68666 0.64684442 0.48291826 3.4365499 -1.9789349 -515.68666 0 939600 -515.68666 -515.68666 -0.53224685 0.81749401 -1.5356068 -0.87862778 -515.68666 0 939700 -515.68666 -515.68666 -0.096792322 -0.079217668 -0.094042816 -0.11711648 -515.68666 0 939770 -515.68666 -515.68666 -0.034435445 -0.063821128 -0.002476126 -0.037009081 -515.68666 0 Loop time of 0.501147 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682949977 -515.686658222 -515.686658222 Force two-norm initial, final = 0.996048 6.9968e-05 Force max component initial, final = 0.912906 5.04787e-05 Final line search alpha, max atom move = 1 5.04787e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39949 | 0.39949 | 0.39949 | 0.0 | 79.72 Neigh | 0.045527 | 0.045527 | 0.045527 | 0.0 | 9.08 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 3.14 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.09 Other | | 0.03988 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 939770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939770 -515.61969 -515.61969 414.88896 -82.680082 240.07722 1087.2697 -515.61969 0 939800 -515.62259 -515.62259 2.4141497 -36.891464 -12.403343 56.537256 -515.62259 0 939900 -515.6229 -515.6229 -2.526465 2.7927346 -4.9967352 -5.3753943 -515.6229 0 940000 -515.6229 -515.6229 0.5912169 -0.72550188 1.3790678 1.1200848 -515.6229 0 940100 -515.6229 -515.6229 0.29596654 -0.16138309 0.18065157 0.86863113 -515.6229 0 940200 -515.6229 -515.6229 -0.018410881 -0.080788286 -0.0016705604 0.027226203 -515.6229 0 940274 -515.6229 -515.6229 -0.00092338708 -0.0026003463 -0.00047132755 0.0003015126 -515.6229 0 Loop time of 0.532349 on 1 procs for 504 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619686667 -515.622903617 -515.622903617 Force two-norm initial, final = 0.923159 2.69724e-06 Force max component initial, final = 0.859866 2.05716e-06 Final line search alpha, max atom move = 1 2.05716e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43838 | 0.43838 | 0.43838 | 0.0 | 82.35 Neigh | 0.033722 | 0.033722 | 0.033722 | 0.0 | 6.33 Comm | 0.015832 | 0.015832 | 0.015832 | 0.0 | 2.97 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.09 Other | | 0.04385 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 940274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940274 -515.56963 -515.56963 316.44123 -127.9237 173.12615 904.12124 -515.56963 0 940300 -515.57158 -515.57158 -191.70407 -187.90048 -119.04873 -268.16299 -515.57158 0 940400 -515.57178 -515.57178 0.76052076 -11.005048 5.0694452 8.2171647 -515.57178 0 940500 -515.57178 -515.57178 -1.4834297 1.4844661 -3.6362719 -2.2984832 -515.57178 0 940600 -515.57178 -515.57178 -0.20478466 0.16839624 -0.39949146 -0.38325875 -515.57178 0 940695 -515.57178 -515.57178 0.016829462 0.038464908 0.044744963 -0.032721484 -515.57178 0 Loop time of 0.462238 on 1 procs for 421 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.569625778 -515.571779485 -515.571779485 Force two-norm initial, final = 0.766229 7.24474e-05 Force max component initial, final = 0.71522 3.54036e-05 Final line search alpha, max atom move = 1 3.54036e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38113 | 0.38113 | 0.38113 | 0.0 | 82.45 Neigh | 0.028959 | 0.028959 | 0.028959 | 0.0 | 6.27 Comm | 0.013504 | 0.013504 | 0.013504 | 0.0 | 2.92 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.09 Other | | 0.03814 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 940695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940695 -515.53329 -515.53329 282.77687 -15.92674 131.90011 732.35725 -515.53329 0 940700 -515.53413 -515.53413 -266.89499 -244.13017 -267.3754 -289.1794 -515.53413 0 940800 -515.53464 -515.53464 -1.5678277 4.0221038 -9.9316742 1.2060875 -515.53464 0 940900 -515.53464 -515.53464 -0.81707975 -2.135662 -0.96231856 0.64674131 -515.53464 0 941000 -515.53464 -515.53464 -0.25623234 0.91357782 -0.016616884 -1.665658 -515.53464 0 941100 -515.53464 -515.53464 -0.064232897 -0.03212032 -0.10676229 -0.05381608 -515.53464 0 941150 -515.53464 -515.53464 -0.0012530585 0.0049361455 -0.0040117059 -0.004683615 -515.53464 0 Loop time of 0.469319 on 1 procs for 455 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.533291602 -515.534644602 -515.534644602 Force two-norm initial, final = 0.611877 9.89238e-06 Force max component initial, final = 0.579468 3.90646e-06 Final line search alpha, max atom move = 1 3.90646e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38968 | 0.38968 | 0.38968 | 0.0 | 83.03 Neigh | 0.027754 | 0.027754 | 0.027754 | 0.0 | 5.91 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 2.87 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.09 Other | | 0.03789 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941150 -515.51224 -515.51224 200.11893 -2.4770094 87.421536 515.41225 -515.51224 0 941200 -515.51282 -515.51282 8.0202806 -3.6653578 44.94916 -17.222961 -515.51282 0 941300 -515.51284 -515.51284 1.3116593 0.97150703 -1.0118661 3.975337 -515.51284 0 941400 -515.51284 -515.51284 -0.03873671 -0.029771972 -0.06069172 -0.025746439 -515.51284 0 941446 -515.51284 -515.51284 -0.18151094 -0.20433136 -0.22789541 -0.11230605 -515.51284 0 Loop time of 0.333854 on 1 procs for 296 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.512241435 -515.51284479 -515.51284479 Force two-norm initial, final = 0.426835 0.000268469 Force max component initial, final = 0.407892 0.000180381 Final line search alpha, max atom move = 1 0.000180381 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27357 | 0.27357 | 0.27357 | 0.0 | 81.94 Neigh | 0.022368 | 0.022368 | 0.022368 | 0.0 | 6.70 Comm | 0.0098946 | 0.0098946 | 0.0098946 | 0.0 | 2.96 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.09 Other | | 0.02765 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 941446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941446 -515.50446 -515.50446 90.542583 -17.775254 34.834808 254.5682 -515.50446 0 941500 -515.50458 -515.50458 -2.37033 -1.8430425 0.48410401 -5.7520515 -515.50458 0 941600 -515.50458 -515.50458 0.045416813 -0.19095504 0.061440959 0.26576452 -515.50458 0 941700 -515.50458 -515.50458 0.21833665 0.020825162 0.34732169 0.2868631 -515.50458 0 941800 -515.50458 -515.50458 0.00075238065 0.0018123253 -0.00086666803 0.0013114847 -515.50458 0 941802 -515.50458 -515.50458 0.00037866108 -0.0028503349 -0.0011371195 0.0051234376 -515.50458 0 Loop time of 0.355625 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.504460067 -515.504584043 -515.504584043 Force two-norm initial, final = 0.207755 1.22755e-05 Force max component initial, final = 0.201491 4.05513e-06 Final line search alpha, max atom move = 1 4.05513e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30538 | 0.30538 | 0.30538 | 0.0 | 85.87 Neigh | 0.0096569 | 0.0096569 | 0.0096569 | 0.0 | 2.72 Comm | 0.0098877 | 0.0098877 | 0.0098877 | 0.0 | 2.78 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.09 Other | | 0.03032 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 941802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941802 -515.50971 -515.50971 23.414202 55.854489 -10.985533 25.37365 -515.50971 0 941900 -515.50972 -515.50972 0.94048616 0.74229799 1.7088373 0.37032318 -515.50972 0 942000 -515.50972 -515.50972 0.075520692 0.0030319142 0.172775 0.050755157 -515.50972 0 942100 -515.50972 -515.50972 0.004851591 -0.0034538831 0.0070455422 0.010963114 -515.50972 0 942200 -515.50972 -515.50972 -4.6947154e-09 -1.9117083e-06 -2.1599443e-06 4.0575684e-06 -515.50972 0 942300 -515.50972 -515.50972 -9.2047105e-08 9.6614436e-08 7.9152866e-07 -1.1642844e-06 -515.50972 0 942320 -515.50972 -515.50972 -9.3808064e-09 -1.0172058e-08 -1.1321046e-09 -1.6838257e-08 -515.50972 0 Loop time of 0.493246 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.509707105 -515.50971866 -515.50971866 Force two-norm initial, final = 0.0534912 2.78015e-11 Force max component initial, final = 0.0442118 1.33284e-11 Final line search alpha, max atom move = 1 1.33284e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43586 | 0.43586 | 0.43586 | 0.0 | 88.37 Neigh | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.15 Comm | 0.013205 | 0.013205 | 0.013205 | 0.0 | 2.68 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.11 Other | | 0.04281 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 942320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942320 -515.52765 -515.52765 -116.12153 36.591181 -69.272492 -315.68328 -515.52765 0 942400 -515.52799 -515.52799 -2.2278198 -16.348743 4.6562845 5.0089989 -515.52799 0 942500 -515.52799 -515.52799 -0.1947057 -0.3078109 0.0047406282 -0.28104683 -515.52799 0 942600 -515.52799 -515.52799 -0.3162707 -0.082894867 -0.011305645 -0.85461159 -515.52799 0 942700 -515.52799 -515.52799 0.79186019 0.98463713 -0.00039810825 1.3913415 -515.52799 0 942800 -515.52799 -515.52799 0.0097913283 -0.013510171 0.014480809 0.028403347 -515.52799 0 942900 -515.52799 -515.52799 0.0099006281 0.0096906045 0.0056596372 0.014351643 -515.52799 0 943000 -515.52799 -515.52799 0.0017984863 0.010017642 0.00061909853 -0.0052412811 -515.52799 0 943047 -515.52799 -515.52799 -7.6840588e-05 0.00013781576 -0.00032568765 -4.264988e-05 -515.52799 0 Loop time of 0.743595 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 = -515.527649992 -515.527993816 -515.527993816 Force two-norm initial, final = 0.271357 2.00411e-06 Force max component initial, final = 0.249883 4.54321e-07 Final line search alpha, max atom move = 1 4.54321e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64232 | 0.64232 | 0.64232 | 0.0 | 86.38 Neigh | 0.015378 | 0.015378 | 0.015378 | 0.0 | 2.07 Comm | 0.020585 | 0.020585 | 0.020585 | 0.0 | 2.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.09 Other | | 0.06448 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 943047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943047 -515.55972 -515.55972 -207.86685 17.185668 -109.88487 -530.90133 -515.55972 0 943100 -515.56066 -515.56066 -1.8934753 1.3787948 -4.8219624 -2.2372584 -515.56066 0 943200 -515.56069 -515.56069 0.014734988 -1.9508861 1.5424953 0.45259576 -515.56069 0 943300 -515.56069 -515.56069 -0.57096317 -0.047477865 -0.29065404 -1.3747576 -515.56069 0 943334 -515.56069 -515.56069 -0.054166408 -0.039910182 -0.047320625 -0.075268416 -515.56069 0 Loop time of 0.303235 on 1 procs for 287 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.559721461 -515.560693431 -515.560693431 Force two-norm initial, final = 0.452568 0.000125468 Force max component initial, final = 0.420203 5.95748e-05 Final line search alpha, max atom move = 1 5.95748e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24429 | 0.24429 | 0.24429 | 0.0 | 80.56 Neigh | 0.025247 | 0.025247 | 0.025247 | 0.0 | 8.33 Comm | 0.0093226 | 0.0093226 | 0.0093226 | 0.0 | 3.07 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.10 Other | | 0.02403 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 943334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943334 -515.60499 -515.60499 -233.00663 119.39065 -142.48867 -675.92187 -515.60499 0 943400 -515.60656 -515.60656 22.129155 31.330878 26.476009 8.5805792 -515.60656 0 943500 -515.60661 -515.60661 0.96890743 -0.16599427 2.3192995 0.75341711 -515.60661 0 943600 -515.60662 -515.60662 -0.57918824 -2.511652 -0.55952442 1.3336117 -515.60662 0 943700 -515.60662 -515.60662 -0.008522309 -0.0025040382 0.0096674729 -0.032730362 -515.60662 0 943765 -515.60662 -515.60662 -0.012412693 -0.021428153 -0.029381284 0.013571358 -515.60662 0 Loop time of 0.479158 on 1 procs for 431 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.604986074 -515.606615305 -515.606615305 Force two-norm initial, final = 0.584986 5.91924e-05 Force max component initial, final = 0.534901 2.32475e-05 Final line search alpha, max atom move = 1 2.32475e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37703 | 0.37703 | 0.37703 | 0.0 | 78.69 Neigh | 0.048052 | 0.048052 | 0.048052 | 0.0 | 10.03 Comm | 0.015198 | 0.015198 | 0.015198 | 0.0 | 3.17 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.09 Other | | 0.03835 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943765 -515.66179 -515.66179 -314.74246 76.614372 -196.26575 -824.57599 -515.66179 0 943800 -515.66408 -515.66408 104.99002 65.180272 107.04796 142.74183 -515.66408 0 943900 -515.66429 -515.66429 2.6216265 2.0627066 2.5043111 3.2978617 -515.66429 0 944000 -515.66429 -515.66429 0.24761921 0.064988158 0.82582386 -0.1479544 -515.66429 0 944100 -515.66429 -515.66429 0.039672918 0.28650399 -0.051359943 -0.11612529 -515.66429 0 944200 -515.66429 -515.66429 0.015637285 -0.16568969 0.018871371 0.19373017 -515.66429 0 944300 -515.66429 -515.66429 -0.00036578968 -0.00015347375 -0.0012832064 0.00033931111 -515.66429 0 944400 -515.66429 -515.66429 -2.2391984e-05 -5.9271099e-05 2.246934e-06 -1.0151788e-05 -515.66429 0 944500 -515.66429 -515.66429 -1.0210351e-07 -2.9342329e-07 1.4438729e-07 -1.5727452e-07 -515.66429 0 944579 -515.66429 -515.66429 1.6330864e-07 1.8430341e-07 2.1899472e-07 8.6627806e-08 -515.66429 0 Loop time of 0.805294 on 1 procs for 814 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661793777 -515.664291497 -515.664291497 Force two-norm initial, final = 0.711492 2.38004e-10 Force max component initial, final = 0.652422 1.73236e-10 Final line search alpha, max atom move = 1 1.73236e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66733 | 0.66733 | 0.66733 | 0.0 | 82.87 Neigh | 0.049008 | 0.049008 | 0.049008 | 0.0 | 6.09 Comm | 0.023678 | 0.023678 | 0.023678 | 0.0 | 2.94 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.09 Other | | 0.06441 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 944579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944579 -515.72818 -515.72818 -307.45133 174.88933 -222.07483 -875.16847 -515.72818 0 944600 -515.73073 -515.73073 -34.85585 -57.973938 -78.160363 31.56675 -515.73073 0 944700 -515.73107 -515.73107 -27.149597 -16.066079 -47.591293 -17.791418 -515.73107 0 944800 -515.7311 -515.7311 -1.2306767 -0.98595852 -1.7671375 -0.93893413 -515.7311 0 944900 -515.7311 -515.7311 -1.829341 -0.99815198 -3.7055661 -0.78430509 -515.7311 0 945000 -515.7311 -515.7311 -0.0019400838 0.011808807 -0.032548729 0.014919671 -515.7311 0 945100 -515.7311 -515.7311 0.00061008598 0.00073954923 0.00055520911 0.0005354996 -515.7311 0 945200 -515.7311 -515.7311 -1.0009536e-05 2.462298e-05 -4.3774947e-05 -1.0876642e-05 -515.7311 0 945300 -515.7311 -515.7311 -1.6133082e-09 1.571246e-07 -1.2220235e-07 -3.9762174e-08 -515.7311 0 945356 -515.7311 -515.7311 2.0081384e-08 9.7749992e-09 2.394489e-08 2.6524262e-08 -515.7311 0 Loop time of 0.825564 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.728180895 -515.731096907 -515.731096907 Force two-norm initial, final = 0.769052 4.15702e-11 Force max component initial, final = 0.692285 2.09827e-11 Final line search alpha, max atom move = 1 2.09827e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68901 | 0.68901 | 0.68901 | 0.0 | 83.46 Neigh | 0.042216 | 0.042216 | 0.042216 | 0.0 | 5.11 Comm | 0.024105 | 0.024105 | 0.024105 | 0.0 | 2.92 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.09 Other | | 0.06933 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 945356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945356 -515.79752 -515.79752 -270.23209 269.1075 -238.66686 -841.1369 -515.79752 0 945400 -515.80016 -515.80016 -17.703973 87.437622 -39.611232 -100.93831 -515.80016 0 945500 -515.80035 -515.80035 -0.68361878 1.6568533 10.324716 -14.032426 -515.80035 0 945600 -515.80036 -515.80036 -1.9536635 -1.5533496 -1.3936911 -2.9139497 -515.80036 0 945700 -515.80036 -515.80036 -0.11498038 -0.15567515 -0.0066694322 -0.18259655 -515.80036 0 945784 -515.80036 -515.80036 -0.024601827 -0.028987521 -0.014361481 -0.030456477 -515.80036 0 Loop time of 0.488913 on 1 procs for 428 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797523679 -515.800357448 -515.800357448 Force two-norm initial, final = 0.764619 3.51914e-05 Force max component initial, final = 0.665208 2.40883e-05 Final line search alpha, max atom move = 1 2.40883e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39092 | 0.39092 | 0.39092 | 0.0 | 79.96 Neigh | 0.041823 | 0.041823 | 0.041823 | 0.0 | 8.55 Comm | 0.015099 | 0.015099 | 0.015099 | 0.0 | 3.09 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.09 Other | | 0.04054 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945784 -515.86135 -515.86135 -241.53603 314.01339 -247.81299 -790.80848 -515.86135 0 945800 -515.86336 -515.86336 -13.633899 -109.20412 -15.755052 84.057469 -515.86336 0 945900 -515.86379 -515.86379 38.79417 31.254419 6.339698 78.788392 -515.86379 0 946000 -515.86383 -515.86383 -0.88279027 -1.5520408 -0.088978886 -1.0073512 -515.86383 0 946100 -515.86383 -515.86383 -0.21582958 -1.7264079 1.0087042 0.070214922 -515.86383 0 946200 -515.86383 -515.86383 0.012922335 0.064132383 0.026606126 -0.051971503 -515.86383 0 946271 -515.86383 -515.86383 0.048642058 0.045208844 0.041806928 0.058910402 -515.86383 0 Loop time of 0.54958 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.861352521 -515.863834871 -515.863834871 Force two-norm initial, final = 0.735498 8.76025e-05 Force max component initial, final = 0.625274 4.65836e-05 Final line search alpha, max atom move = 1 4.65836e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42425 | 0.42425 | 0.42425 | 0.0 | 77.19 Neigh | 0.062702 | 0.062702 | 0.062702 | 0.0 | 11.41 Comm | 0.01802 | 0.01802 | 0.01802 | 0.0 | 3.28 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.08 Other | | 0.04405 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946271 -515.91164 -515.91164 -171.45399 341.01439 -241.43056 -613.94582 -515.91164 0 946300 -515.91285 -515.91285 -46.425973 -34.440814 -6.4550584 -98.382047 -515.91285 0 946400 -515.91305 -515.91305 -9.2377225 -18.917779 14.446359 -23.241748 -515.91305 0 946500 -515.91306 -515.91306 -2.1787942 -1.7016222 -4.5961733 -0.23858718 -515.91306 0 946600 -515.91306 -515.91306 0.41401372 1.2854083 -0.17751319 0.13414606 -515.91306 0 946700 -515.91306 -515.91306 0.049758058 0.04977429 -0.023420174 0.12292006 -515.91306 0 946800 -515.91306 -515.91306 0.049158422 0.035708378 0.038178572 0.073588316 -515.91306 0 946900 -515.91306 -515.91306 0.15021589 0.14955999 0.23652954 0.064558128 -515.91306 0 947000 -515.91306 -515.91306 0.0010277815 -0.015803469 -0.011583121 0.030469935 -515.91306 0 947036 -515.91306 -515.91306 0.00031618893 -0.00049217655 -0.0017457687 0.0031865121 -515.91306 0 Loop time of 0.763746 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.911637237 -515.913055658 -515.913055658 Force two-norm initial, final = 0.610148 3.1393e-06 Force max component initial, final = 0.485334 2.51922e-06 Final line search alpha, max atom move = 1 2.51922e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64233 | 0.64233 | 0.64233 | 0.0 | 84.10 Neigh | 0.032427 | 0.032427 | 0.032427 | 0.0 | 4.25 Comm | 0.024372 | 0.024372 | 0.024372 | 0.0 | 3.19 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.10 Other | | 0.06367 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 947036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947036 -515.93668 -515.93668 -69.519919 326.15138 -214.41298 -320.29816 -515.93668 0 947100 -515.93699 -515.93699 3.5922332 13.120687 9.0847986 -11.428786 -515.93699 0 947200 -515.937 -515.937 0.63498371 0.066552852 1.4735471 0.3648512 -515.937 0 947300 -515.937 -515.937 0.54331046 1.5480014 0.18932903 -0.107399 -515.937 0 947400 -515.937 -515.937 -1.3996996 -1.4857716 -1.2039966 -1.5093307 -515.937 0 947474 -515.937 -515.937 0.18947068 0.094709221 0.18257599 0.29112681 -515.937 0 Loop time of 0.443169 on 1 procs for 438 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.936676833 -515.936998022 -515.936998022 Force two-norm initial, final = 0.405755 0.00029366 Force max component initial, final = 0.257791 0.000230123 Final line search alpha, max atom move = 1 0.000230123 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37183 | 0.37183 | 0.37183 | 0.0 | 83.90 Neigh | 0.019835 | 0.019835 | 0.019835 | 0.0 | 4.48 Comm | 0.012821 | 0.012821 | 0.012821 | 0.0 | 2.89 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.09 Other | | 0.03818 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 947474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947474 -515.92643 -515.92643 77.629433 279.35551 -161.73503 115.26781 -515.92643 0 947500 -515.92654 -515.92654 -15.469927 -21.684577 4.9264971 -29.6517 -515.92654 0 947600 -515.92655 -515.92655 -0.24473574 0.23846224 -2.349956 1.3772866 -515.92655 0 947700 -515.92655 -515.92655 0.34954424 0.35747974 0.43969808 0.2514549 -515.92655 0 947800 -515.92655 -515.92655 0.070735899 0.047341452 -0.12859096 0.29345721 -515.92655 0 947900 -515.92655 -515.92655 -0.0021823559 -0.0032893907 -0.0017139344 -0.0015437427 -515.92655 0 948000 -515.92655 -515.92655 -4.3131385e-06 1.7179185e-06 -2.4021149e-05 9.3638151e-06 -515.92655 0 948100 -515.92655 -515.92655 -8.0401703e-08 -2.4110337e-07 1.0538126e-07 -1.0548299e-07 -515.92655 0 948180 -515.92655 -515.92655 -2.2430647e-09 -2.3106584e-09 -8.0879714e-09 3.6694356e-09 -515.92655 0 Loop time of 0.689925 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.926433794 -515.926548326 -515.926548326 Force two-norm initial, final = 0.276126 2.39261e-11 Force max component initial, final = 0.220792 6.39332e-12 Final line search alpha, max atom move = 1 6.39332e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59902 | 0.59902 | 0.59902 | 0.0 | 86.82 Neigh | 0.010828 | 0.010828 | 0.010828 | 0.0 | 1.57 Comm | 0.018963 | 0.018963 | 0.018963 | 0.0 | 2.75 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.10 Other | | 0.06027 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 948180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948180 -515.87807 -515.87807 273.53644 229.11113 -85.14241 676.64061 -515.87807 0 948200 -515.87953 -515.87953 7.4588793 -7.7797247 30.928444 -0.77208157 -515.87953 0 948300 -515.8797 -515.8797 -2.5680868 -6.7740599 -16.364519 15.434318 -515.8797 0 948400 -515.87971 -515.87971 0.62895489 1.8780946 -2.1689105 2.1776805 -515.87971 0 948500 -515.87971 -515.87971 0.14933753 -0.13605389 0.28162582 0.30244066 -515.87971 0 948525 -515.87971 -515.87971 -0.08656278 -0.1348279 -0.012751951 -0.11210849 -515.87971 0 Loop time of 0.364809 on 1 procs for 345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.878071973 -515.879705594 -515.879705594 Force two-norm initial, final = 0.602023 0.000177417 Force max component initial, final = 0.534817 0.000106585 Final line search alpha, max atom move = 1 0.000106585 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28477 | 0.28477 | 0.28477 | 0.0 | 78.06 Neigh | 0.039586 | 0.039586 | 0.039586 | 0.0 | 10.85 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 3.23 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.08 Other | | 0.0283 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 91 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 : 948525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948525 -515.79653 -515.79653 349.76344 53.959102 -85.823789 1081.155 -515.79653 0 948600 -515.80064 -515.80064 -12.73113 -6.0617014 -45.371864 13.240174 -515.80064 0 948700 -515.80071 -515.80071 1.9674559 2.7638314 1.2511713 1.887365 -515.80071 0 948800 -515.80071 -515.80071 -0.053900664 0.13163441 -0.18223867 -0.11109774 -515.80071 0 948900 -515.80071 -515.80071 -0.027734896 -0.11769283 0.090636184 -0.056148044 -515.80071 0 948968 -515.80071 -515.80071 -0.0013869094 0.0045661908 -0.0036618281 -0.0050650907 -515.80071 0 Loop time of 0.454692 on 1 procs for 443 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796525813 -515.800710743 -515.800710743 Force two-norm initial, final = 0.914287 6.35476e-06 Force max component initial, final = 0.854696 4.00371e-06 Final line search alpha, max atom move = 1 4.00371e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3731 | 0.3731 | 0.3731 | 0.0 | 82.05 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 6.67 Comm | 0.013811 | 0.013811 | 0.013811 | 0.0 | 3.04 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.09 Other | | 0.03697 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 948968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948968 -515.69194 -515.69194 455.63164 -29.837773 -20.389517 1417.1222 -515.69194 0 949000 -515.69847 -515.69847 -13.014993 89.55935 -102.25216 -26.352169 -515.69847 0 949100 -515.69889 -515.69889 3.4733841 3.0394196 3.6810259 3.6997068 -515.69889 0 949200 -515.69889 -515.69889 1.8127722 2.5948061 2.5052985 0.33821218 -515.69889 0 949300 -515.69889 -515.69889 0.38537075 0.65328248 0.43058694 0.072242847 -515.69889 0 949400 -515.69889 -515.69889 -0.10042756 -0.20168551 -0.11891666 0.019319481 -515.69889 0 949500 -515.69889 -515.69889 -0.011868222 0.017565753 -0.0042685607 -0.048901857 -515.69889 0 949600 -515.69889 -515.69889 -0.0070514771 -0.026402505 -0.0049869248 0.010234998 -515.69889 0 949700 -515.69889 -515.69889 9.18322e-05 7.3120337e-05 6.2041002e-05 0.00014033526 -515.69889 0 949800 -515.69889 -515.69889 1.4140142e-08 8.7888718e-07 1.0693469e-06 -1.9058136e-06 -515.69889 0 949875 -515.69889 -515.69889 7.8581989e-10 1.8338454e-09 1.7794115e-09 -1.2557972e-09 -515.69889 0 Loop time of 0.88581 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.691940094 -515.698891597 -515.698891597 Force two-norm initial, final = 1.19338 3.93278e-12 Force max component initial, final = 1.12058 1.45079e-12 Final line search alpha, max atom move = 1 1.45079e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75061 | 0.75061 | 0.75061 | 0.0 | 84.74 Neigh | 0.035188 | 0.035188 | 0.035188 | 0.0 | 3.97 Comm | 0.025376 | 0.025376 | 0.025376 | 0.0 | 2.86 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.09 Other | | 0.07366 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 949875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949875 -515.57682 -515.57682 518.73959 -83.275014 -15.006478 1654.5003 -515.57682 0 949900 -515.58479 -515.58479 -49.820272 -57.11884 -43.428582 -48.913394 -515.58479 0 950000 -515.58578 -515.58578 21.630391 15.799551 32.372317 16.719307 -515.58578 0 950100 -515.5858 -515.5858 1.071936 1.1878726 0.48677153 1.5411638 -515.5858 0 950200 -515.5858 -515.5858 -0.21585939 -0.12523728 -0.25979562 -0.26254526 -515.5858 0 950300 -515.5858 -515.5858 0.031624027 0.036003693 0.02328008 0.035588308 -515.5858 0 950400 -515.5858 -515.5858 0.001714504 0.0013440105 0.0016290889 0.0021704128 -515.5858 0 950475 -515.5858 -515.5858 -2.8448716e-05 1.6093615e-05 -2.0040708e-05 -8.1399054e-05 -515.5858 0 Loop time of 0.608346 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 = -515.576823586 -515.585795855 -515.585795855 Force two-norm initial, final = 1.38963 6.87843e-08 Force max component initial, final = 1.30872 6.4378e-08 Final line search alpha, max atom move = 1 6.4378e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50318 | 0.50318 | 0.50318 | 0.0 | 82.71 Neigh | 0.036266 | 0.036266 | 0.036266 | 0.0 | 5.96 Comm | 0.018065 | 0.018065 | 0.018065 | 0.0 | 2.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.09 Other | | 0.05017 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 950475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950475 -515.46217 -515.46217 566.11221 -98.699253 31.945494 1765.0904 -515.46217 0 950500 -515.47088 -515.47088 -72.420917 -111.93932 -98.886 -6.437434 -515.47088 0 950600 -515.47196 -515.47196 -9.1298733 -15.896273 -17.037405 5.544058 -515.47196 0 950700 -515.47201 -515.47201 -4.6443204 3.0866781 -2.6416223 -14.378017 -515.47201 0 950800 -515.47202 -515.47202 0.5039534 0.78719925 1.5246496 -0.79998863 -515.47202 0 950900 -515.47202 -515.47202 -0.055026315 0.52451919 -0.32117573 -0.36842241 -515.47202 0 951000 -515.47202 -515.47202 -0.066521338 -0.053754262 -0.077739602 -0.068070149 -515.47202 0 951100 -515.47202 -515.47202 -0.00055201328 -0.0044803298 0.0013488003 0.0014754897 -515.47202 0 951140 -515.47202 -515.47202 -0.0014042901 -0.00061750719 -0.0013106001 -0.0022847629 -515.47202 0 Loop time of 0.695953 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.462165918 -515.472015395 -515.472015395 Force two-norm initial, final = 1.47893 2.58668e-06 Force max component initial, final = 1.39675 1.80776e-06 Final line search alpha, max atom move = 1 1.80776e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55463 | 0.55463 | 0.55463 | 0.0 | 79.69 Neigh | 0.064107 | 0.064107 | 0.064107 | 0.0 | 9.21 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 3.12 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.09 Other | | 0.05475 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 154 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 : 951140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951140 -515.35623 -515.35623 548.98134 -80.915219 49.615866 1678.2434 -515.35623 0 951200 -515.36478 -515.36478 -18.004938 -19.774648 -22.935769 -11.304399 -515.36478 0 951300 -515.36494 -515.36494 -3.2586854 -9.8430344 1.5571391 -1.490161 -515.36494 0 951400 -515.36494 -515.36494 0.9590641 0.79557913 1.4327593 0.6488539 -515.36494 0 951500 -515.36494 -515.36494 3.1302178 0.41295046 4.5537436 4.4239593 -515.36494 0 951600 -515.36494 -515.36494 0.14260568 0.27379269 0.12376775 0.030256583 -515.36494 0 951700 -515.36494 -515.36494 0.09142459 0.12971392 0.070261828 0.074298018 -515.36494 0 951800 -515.36494 -515.36494 0.11920162 0.12176195 0.08070437 0.15513855 -515.36494 0 951900 -515.36494 -515.36494 0.010886559 0.06321262 -0.025660338 -0.0048926051 -515.36494 0 951984 -515.36494 -515.36494 0.0015722247 0.0020704059 0.00164414 0.0010021282 -515.36494 0 Loop time of 0.89689 on 1 procs for 844 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 = -515.356231007 -515.364940906 -515.364940906 Force two-norm initial, final = 1.40757 2.49968e-06 Force max component initial, final = 1.32862 1.63993e-06 Final line search alpha, max atom move = 1 1.63993e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77261 | 0.77261 | 0.77261 | 0.0 | 86.14 Neigh | 0.032008 | 0.032008 | 0.032008 | 0.0 | 3.57 Comm | 0.023524 | 0.023524 | 0.023524 | 0.0 | 2.62 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.09 Other | | 0.06781 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 951984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951984 -515.40035 -515.40035 -181.82859 -62.167621 59.138018 -542.45616 -515.40035 0 952000 -515.40119 -515.40119 -106.59897 -145.31559 -9.0694402 -165.41187 -515.40119 0 952100 -515.40131 -515.40131 2.0956983 -7.9250768 16.621307 -2.4091353 -515.40131 0 952200 -515.40131 -515.40131 -0.37261305 0.39423888 -0.14907806 -1.363 -515.40131 0 952300 -515.40131 -515.40131 -0.45815563 -0.89531804 -0.58693855 0.10778968 -515.40131 0 952400 -515.40131 -515.40131 0.18895442 0.46617355 -0.0093731494 0.11006285 -515.40131 0 952500 -515.40131 -515.40131 0.0012264196 0.0048264398 -0.0040134257 0.0028662446 -515.40131 0 952600 -515.40131 -515.40131 0.00093633812 0.00078542174 0.0020284727 -4.8800669e-06 -515.40131 0 952700 -515.40131 -515.40131 -4.6364336e-06 -6.5081762e-05 5.6194405e-05 -5.0219446e-06 -515.40131 0 952789 -515.40131 -515.40131 1.765716e-09 7.3391928e-09 5.3645401e-09 -7.4065849e-09 -515.40131 0 Loop time of 0.839231 on 1 procs for 805 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 = -515.400353028 -515.401312166 -515.401312166 Force two-norm initial, final = 0.458103 1.9214e-11 Force max component initial, final = 0.429625 5.86615e-12 Final line search alpha, max atom move = 1 5.86615e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72114 | 0.72114 | 0.72114 | 0.0 | 85.93 Neigh | 0.015804 | 0.015804 | 0.015804 | 0.0 | 1.88 Comm | 0.03676 | 0.03676 | 0.03676 | 0.0 | 4.38 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.09 Other | | 0.06463 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952789 -515.29825 -515.29825 495.62981 -100.7541 68.948184 1518.6954 -515.29825 0 952800 -515.30397 -515.30397 -37.630384 -13.627916 -106.78162 7.5183795 -515.30397 0 952900 -515.30531 -515.30531 -15.277054 20.375412 -44.929581 -21.276993 -515.30531 0 953000 -515.30533 -515.30533 1.6794299 -1.7728713 4.5992375 2.2119235 -515.30533 0 953100 -515.30534 -515.30534 1.1585265 5.2174871 -0.76971903 -0.97218867 -515.30534 0 953200 -515.30534 -515.30534 0.34471214 0.54715518 -0.6366696 1.1236508 -515.30534 0 953300 -515.30534 -515.30534 0.089163082 0.068849522 0.21819658 -0.019556858 -515.30534 0 953400 -515.30534 -515.30534 0.0025098598 0.001809334 0.003071573 0.0026486723 -515.30534 0 953500 -515.30534 -515.30534 -0.00029877035 -0.00029246963 -0.00032039512 -0.00028344629 -515.30534 0 953600 -515.30534 -515.30534 -6.115706e-07 -2.2624716e-07 -3.5613654e-07 -1.2523281e-06 -515.30534 0 953665 -515.30534 -515.30534 -1.7093058e-08 -1.3247641e-08 -2.0958031e-08 -1.7073501e-08 -515.30534 0 Loop time of 0.967217 on 1 procs for 876 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 = -515.29824936 -515.305336243 -515.305336243 Force two-norm initial, final = 1.27479 2.96251e-11 Force max component initial, final = 1.20264 1.66022e-11 Final line search alpha, max atom move = 1 1.66022e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79513 | 0.79513 | 0.79513 | 0.0 | 82.21 Neigh | 0.055055 | 0.055055 | 0.055055 | 0.0 | 5.69 Comm | 0.025891 | 0.025891 | 0.025891 | 0.0 | 2.68 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.09 Other | | 0.09013 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 953665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953665 -515.21482 -515.21482 406.7539 -158.21943 44.275176 1334.206 -515.21482 0 953700 -515.21997 -515.21997 1.104612 -47.256677 79.273074 -28.702561 -515.21997 0 953800 -515.22028 -515.22028 -1.5572102 -0.7486529 3.1710962 -7.0940739 -515.22028 0 953900 -515.22028 -515.22028 1.7471691 1.4802663 3.9180514 -0.15681029 -515.22028 0 954000 -515.22028 -515.22028 -0.33438347 -1.0780698 0.69811579 -0.62319641 -515.22028 0 954100 -515.22028 -515.22028 0.0027059022 0.027603235 0.011171096 -0.030656625 -515.22028 0 954126 -515.22028 -515.22028 0.0005627926 0.0035151107 -0.0016105323 -0.00021620066 -515.22028 0 Loop time of 0.497051 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.214821737 -515.220282234 -515.220282234 Force two-norm initial, final = 1.12346 7.0665e-06 Force max component initial, final = 1.05694 2.78577e-06 Final line search alpha, max atom move = 1 2.78577e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41148 | 0.41148 | 0.41148 | 0.0 | 82.78 Neigh | 0.029289 | 0.029289 | 0.029289 | 0.0 | 5.89 Comm | 0.014398 | 0.014398 | 0.014398 | 0.0 | 2.90 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.09 Other | | 0.04131 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954126 -515.1441 -515.1441 320.46762 -146.31978 -12.387855 1120.1105 -515.1441 0 954200 -515.14791 -515.14791 -12.489701 -13.317907 -9.477262 -14.673934 -515.14791 0 954300 -515.14797 -515.14797 0.4896037 0.25082831 0.52905178 0.688931 -515.14797 0 954400 -515.14797 -515.14797 0.25566878 0.6804551 -0.39650179 0.48305301 -515.14797 0 954500 -515.14797 -515.14797 -0.060606943 -0.11723155 -0.012766824 -0.051822457 -515.14797 0 954600 -515.14797 -515.14797 -0.00015121782 0.00058148244 0.00016989428 -0.0012050302 -515.14797 0 954662 -515.14797 -515.14797 -1.0370387e-06 -1.0734961e-06 -3.1903858e-06 1.1527657e-06 -515.14797 0 Loop time of 0.560895 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 = -515.144096518 -515.147967432 -515.147967432 Force two-norm initial, final = 0.943587 2.96501e-09 Force max component initial, final = 0.887618 2.52887e-09 Final line search alpha, max atom move = 1 2.52887e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46035 | 0.46035 | 0.46035 | 0.0 | 82.07 Neigh | 0.037022 | 0.037022 | 0.037022 | 0.0 | 6.60 Comm | 0.016796 | 0.016796 | 0.016796 | 0.0 | 2.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.09 Other | | 0.0461 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 954662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954662 -515.0876 -515.0876 268.16159 -86.167744 -20.284093 910.93661 -515.0876 0 954700 -515.09008 -515.09008 -18.988834 -23.994016 -8.5727469 -24.39974 -515.09008 0 954800 -515.09016 -515.09016 -3.1087782 -0.51564991 3.6314502 -12.442135 -515.09016 0 954900 -515.09017 -515.09017 2.7525656 2.2174777 2.9410563 3.0991628 -515.09017 0 955000 -515.09017 -515.09017 0.28410819 0.85471453 0.30466313 -0.30705309 -515.09017 0 955100 -515.09017 -515.09017 0.074757288 0.030959829 0.10826538 0.085046651 -515.09017 0 955200 -515.09017 -515.09017 0.0001696281 1.9093265e-05 0.00039256785 9.7223189e-05 -515.09017 0 Loop time of 0.526341 on 1 procs for 538 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.087602716 -515.090172215 -515.090172215 Force two-norm initial, final = 0.764406 3.7741e-07 Force max component initial, final = 0.722056 3.11244e-07 Final line search alpha, max atom move = 1 3.11244e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43611 | 0.43611 | 0.43611 | 0.0 | 82.86 Neigh | 0.032537 | 0.032537 | 0.032537 | 0.0 | 6.18 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 2.90 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.09 Other | | 0.0418 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 955200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955200 -515.04611 -515.04611 226.34999 -5.354084 -15.604495 700.00854 -515.04611 0 955300 -515.04763 -515.04763 -27.659601 -75.443771 1.6975678 -9.2326 -515.04763 0 955400 -515.04764 -515.04764 1.2797009 1.8366065 1.092253 0.91024311 -515.04764 0 955500 -515.04764 -515.04764 0.010298102 0.010972329 0.010701132 0.0092208459 -515.04764 0 955600 -515.04764 -515.04764 -0.010047275 -0.01095999 -0.0077065822 -0.011475253 -515.04764 0 955700 -515.04764 -515.04764 -8.3783721e-08 -1.464408e-07 -8.1878487e-08 -2.303187e-08 -515.04764 0 955800 -515.04764 -515.04764 3.3658972e-08 9.8713794e-08 -6.9783275e-09 9.2414502e-09 -515.04764 0 955806 -515.04764 -515.04764 3.1265898e-08 2.9617925e-08 3.0390269e-08 3.3789501e-08 -515.04764 0 Loop time of 0.610614 on 1 procs for 606 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.046108522 -515.047638709 -515.047638709 Force two-norm initial, final = 0.584857 4.73113e-11 Force max component initial, final = 0.55499 2.6789e-11 Final line search alpha, max atom move = 1 2.6789e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51733 | 0.51733 | 0.51733 | 0.0 | 84.72 Neigh | 0.023282 | 0.023282 | 0.023282 | 0.0 | 3.81 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 2.91 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.09 Other | | 0.0516 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 955806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955806 -515.02014 -515.02014 178.82851 66.747368 -12.118597 481.85675 -515.02014 0 955900 -515.02087 -515.02087 0.92644703 0.77693659 0.99218376 1.0102207 -515.02087 0 956000 -515.02087 -515.02087 1.3174203 2.4986364 -1.1180506 2.571675 -515.02087 0 956100 -515.02087 -515.02087 0.44141684 -0.71594342 1.072598 0.96759593 -515.02087 0 956200 -515.02087 -515.02087 -0.0005156172 0.027671492 0.0085434484 -0.037761792 -515.02087 0 956300 -515.02087 -515.02087 6.075027e-05 -6.5204532e-05 0.00022895189 1.8503451e-05 -515.02087 0 956397 -515.02087 -515.02087 -6.6094244e-09 1.9130449e-09 -3.4573975e-08 1.2832657e-08 -515.02087 0 Loop time of 0.582515 on 1 procs for 591 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.020137136 -515.020867393 -515.020867393 Force two-norm initial, final = 0.405955 1.31555e-10 Force max component initial, final = 0.382105 2.75405e-11 Final line search alpha, max atom move = 1 2.75405e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49877 | 0.49877 | 0.49877 | 0.0 | 85.62 Neigh | 0.017752 | 0.017752 | 0.017752 | 0.0 | 3.05 Comm | 0.016261 | 0.016261 | 0.016261 | 0.0 | 2.79 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.10 Other | | 0.04908 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 956397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956397 -515.00782 -515.00782 52.540156 -41.506151 -11.9589 211.08552 -515.00782 0 956400 -515.00786 -515.00786 53.105405 -36.875527 -119.40969 315.60143 -515.00786 0 956500 -515.00796 -515.00796 0.29186242 2.2827493 -0.72944838 -0.67771371 -515.00796 0 956600 -515.00796 -515.00796 -0.12205254 0.71680821 -0.20000198 -0.88296386 -515.00796 0 956694 -515.00796 -515.00796 -0.0069424039 0.089087193 -0.08744597 -0.022468435 -515.00796 0 Loop time of 0.31559 on 1 procs for 297 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.007818618 -515.007964256 -515.007964256 Force two-norm initial, final = 0.179874 0.000119204 Force max component initial, final = 0.167412 7.06596e-05 Final line search alpha, max atom move = 1 7.06596e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26449 | 0.26449 | 0.26449 | 0.0 | 83.81 Neigh | 0.015234 | 0.015234 | 0.015234 | 0.0 | 4.83 Comm | 0.0091796 | 0.0091796 | 0.0091796 | 0.0 | 2.91 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.09 Other | | 0.02634 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 31 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 : 956694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956694 -515.00769 -515.00769 -2.0173429 8.4285063 -10.731233 -3.7493016 -515.00769 0 956700 -515.00769 -515.00769 -0.16168171 -0.053686912 -0.07078147 -0.36057676 -515.00769 0 956800 -515.00769 -515.00769 -0.025460015 -0.04073801 -0.01260275 -0.023039284 -515.00769 0 956801 -515.00769 -515.00769 0.0023487003 0.0061419848 0.019907605 -0.019003489 -515.00769 0 Loop time of 0.11057 on 1 procs for 107 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.007694458 -515.007694509 -515.007694509 Force two-norm initial, final = 0.0112291 2.34058e-05 Force max component initial, final = 0.00851137 1.57896e-05 Final line search alpha, max atom move = 1 1.57896e-05 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097694 | 0.097694 | 0.097694 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029297 | 0.0029297 | 0.0029297 | 0.0 | 2.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.11 Other | | 0.009793 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 956801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956801 -515.01993 -515.01993 -54.901409 57.585339 -9.0628369 -213.22673 -515.01993 0 956900 -515.02008 -515.02008 -4.3300316 -3.2615577 -10.390803 0.66226552 -515.02008 0 957000 -515.02008 -515.02008 -2.012494 -2.8216127 -1.8689282 -1.346941 -515.02008 0 957100 -515.02008 -515.02008 -1.0971451 -1.5998384 -1.0580883 -0.63350879 -515.02008 0 957200 -515.02008 -515.02008 -0.022324548 -0.38537679 0.069083575 0.24931957 -515.02008 0 957300 -515.02008 -515.02008 -0.00052039927 0.0046453786 0.00052305659 -0.006729633 -515.02008 0 957400 -515.02008 -515.02008 -1.4920481e-05 -2.3896197e-05 0.00023539691 -0.00025626216 -515.02008 0 957401 -515.02008 -515.02008 2.8473573e-05 1.5872467e-05 3.709742e-05 3.2450833e-05 -515.02008 0 Loop time of 0.589424 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.019932335 -515.020078854 -515.020078854 Force two-norm initial, final = 0.18369 5.55179e-08 Force max component initial, final = 0.169118 2.94221e-08 Final line search alpha, max atom move = 1 2.94221e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51247 | 0.51247 | 0.51247 | 0.0 | 86.94 Neigh | 0.010478 | 0.010478 | 0.010478 | 0.0 | 1.78 Comm | 0.015975 | 0.015975 | 0.015975 | 0.0 | 2.71 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.09 Other | | 0.04983 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 957401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957401 -515.04564 -515.04564 -170.78867 -41.376894 -8.025903 -462.96322 -515.04564 0 957500 -515.04635 -515.04635 -6.6080244 -11.505628 -2.7065976 -5.6118479 -515.04635 0 957600 -515.04635 -515.04635 -5.3676008 -2.440301 -4.1804395 -9.4820617 -515.04635 0 957700 -515.04635 -515.04635 -0.60074173 0.7675318 -0.70025097 -1.869506 -515.04635 0 957800 -515.04635 -515.04635 0.0065922224 0.021385336 -0.00072993673 -0.00087873203 -515.04635 0 957900 -515.04635 -515.04635 0.00032959715 0.00050596392 0.00075124407 -0.00026841653 -515.04635 0 958000 -515.04635 -515.04635 1.9440618e-07 2.0716368e-06 -9.8269309e-07 -5.0572514e-07 -515.04635 0 958057 -515.04635 -515.04635 -1.2884706e-07 -1.6198526e-07 -3.2385428e-07 9.9298358e-08 -515.04635 0 Loop time of 0.678527 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.04564404 -515.046351539 -515.046351539 Force two-norm initial, final = 0.38764 2.99202e-10 Force max component initial, final = 0.367175 2.56808e-10 Final line search alpha, max atom move = 1 2.56808e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57398 | 0.57398 | 0.57398 | 0.0 | 84.59 Neigh | 0.027966 | 0.027966 | 0.027966 | 0.0 | 4.12 Comm | 0.019187 | 0.019187 | 0.019187 | 0.0 | 2.83 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.09 Other | | 0.05665 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 958057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958057 -515.08701 -515.08701 -216.44861 13.682422 -3.5412911 -659.48696 -515.08701 0 958100 -515.0884 -515.0884 20.775044 17.036794 25.781897 19.506441 -515.0884 0 958200 -515.08848 -515.08848 4.2059474 4.490917 1.5945237 6.5324015 -515.08848 0 958300 -515.08848 -515.08848 2.8517171 1.0097935 2.8384165 4.7069413 -515.08848 0 958400 -515.08848 -515.08848 -0.8086172 -0.41175869 -1.6651913 -0.34890162 -515.08848 0 958500 -515.08848 -515.08848 0.0024644828 -0.00061777936 -0.0012272854 0.0092385131 -515.08848 0 958578 -515.08848 -515.08848 0.00020050261 0.00042326177 0.0002821978 -0.00010395175 -515.08848 0 Loop time of 0.550785 on 1 procs for 521 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.087009068 -515.088479677 -515.088479677 Force two-norm initial, final = 0.550797 5.56038e-07 Force max component initial, final = 0.522961 3.35572e-07 Final line search alpha, max atom move = 1 3.35572e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45312 | 0.45312 | 0.45312 | 0.0 | 82.27 Neigh | 0.035493 | 0.035493 | 0.035493 | 0.0 | 6.44 Comm | 0.016271 | 0.016271 | 0.016271 | 0.0 | 2.95 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.08 Other | | 0.04532 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 958578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958578 -515.14357 -515.14357 -247.37618 91.558414 2.6794127 -836.36636 -515.14357 0 958600 -515.14579 -515.14579 -14.651423 -14.594722 -24.823177 -4.5363704 -515.14579 0 958700 -515.14598 -515.14598 -5.101205 -20.310835 -8.0984897 13.10571 -515.14598 0 958800 -515.146 -515.146 -0.9874601 -0.95458331 -1.2517512 -0.7560458 -515.146 0 958900 -515.146 -515.146 0.43093858 0.24373404 0.68137885 0.36770286 -515.146 0 959000 -515.146 -515.146 -0.084524248 -0.25251165 -0.25873753 0.25767644 -515.146 0 959100 -515.146 -515.146 -0.069184918 -0.021515603 -0.050595219 -0.13544393 -515.146 0 959110 -515.146 -515.146 -0.025659504 -0.036627665 0.0055199784 -0.045870826 -515.146 0 Loop time of 0.590912 on 1 procs for 532 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.143572414 -515.145999317 -515.145999317 Force two-norm initial, final = 0.702791 4.81195e-05 Force max component initial, final = 0.663096 3.63693e-05 Final line search alpha, max atom move = 1 3.63693e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47444 | 0.47444 | 0.47444 | 0.0 | 80.29 Neigh | 0.050776 | 0.050776 | 0.050776 | 0.0 | 8.59 Comm | 0.018132 | 0.018132 | 0.018132 | 0.0 | 3.07 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.08 Other | | 0.04696 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 959110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959110 -515.21457 -515.21457 -296.66444 139.65949 -17.712664 -1011.9401 -515.21457 0 959200 -515.21818 -515.21818 -6.5317093 -7.7876993 -6.7514206 -5.0560081 -515.21818 0 959300 -515.21819 -515.21819 -0.3414577 -2.338672 6.4570384 -5.1427395 -515.21819 0 959400 -515.21819 -515.21819 0.068641761 0.033779513 -0.15863566 0.33078143 -515.21819 0 959500 -515.21819 -515.21819 -0.58781355 -0.50090508 -0.38338554 -0.87915002 -515.21819 0 959600 -515.21819 -515.21819 -0.0022828163 -0.010695552 0.0053395164 -0.001492413 -515.21819 0 959638 -515.21819 -515.21819 -0.0019637346 -0.0014929354 -0.0016614211 -0.0027368472 -515.21819 0 Loop time of 0.558796 on 1 procs for 528 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.214574224 -515.218193277 -515.218193277 Force two-norm initial, final = 0.853792 3.0855e-06 Force max component initial, final = 0.802112 2.1695e-06 Final line search alpha, max atom move = 1 2.1695e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46626 | 0.46626 | 0.46626 | 0.0 | 83.44 Neigh | 0.029911 | 0.029911 | 0.029911 | 0.0 | 5.35 Comm | 0.016038 | 0.016038 | 0.016038 | 0.0 | 2.87 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.09 Other | | 0.04598 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 959638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959638 -515.29829 -515.29829 -361.68982 154.85231 -63.198891 -1176.7229 -515.29829 0 959700 -515.30314 -515.30314 -25.377155 -90.310002 -12.633867 26.812404 -515.30314 0 959800 -515.3033 -515.3033 -1.975446 5.1771377 -9.7605316 -1.342944 -515.3033 0 959900 -515.3033 -515.3033 -1.0466571 -0.25966301 -1.5935108 -1.2867976 -515.3033 0 960000 -515.30331 -515.30331 0.35575538 0.32456456 0.34429449 0.39840708 -515.30331 0 960100 -515.30331 -515.30331 0.15508823 0.16632181 0.71228941 -0.41334653 -515.30331 0 960200 -515.30331 -515.30331 0.052288921 0.024300971 0.040235759 0.092330034 -515.30331 0 960300 -515.30331 -515.30331 0.024686703 0.050713505 0.012246668 0.011099935 -515.30331 0 960396 -515.30331 -515.30331 0.025949947 0.033485491 0.021837656 0.022526693 -515.30331 0 Loop time of 0.781898 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.298287785 -515.303305244 -515.303305244 Force two-norm initial, final = 0.99407 3.6643e-05 Force max component initial, final = 0.932476 2.65239e-05 Final line search alpha, max atom move = 1 2.65239e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64676 | 0.64676 | 0.64676 | 0.0 | 82.72 Neigh | 0.047756 | 0.047756 | 0.047756 | 0.0 | 6.11 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 2.89 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.09 Other | | 0.06398 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 960396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960396 -515.39306 -515.39306 -435.51757 113.68268 -77.947405 -1342.288 -515.39306 0 960400 -515.39715 -515.39715 -604.69323 -625.88639 -0.47930532 -1187.714 -515.39715 0 960500 -515.39941 -515.39941 -159.62643 -132.14447 -155.63639 -191.09842 -515.39941 0 960600 -515.39948 -515.39948 1.2796074 1.1159815 2.3619455 0.36089539 -515.39948 0 960700 -515.39949 -515.39949 -0.95178398 0.16370918 -1.5933276 -1.4257335 -515.39949 0 960800 -515.39949 -515.39949 -0.1963661 0.011606887 -0.99386232 0.39315714 -515.39949 0 960900 -515.39949 -515.39949 -0.01356679 -0.0045796211 -0.024152339 -0.01196841 -515.39949 0 960942 -515.39949 -515.39949 -0.072460342 0.09520276 -0.15338349 -0.15920029 -515.39949 0 Loop time of 0.610468 on 1 procs for 546 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.393060884 -515.399486811 -515.399486811 Force two-norm initial, final = 1.12814 0.000192203 Force max component initial, final = 1.06334 0.000126125 Final line search alpha, max atom move = 1 0.000126125 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47904 | 0.47904 | 0.47904 | 0.0 | 78.47 Neigh | 0.063704 | 0.063704 | 0.063704 | 0.0 | 10.44 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 3.29 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.09 Other | | 0.04698 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 125 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 : 960942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960942 -515.49781 -515.49781 -516.90193 60.681074 -82.429459 -1528.9574 -515.49781 0 961000 -515.50573 -515.50573 -210.70363 -456.38634 -78.86016 -96.864378 -515.50573 0 961100 -515.5059 -515.5059 4.3931849 3.7778451 9.937345 -0.53563531 -515.5059 0 961200 -515.5059 -515.5059 -1.7168758 -1.0850157 -2.3161714 -1.7494402 -515.5059 0 961300 -515.5059 -515.5059 -0.14368331 -0.37727862 -0.098086953 0.044315652 -515.5059 0 961400 -515.5059 -515.5059 0.052362895 0.07314472 0.034453615 0.049490351 -515.5059 0 961500 -515.5059 -515.5059 0.0080900384 0.0082820125 -0.0061446749 0.022132778 -515.5059 0 961600 -515.5059 -515.5059 0.042692719 0.095362628 0.00013969985 0.032575828 -515.5059 0 961700 -515.5059 -515.5059 8.2110655e-05 -0.0001974103 0.00040957992 3.4162345e-05 -515.5059 0 961800 -515.5059 -515.5059 -1.0988431e-07 -1.9755271e-07 -6.5565071e-08 -6.6535153e-08 -515.5059 0 961824 -515.5059 -515.5059 -1.9973491e-09 4.1334702e-09 -3.1903223e-09 -6.9351952e-09 -515.5059 0 Loop time of 0.892238 on 1 procs for 882 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.497813496 -515.505901868 -515.505901868 Force two-norm initial, final = 1.2763 1.80239e-11 Force max component initial, final = 1.21076 5.4924e-12 Final line search alpha, max atom move = 1 5.4924e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76471 | 0.76471 | 0.76471 | 0.0 | 85.71 Neigh | 0.030266 | 0.030266 | 0.030266 | 0.0 | 3.39 Comm | 0.024417 | 0.024417 | 0.024417 | 0.0 | 2.74 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.09 Other | | 0.07184 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961824 -515.61029 -515.61029 -600.02733 24.174082 -58.043054 -1766.213 -515.61029 0 961900 -515.61968 -515.61968 158.01291 226.98132 52.249407 194.80799 -515.61968 0 962000 -515.61978 -515.61978 -1.873505 5.5675167 0.2630562 -11.451088 -515.61978 0 962100 -515.61978 -515.61978 -0.026075536 -0.8135529 -0.25255665 0.98788295 -515.61978 0 962200 -515.61978 -515.61978 -0.00046267887 -0.00058279155 -0.0037664099 0.0029611648 -515.61978 0 962258 -515.61978 -515.61978 2.342033e-05 5.8622693e-07 -1.8128218e-06 7.1487584e-05 -515.61978 0 Loop time of 0.484491 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.610285576 -515.619780118 -515.619780118 Force two-norm initial, final = 1.46009 2.59551e-07 Force max component initial, final = 1.39805 5.65934e-08 Final line search alpha, max atom move = 1 5.65934e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38506 | 0.38506 | 0.38506 | 0.0 | 79.48 Neigh | 0.045739 | 0.045739 | 0.045739 | 0.0 | 9.44 Comm | 0.015045 | 0.015045 | 0.015045 | 0.0 | 3.11 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.09 Other | | 0.03814 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 962258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962258 -515.72363 -515.72363 -552.38362 22.63377 -20.953144 -1658.8315 -515.72363 0 962300 -515.73165 -515.73165 -9.5886964 8.2559628 -11.49285 -25.529202 -515.73165 0 962400 -515.73204 -515.73204 -4.8229346 -8.4530551 -10.710354 4.6946051 -515.73204 0 962500 -515.73204 -515.73204 1.8768897 2.5287857 3.3954968 -0.29361338 -515.73204 0 962600 -515.73204 -515.73204 0.52048653 1.1750674 -0.71031027 1.0967025 -515.73204 0 962700 -515.73204 -515.73204 -0.0054283295 -0.042922205 -0.0031422258 0.029779442 -515.73204 0 962777 -515.73204 -515.73204 0.053447592 0.084622711 0.034421579 0.041298485 -515.73204 0 Loop time of 0.547713 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.723626363 -515.732044242 -515.732044242 Force two-norm initial, final = 1.37259 7.95033e-05 Force max component initial, final = 1.31245 6.69153e-05 Final line search alpha, max atom move = 1 6.69153e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45814 | 0.45814 | 0.45814 | 0.0 | 83.65 Neigh | 0.028565 | 0.028565 | 0.028565 | 0.0 | 5.22 Comm | 0.015673 | 0.015673 | 0.015673 | 0.0 | 2.86 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.09 Other | | 0.04475 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 962777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962777 -515.82453 -515.82453 -464.75812 -10.392644 29.590166 -1413.4719 -515.82453 0 962800 -515.83005 -515.83005 -127.93929 -38.950426 -145.35487 -199.51257 -515.83005 0 962900 -515.83066 -515.83066 1.0268971 0.6515277 0.93860442 1.4905592 -515.83066 0 963000 -515.83066 -515.83066 0.26176028 0.401936 1.1513867 -0.76804188 -515.83066 0 963100 -515.83066 -515.83066 -0.10868297 -0.40025919 0.47155909 -0.3973488 -515.83066 0 963109 -515.83066 -515.83066 0.029834435 -0.0066949646 0.084866996 0.011331273 -515.83066 0 Loop time of 0.370522 on 1 procs for 332 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824529384 -515.830660671 -515.830660671 Force two-norm initial, final = 1.17121 8.78849e-05 Force max component initial, final = 1.11787 6.70963e-05 Final line search alpha, max atom move = 1 6.70963e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29546 | 0.29546 | 0.29546 | 0.0 | 79.74 Neigh | 0.033162 | 0.033162 | 0.033162 | 0.0 | 8.95 Comm | 0.011621 | 0.011621 | 0.011621 | 0.0 | 3.14 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.09 Other | | 0.02987 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963109 -515.89984 -515.89984 -340.09119 -73.939397 89.661657 -1035.9958 -515.89984 0 963200 -515.90308 -515.90308 3.3269706 3.785794 -2.4139466 8.6090643 -515.90308 0 963300 -515.90311 -515.90311 -1.0338478 -2.7570468 0.61279545 -0.9572921 -515.90311 0 963400 -515.90311 -515.90311 -0.3204823 0.27184628 -0.78940854 -0.44388466 -515.90311 0 963500 -515.90311 -515.90311 0.0030654183 0.008222202 0.0012668358 -0.000292783 -515.90311 0 963600 -515.90311 -515.90311 7.5364235e-05 0.002692417 -0.00050432898 -0.0019619953 -515.90311 0 963700 -515.90311 -515.90311 -1.1583252e-06 3.8933578e-07 3.2310863e-06 -7.0953977e-06 -515.90311 0 963800 -515.90311 -515.90311 -1.7427067e-08 8.8880344e-08 7.3918093e-09 -1.4855335e-07 -515.90311 0 963842 -515.90311 -515.90311 -1.6421209e-08 -8.7659291e-09 -9.7165591e-09 -3.0781138e-08 -515.90311 0 Loop time of 0.752896 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.899842003 -515.903112366 -515.903112366 Force two-norm initial, final = 0.863635 3.64123e-11 Force max component initial, final = 0.819078 2.43389e-11 Final line search alpha, max atom move = 1 2.43389e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63438 | 0.63438 | 0.63438 | 0.0 | 84.26 Neigh | 0.033733 | 0.033733 | 0.033733 | 0.0 | 4.48 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 2.86 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.06244 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963842 -515.93906 -515.93906 -227.47313 -192.84088 85.836041 -575.41456 -515.93906 0 963900 -515.94 -515.94 -1.9917899 -2.026086 -7.0392026 3.0899189 -515.94 0 964000 -515.94003 -515.94003 0.24826488 0.53688217 -0.16589122 0.37380367 -515.94003 0 964100 -515.94003 -515.94003 0.084398891 0.17516803 0.065347797 0.01268084 -515.94003 0 964156 -515.94003 -515.94003 -0.0035844164 -0.0056783798 -0.0019896235 -0.003085246 -515.94003 0 Loop time of 0.353988 on 1 procs for 314 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.939055908 -515.94003081 -515.94003081 Force two-norm initial, final = 0.504828 7.4426e-06 Force max component initial, final = 0.45483 4.48787e-06 Final line search alpha, max atom move = 1 4.48787e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28779 | 0.28779 | 0.28779 | 0.0 | 81.30 Neigh | 0.026153 | 0.026153 | 0.026153 | 0.0 | 7.39 Comm | 0.010625 | 0.010625 | 0.010625 | 0.0 | 3.00 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.09 Other | | 0.02903 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 964156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964156 -515.93886 -515.93886 -75.860471 -301.77626 128.03001 -53.83516 -515.93886 0 964200 -515.93888 -515.93888 1.7714275 5.8654633 0.75645495 -1.3076358 -515.93888 0 964300 -515.93889 -515.93889 0.068853609 0.10944685 -0.26403935 0.36115333 -515.93889 0 964400 -515.93889 -515.93889 -5.3857859e-05 0.0016209002 0.0016370246 -0.0034194984 -515.93889 0 964437 -515.93889 -515.93889 -4.3923164e-05 -6.0267703e-05 -3.0146224e-05 -4.1355564e-05 -515.93889 0 Loop time of 0.294977 on 1 procs for 281 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.938861408 -515.938885018 -515.938885018 Force two-norm initial, final = 0.262656 7.49459e-08 Force max component initial, final = 0.238501 4.7635e-08 Final line search alpha, max atom move = 1 4.7635e-08 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25948 | 0.25948 | 0.25948 | 0.0 | 87.97 Neigh | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.39 Comm | 0.0078399 | 0.0078399 | 0.0078399 | 0.0 | 2.66 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.11 Other | | 0.02613 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 964437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964437 -515.90228 -515.90228 101.76824 -343.97839 194.98866 454.29446 -515.90228 0 964500 -515.90297 -515.90297 -1.7885853 -2.7344916 -2.0597665 -0.57149783 -515.90297 0 964600 -515.90298 -515.90298 0.62168667 0.18777505 1.4655295 0.21175549 -515.90298 0 964700 -515.90298 -515.90298 0.336275 0.25532305 0.21399715 0.53950479 -515.90298 0 964800 -515.90298 -515.90298 -0.0040297391 0.024948106 0.021760196 -0.058797519 -515.90298 0 964900 -515.90298 -515.90298 -0.0056694168 -0.008592344 -0.0030704019 -0.0053455044 -515.90298 0 964985 -515.90298 -515.90298 4.6043363e-05 -0.00038935042 0.00047947789 4.8002625e-05 -515.90298 0 Loop time of 0.532962 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.90228213 -515.902978343 -515.902978343 Force two-norm initial, final = 0.49212 4.96943e-07 Force max component initial, final = 0.359025 3.78913e-07 Final line search alpha, max atom move = 1 3.78913e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46091 | 0.46091 | 0.46091 | 0.0 | 86.48 Neigh | 0.012895 | 0.012895 | 0.012895 | 0.0 | 2.42 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 2.80 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.10 Other | | 0.04364 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 964985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964985 -515.83902 -515.83902 245.59882 -354.4266 236.74931 854.47375 -515.83902 0 965000 -515.84093 -515.84093 -12.474752 -4.8090935 1.1007816 -33.715943 -515.84093 0 965100 -515.84125 -515.84125 12.839315 27.675282 7.6980232 3.1446406 -515.84125 0 965200 -515.84125 -515.84125 0.23586263 0.77245681 -0.88715266 0.82228375 -515.84125 0 965300 -515.84125 -515.84125 0.12173078 -0.40132984 0.073370516 0.69315167 -515.84125 0 965386 -515.84125 -515.84125 0.0011458851 -0.03980699 -0.064528496 0.10777314 -515.84125 0 Loop time of 0.403163 on 1 procs for 401 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839024343 -515.841251352 -515.841251352 Force two-norm initial, final = 0.788287 0.000104477 Force max component initial, final = 0.675328 8.51685e-05 Final line search alpha, max atom move = 1 8.51685e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33553 | 0.33553 | 0.33553 | 0.0 | 83.22 Neigh | 0.023205 | 0.023205 | 0.023205 | 0.0 | 5.76 Comm | 0.011601 | 0.011601 | 0.011601 | 0.0 | 2.88 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.09 Other | | 0.03237 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 965386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965386 -515.76149 -515.76149 345.02152 -327.17859 252.75741 1109.4858 -515.76149 0 965400 -515.76453 -515.76453 -41.69269 60.258971 -127.80966 -57.527382 -515.76453 0 965500 -515.76507 -515.76507 -10.658763 -30.210206 1.4405602 -3.2066449 -515.76507 0 965600 -515.76508 -515.76508 0.95547616 0.65119178 3.1543791 -0.93914244 -515.76508 0 965700 -515.76508 -515.76508 -1.1987913 -3.5766838 -0.94587942 0.92618921 -515.76508 0 965800 -515.76508 -515.76508 -0.0015425931 0.012639018 -0.0065919076 -0.010674889 -515.76508 0 965900 -515.76508 -515.76508 -1.085498e-05 -2.2791404e-05 1.2835777e-05 -2.2609312e-05 -515.76508 0 965956 -515.76508 -515.76508 -6.9287817e-08 8.8510767e-07 -9.9967112e-08 -9.9300401e-07 -515.76508 0 Loop time of 0.607189 on 1 procs for 570 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.761493358 -515.765076615 -515.765076615 Force two-norm initial, final = 0.979909 1.1092e-09 Force max component initial, final = 0.877014 7.8485e-10 Final line search alpha, max atom move = 1 7.8485e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51245 | 0.51245 | 0.51245 | 0.0 | 84.40 Neigh | 0.026701 | 0.026701 | 0.026701 | 0.0 | 4.40 Comm | 0.017131 | 0.017131 | 0.017131 | 0.0 | 2.82 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.09 Other | | 0.05025 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 965956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965956 -515.68103 -515.68103 401.84297 -263.67969 248.39607 1220.8125 -515.68103 0 966000 -515.68503 -515.68503 127.20299 18.656784 185.67738 177.27479 -515.68503 0 966100 -515.68523 -515.68523 1.734672 0.47418258 -4.0605175 8.7903509 -515.68523 0 966200 -515.68524 -515.68524 -0.26745163 -1.4270717 0.8583104 -0.2335936 -515.68524 0 966300 -515.68524 -515.68524 1.0816049 2.0286938 0.19805556 1.0180653 -515.68524 0 966400 -515.68524 -515.68524 0.0049666512 0.026039622 0.0073703347 -0.018510003 -515.68524 0 966500 -515.68524 -515.68524 5.9156272e-06 4.2679645e-06 4.6520886e-06 8.8268285e-06 -515.68524 0 966534 -515.68524 -515.68524 1.4634484e-05 -4.4539959e-05 -7.1115407e-06 9.5554951e-05 -515.68524 0 Loop time of 0.59775 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 = -515.6810306 -515.685235664 -515.685235664 Force two-norm initial, final = 1.05455 8.49387e-08 Force max component initial, final = 0.965229 7.55428e-08 Final line search alpha, max atom move = 1 7.55428e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50736 | 0.50736 | 0.50736 | 0.0 | 84.88 Neigh | 0.023361 | 0.023361 | 0.023361 | 0.0 | 3.91 Comm | 0.016796 | 0.016796 | 0.016796 | 0.0 | 2.81 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.10 Other | | 0.04953 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966534 -515.60635 -515.60635 425.54603 -168.80737 230.55915 1214.8863 -515.60635 0 966600 -515.61036 -515.61036 -12.139631 7.658339 -22.673374 -21.403857 -515.61036 0 966700 -515.61042 -515.61042 -1.3005722 -0.61543293 -3.2698267 -0.016456909 -515.61042 0 966800 -515.61042 -515.61042 -0.57067741 0.33772452 -0.99130188 -1.0584549 -515.61042 0 966900 -515.61042 -515.61042 0.00077804033 0.00054389067 0.022835312 -0.021045081 -515.61042 0 966948 -515.61042 -515.61042 0.064360793 0.048606697 0.075484292 0.068991391 -515.61042 0 Loop time of 0.468384 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606354076 -515.610421879 -515.610421879 Force two-norm initial, final = 1.03325 0.000118415 Force max component initial, final = 0.960798 5.97122e-05 Final line search alpha, max atom move = 1 5.97122e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37278 | 0.37278 | 0.37278 | 0.0 | 79.59 Neigh | 0.042919 | 0.042919 | 0.042919 | 0.0 | 9.16 Comm | 0.014473 | 0.014473 | 0.014473 | 0.0 | 3.09 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.08 Other | | 0.03776 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 966948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966948 -515.54346 -515.54346 402.17028 -99.780374 196.56778 1109.7234 -515.54346 0 967000 -515.54666 -515.54666 50.323862 79.838087 15.040595 56.092905 -515.54666 0 967100 -515.54677 -515.54677 0.80625999 3.9195524 -4.4430157 2.9422433 -515.54677 0 967200 -515.54677 -515.54677 0.3665677 0.24840925 -0.85353648 1.7048303 -515.54677 0 967300 -515.54677 -515.54677 -0.71242564 -0.80719847 0.77750587 -2.1075843 -515.54677 0 967400 -515.54677 -515.54677 -0.015077508 -0.01802548 -0.016206518 -0.011000527 -515.54677 0 967418 -515.54677 -515.54677 -0.0051551848 -0.090203634 -0.01501449 0.08975257 -515.54677 0 Loop time of 0.496153 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.543463903 -515.546771692 -515.546771692 Force two-norm initial, final = 0.935379 0.000102102 Force max component initial, final = 0.877881 7.13822e-05 Final line search alpha, max atom move = 1 7.13822e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40527 | 0.40527 | 0.40527 | 0.0 | 81.68 Neigh | 0.032956 | 0.032956 | 0.032956 | 0.0 | 6.64 Comm | 0.014693 | 0.014693 | 0.014693 | 0.0 | 2.96 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.09 Other | | 0.04268 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 967418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967418 -515.49367 -515.49367 320.8588 -107.39406 144.18517 925.78529 -515.49367 0 967500 -515.49589 -515.49589 -5.451055 7.746277 -12.519028 -11.580414 -515.49589 0 967600 -515.49591 -515.49591 -0.23796831 1.074815 -0.68459766 -1.1041223 -515.49591 0 967700 -515.49591 -515.49591 0.33773806 0.38286314 0.69183837 -0.061487319 -515.49591 0 967790 -515.49591 -515.49591 -0.004629272 -0.053621795 0.077901567 -0.038167588 -515.49591 0 Loop time of 0.392279 on 1 procs for 372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.493667058 -515.495905942 -515.495905942 Force two-norm initial, final = 0.777515 8.6103e-05 Force max component initial, final = 0.732571 6.16569e-05 Final line search alpha, max atom move = 1 6.16569e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31762 | 0.31762 | 0.31762 | 0.0 | 80.97 Neigh | 0.031734 | 0.031734 | 0.031734 | 0.0 | 8.09 Comm | 0.011808 | 0.011808 | 0.011808 | 0.0 | 3.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.10 Other | | 0.03068 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 967790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967790 -515.45826 -515.45826 286.05698 0.62862401 111.47883 746.06348 -515.45826 0 967800 -515.45932 -515.45932 14.419159 14.524986 5.5830102 23.14948 -515.45932 0 967900 -515.45964 -515.45964 8.0087151 18.650634 5.8376675 -0.46215666 -515.45964 0 968000 -515.45965 -515.45965 0.8611859 1.8886123 -0.62886458 1.32381 -515.45965 0 968100 -515.45965 -515.45965 0.38196191 0.54237844 0.72011832 -0.11661104 -515.45965 0 968200 -515.45965 -515.45965 -0.45700727 -0.70532827 -0.13916013 -0.52653342 -515.45965 0 968300 -515.45965 -515.45965 -0.061246877 -0.042320962 -0.029234591 -0.11218508 -515.45965 0 968400 -515.45965 -515.45965 -0.00084083552 -0.0009699972 0.0003376636 -0.001890173 -515.45965 0 968500 -515.45965 -515.45965 -1.4318375e-05 0.00014124029 -0.00017204917 -1.2146239e-05 -515.45965 0 968600 -515.45965 -515.45965 1.1694282e-07 1.1724098e-07 1.3884233e-07 9.4745159e-08 -515.45965 0 968629 -515.45965 -515.45965 -2.9996193e-08 -3.9241088e-09 3.7874098e-08 -1.2393857e-07 -515.45965 0 Loop time of 0.91857 on 1 procs for 839 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 = -515.458257751 -515.459650617 -515.459650617 Force two-norm initial, final = 0.619839 1.09159e-10 Force max component initial, final = 0.590491 9.80927e-11 Final line search alpha, max atom move = 1 9.80927e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78869 | 0.78869 | 0.78869 | 0.0 | 85.86 Neigh | 0.023499 | 0.023499 | 0.023499 | 0.0 | 2.56 Comm | 0.035762 | 0.035762 | 0.035762 | 0.0 | 3.89 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.09 Other | | 0.06963 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 968629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968629 -515.4384 -515.4384 193.55418 3.8072993 71.469742 505.3855 -515.4384 0 968700 -515.43899 -515.43899 6.1833127 6.0797018 6.7188029 5.7514335 -515.43899 0 968800 -515.43901 -515.43901 0.32822515 -0.25303974 0.20192497 1.0357902 -515.43901 0 968900 -515.43901 -515.43901 1.2766517 1.0013447 0.65936456 2.1692458 -515.43901 0 969000 -515.43901 -515.43901 -0.10174881 -0.029765713 -0.40977335 0.13429264 -515.43901 0 969100 -515.43901 -515.43901 -0.0082763298 -0.012292876 0.00045123397 -0.012987348 -515.43901 0 969122 -515.43901 -515.43901 -0.0042838544 -0.006657267 -0.0015495904 -0.0046447059 -515.43901 0 Loop time of 0.590755 on 1 procs for 493 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.438398137 -515.439007414 -515.439007414 Force two-norm initial, final = 0.417003 6.55986e-06 Force max component initial, final = 0.400081 5.27091e-06 Final line search alpha, max atom move = 1 5.27091e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51151 | 0.51151 | 0.51151 | 0.0 | 86.59 Neigh | 0.021801 | 0.021801 | 0.021801 | 0.0 | 3.69 Comm | 0.01455 | 0.01455 | 0.01455 | 0.0 | 2.46 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.08 Other | | 0.04231 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 969122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969122 -515.4319 -515.4319 78.530789 -12.965481 25.233161 223.32469 -515.4319 0 969200 -515.43199 -515.43199 -16.507294 -13.70688 -17.201302 -18.613699 -515.43199 0 969300 -515.43199 -515.43199 0.17959536 -0.11074188 0.3542951 0.29523287 -515.43199 0 969400 -515.43199 -515.43199 0.16612829 0.1139548 0.25838907 0.12604101 -515.43199 0 969500 -515.43199 -515.43199 0.036250253 0.028368558 0.004465327 0.075916873 -515.43199 0 969600 -515.43199 -515.43199 9.7980989e-06 1.9451689e-05 -3.8388088e-05 4.8330696e-05 -515.43199 0 969700 -515.43199 -515.43199 6.6721897e-07 2.5155275e-06 3.7887973e-07 -8.9275035e-07 -515.43199 0 969742 -515.43199 -515.43199 1.4664218e-07 8.7459588e-08 1.9598997e-07 1.5647699e-07 -515.43199 0 Loop time of 0.781142 on 1 procs for 620 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 = -515.431899376 -515.431994039 -515.431994039 Force two-norm initial, final = 0.181972 3.16229e-10 Force max component initial, final = 0.176817 1.55184e-10 Final line search alpha, max atom move = 1 1.55184e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67917 | 0.67917 | 0.67917 | 0.0 | 86.95 Neigh | 0.020209 | 0.020209 | 0.020209 | 0.0 | 2.59 Comm | 0.016583 | 0.016583 | 0.016583 | 0.0 | 2.12 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.07 Other | | 0.0645 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 969742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969742 -515.43785 -515.43785 -35.529073 39.464233 -28.068551 -117.9829 -515.43785 0 969800 -515.43789 -515.43789 -5.4611301 -1.8977556 -6.7676149 -7.7180198 -515.43789 0 969900 -515.4379 -515.4379 0.55189214 -0.6255452 0.96552849 1.3156931 -515.4379 0 970000 -515.4379 -515.4379 -0.61275863 -0.84331743 -0.33165577 -0.6633027 -515.4379 0 970100 -515.4379 -515.4379 -2.2488318e-05 -0.0011802751 0.001033856 7.8954192e-05 -515.4379 0 970198 -515.4379 -515.4379 -2.8271553e-06 -3.9043997e-06 -1.0722921e-06 -3.5047742e-06 -515.4379 0 Loop time of 0.570555 on 1 procs for 456 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 = -515.437854396 -515.437896167 -515.437896167 Force two-norm initial, final = 0.10505 4.24677e-09 Force max component initial, final = 0.093418 3.09134e-09 Final line search alpha, max atom move = 1 3.09134e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50556 | 0.50556 | 0.50556 | 0.0 | 88.61 Neigh | 0.0074561 | 0.0074561 | 0.0074561 | 0.0 | 1.31 Comm | 0.013646 | 0.013646 | 0.013646 | 0.0 | 2.39 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.09 Other | | 0.0433 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 970198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970198 -515.45627 -515.45627 -123.2736 26.594722 -60.296515 -336.119 -515.45627 0 970200 -515.45629 -515.45629 -48.090541 -89.558982 -72.551496 17.838855 -515.45629 0 970300 -515.45664 -515.45664 1.430186 2.3324538 -0.23772971 2.1958338 -515.45664 0 970400 -515.45664 -515.45664 0.030999546 0.17538745 0.18735445 -0.26974327 -515.45664 0 970500 -515.45664 -515.45664 0.0050147801 0.016418835 0.0064000789 -0.007774574 -515.45664 0 970600 -515.45664 -515.45664 0.00014319465 -0.0021521826 0.0012237435 0.0013580231 -515.45664 0 970697 -515.45664 -515.45664 -2.1620147e-08 2.4207894e-08 8.8875886e-09 -9.7955924e-08 -515.45664 0 Loop time of 0.550955 on 1 procs for 499 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.456267713 -515.456642074 -515.456642074 Force two-norm initial, final = 0.285245 8.22806e-11 Force max component initial, final = 0.266129 7.75592e-11 Final line search alpha, max atom move = 1 7.75592e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46171 | 0.46171 | 0.46171 | 0.0 | 83.80 Neigh | 0.023854 | 0.023854 | 0.023854 | 0.0 | 4.33 Comm | 0.016201 | 0.016201 | 0.016201 | 0.0 | 2.94 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.09 Other | | 0.04857 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 970697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970697 -515.48908 -515.48908 -208.22474 9.9237181 -91.388557 -543.20939 -515.48908 0 970700 -515.48926 -515.48926 210.14711 -260.61835 89.952334 801.10733 -515.48926 0 970800 -515.49009 -515.49009 -9.5125816 -8.5996932 -30.672906 10.734854 -515.49009 0 970900 -515.49009 -515.49009 -0.96229555 0.1561487 -1.3825267 -1.6605087 -515.49009 0 971000 -515.49009 -515.49009 -0.12729535 -0.32188497 0.068548011 -0.1285491 -515.49009 0 971100 -515.49009 -515.49009 -0.00190595 -0.024628368 0.011116435 0.0077940833 -515.49009 0 971179 -515.49009 -515.49009 1.3056013e-05 0.00019357311 0.00041209651 -0.00056650158 -515.49009 0 Loop time of 0.733881 on 1 procs for 482 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 = -515.489078692 -515.490090135 -515.490090135 Force two-norm initial, final = 0.459857 5.87145e-07 Force max component initial, final = 0.430055 4.48499e-07 Final line search alpha, max atom move = 1 4.48499e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6191 | 0.6191 | 0.6191 | 0.0 | 84.36 Neigh | 0.028574 | 0.028574 | 0.028574 | 0.0 | 3.89 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 2.40 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.06 Other | | 0.06806 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 971179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971179 -515.53552 -515.53552 -234.84774 107.87328 -117.13835 -695.27814 -515.53552 0 971200 -515.53701 -515.53701 16.892338 -1.4347765 14.377592 37.734198 -515.53701 0 971300 -515.53722 -515.53722 1.9982914 2.0060662 -5.6111674 9.5999754 -515.53722 0 971400 -515.53723 -515.53723 -0.32368467 -0.92847275 0.54222007 -0.58480131 -515.53723 0 971500 -515.53723 -515.53723 -0.16128489 -0.56349796 -0.49498969 0.57463296 -515.53723 0 971600 -515.53723 -515.53723 0.015957951 0.017243075 0.015063353 0.015567425 -515.53723 0 971700 -515.53723 -515.53723 0.00011701266 0.00016783314 0.00025691678 -7.3711946e-05 -515.53723 0 971800 -515.53723 -515.53723 3.235789e-06 6.3492089e-06 7.0782686e-06 -3.7201106e-06 -515.53723 0 971900 -515.53723 -515.53723 3.3607086e-07 3.5911184e-07 3.5046808e-07 2.9863267e-07 -515.53723 0 971970 -515.53723 -515.53723 -8.9231785e-08 -7.4459424e-08 -3.2259857e-08 -1.6097607e-07 -515.53723 0 Loop time of 1.17776 on 1 procs for 791 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 = -515.535515695 -515.537225962 -515.537225962 Force two-norm initial, final = 0.595602 1.53225e-10 Force max component initial, final = 0.550358 1.27428e-10 Final line search alpha, max atom move = 1 1.27428e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0223 | 1.0223 | 1.0223 | 0.0 | 86.80 Neigh | 0.045439 | 0.045439 | 0.045439 | 0.0 | 3.86 Comm | 0.024551 | 0.024551 | 0.024551 | 0.0 | 2.08 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.07 Other | | 0.08451 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 93 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 : 971970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971970 -515.59362 -515.59362 -296.02778 109.37008 -156.89432 -840.55911 -515.59362 0 972000 -515.59594 -515.59594 36.731973 7.3280867 88.551612 14.316219 -515.59594 0 972100 -515.5962 -515.5962 -2.5448722 -6.2921243 0.82730422 -2.1697966 -515.5962 0 972200 -515.5962 -515.5962 1.134364 1.26266 1.3022783 0.83815371 -515.5962 0 972300 -515.5962 -515.5962 -0.15514709 -0.29106278 0.03489033 -0.20926883 -515.5962 0 972400 -515.5962 -515.5962 -0.0050791225 -0.0056730165 -0.0048255127 -0.0047388382 -515.5962 0 972500 -515.5962 -515.5962 -1.8120875e-05 -1.0422173e-05 -2.457402e-05 -1.9366432e-05 -515.5962 0 972600 -515.5962 -515.5962 -8.0273676e-09 5.4226983e-10 -3.8397201e-09 -2.0784652e-08 -515.5962 0 972602 -515.5962 -515.5962 -4.9796629e-07 -8.3747312e-07 -6.5773184e-07 1.3060771e-09 -515.5962 0 Loop time of 0.663923 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.593624809 -515.596204425 -515.596204425 Force two-norm initial, final = 0.720786 8.4426e-10 Force max component initial, final = 0.665232 6.62592e-10 Final line search alpha, max atom move = 1 6.62592e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5575 | 0.5575 | 0.5575 | 0.0 | 83.97 Neigh | 0.029805 | 0.029805 | 0.029805 | 0.0 | 4.49 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 2.89 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.09 Other | | 0.05666 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 972602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972602 -515.66235 -515.66235 -320.84583 147.33941 -186.11345 -923.76344 -515.66235 0 972700 -515.66552 -515.66552 -25.760241 -29.781854 10.29709 -57.79596 -515.66552 0 972800 -515.66557 -515.66557 0.25578436 2.1253111 2.3105234 -3.6684814 -515.66557 0 972900 -515.66557 -515.66557 -0.26763327 -0.23566044 -0.33543816 -0.2318012 -515.66557 0 973000 -515.66557 -515.66557 -0.0012693627 -0.0012324261 -0.0025559791 -1.9682869e-05 -515.66557 0 973100 -515.66557 -515.66557 6.5514375e-06 4.4260217e-06 1.1599911e-06 1.40683e-05 -515.66557 0 973200 -515.66557 -515.66557 3.9888909e-09 2.3266502e-08 -2.3740695e-08 1.2440865e-08 -515.66557 0 973252 -515.66557 -515.66557 1.5408176e-08 1.1320321e-08 7.4724444e-09 2.7431763e-08 -515.66557 0 Loop time of 0.89798 on 1 procs for 650 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 = -515.662351718 -515.66556599 -515.66556599 Force two-norm initial, final = 0.79837 2.82248e-11 Force max component initial, final = 0.730908 2.1706e-11 Final line search alpha, max atom move = 1 2.1706e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70337 | 0.70337 | 0.70337 | 0.0 | 78.33 Neigh | 0.10672 | 0.10672 | 0.10672 | 0.0 | 11.88 Comm | 0.035344 | 0.035344 | 0.035344 | 0.0 | 3.94 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.07 Other | | 0.05181 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 973252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973252 -515.73626 -515.73626 -289.77006 240.38471 -196.8091 -912.88579 -515.73626 0 973300 -515.73936 -515.73936 -27.044584 43.065183 -29.824044 -94.374893 -515.73936 0 973400 -515.73954 -515.73954 -0.5921064 -0.42487373 -1.9035078 0.55206235 -515.73954 0 973500 -515.73954 -515.73954 -0.033574766 1.8595566 -1.103876 -0.85640485 -515.73954 0 973600 -515.73954 -515.73954 0.20502305 -0.27643253 0.34019717 0.55130451 -515.73954 0 973700 -515.73954 -515.73954 -0.14383238 -0.11912607 -0.096870374 -0.21550069 -515.73954 0 973800 -515.73954 -515.73954 -0.17602202 0.089955436 -0.2101406 -0.40788091 -515.73954 0 973900 -515.73954 -515.73954 -0.044118197 -0.052791548 -0.0020115189 -0.077551524 -515.73954 0 974000 -515.73954 -515.73954 0.033762472 0.07711461 0.052311806 -0.028139 -515.73954 0 974008 -515.73954 -515.73954 0.00090681981 0.0019245121 -0.0012150461 0.0020109934 -515.73954 0 Loop time of 0.880684 on 1 procs for 756 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 = -515.736258225 -515.739539682 -515.739539682 Force two-norm initial, final = 0.807456 3.56885e-06 Force max component initial, final = 0.722118 1.59088e-06 Final line search alpha, max atom move = 1 1.59088e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73468 | 0.73468 | 0.73468 | 0.0 | 83.42 Neigh | 0.044285 | 0.044285 | 0.044285 | 0.0 | 5.03 Comm | 0.037448 | 0.037448 | 0.037448 | 0.0 | 4.25 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.09 Other | | 0.06336 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 974008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974008 -515.8074 -515.8074 -262.61214 289.43318 -200.67021 -876.59939 -515.8074 0 974100 -515.81041 -515.81041 17.398054 39.260639 -16.083857 29.017381 -515.81041 0 974200 -515.81046 -515.81046 4.5706173 1.6941945 9.5043453 2.5133121 -515.81046 0 974300 -515.81047 -515.81047 -0.11610188 -0.0074462553 -0.79449137 0.45363199 -515.81047 0 974377 -515.81047 -515.81047 0.05604925 -0.040802253 0.1333074 0.075642604 -515.81047 0 Loop time of 0.389546 on 1 procs for 369 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807402192 -515.810465366 -515.810465366 Force two-norm initial, final = 0.787267 0.000128028 Force max component initial, final = 0.693253 0.000105409 Final line search alpha, max atom move = 1 0.000105409 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30804 | 0.30804 | 0.30804 | 0.0 | 79.08 Neigh | 0.038008 | 0.038008 | 0.038008 | 0.0 | 9.76 Comm | 0.012279 | 0.012279 | 0.012279 | 0.0 | 3.15 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.10 Other | | 0.03078 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974377 -515.86834 -515.86834 -211.41399 312.16208 -192.16026 -754.24379 -515.86834 0 974400 -515.8701 -515.8701 -62.751488 -141.31467 -140.41114 93.471351 -515.8701 0 974500 -515.87043 -515.87043 12.740595 -6.886578 -3.5399118 48.648276 -515.87043 0 974600 -515.87045 -515.87045 -2.3704435 -1.5025095 -2.0005293 -3.6082918 -515.87045 0 974700 -515.87045 -515.87045 0.13265983 0.071903249 0.13588278 0.19019347 -515.87045 0 974800 -515.87045 -515.87045 0.01772324 0.0014017715 0.037235738 0.014532212 -515.87045 0 974900 -515.87045 -515.87045 -0.00011920458 -0.00012277805 -0.00011730593 -0.00011752975 -515.87045 0 975000 -515.87045 -515.87045 1.6319459e-06 8.3629263e-07 2.612029e-06 1.4475161e-06 -515.87045 0 975083 -515.87045 -515.87045 -4.0755295e-09 -7.5492127e-09 -1.6363436e-09 -3.0410323e-09 -515.87045 0 Loop time of 0.72162 on 1 procs for 706 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868344051 -515.870446689 -515.870446689 Force two-norm initial, final = 0.693253 1.26755e-11 Force max component initial, final = 0.596352 5.96662e-12 Final line search alpha, max atom move = 1 5.96662e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59828 | 0.59828 | 0.59828 | 0.0 | 82.91 Neigh | 0.040986 | 0.040986 | 0.040986 | 0.0 | 5.68 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 2.97 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.09 Other | | 0.06013 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 975083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975083 -515.9075 -515.9075 -122.85982 299.16595 -165.14846 -502.59694 -515.9075 0 975100 -515.90816 -515.90816 12.727002 13.429861 7.4967986 17.254348 -515.90816 0 975200 -515.90828 -515.90828 0.39486845 1.959077 -1.2220396 0.44756801 -515.90828 0 975300 -515.90828 -515.90828 -0.67481873 -0.010475279 -0.67225285 -1.3417281 -515.90828 0 975400 -515.90828 -515.90828 -0.2892228 -0.78811876 -0.061403174 -0.018146478 -515.90828 0 975500 -515.90828 -515.90828 -0.010256659 0.0007984281 -0.0064429642 -0.025125441 -515.90828 0 975541 -515.90828 -515.90828 5.0229858e-05 0.00078303457 0.00024457666 -0.00087692166 -515.90828 0 Loop time of 0.4694 on 1 procs for 458 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.90750125 -515.908279711 -515.908279711 Force two-norm initial, final = 0.495291 1.73585e-06 Force max component initial, final = 0.397313 6.93286e-07 Final line search alpha, max atom move = 1 6.93286e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39837 | 0.39837 | 0.39837 | 0.0 | 84.87 Neigh | 0.016551 | 0.016551 | 0.016551 | 0.0 | 3.53 Comm | 0.013528 | 0.013528 | 0.013528 | 0.0 | 2.88 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.10 Other | | 0.04038 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 975541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975541 -515.91374 -515.91374 18.56983 259.0334 -114.19017 -89.133743 -515.91374 0 975600 -515.91377 -515.91377 -4.6183605 -6.6201858 -5.6169813 -1.6179144 -515.91377 0 975700 -515.91377 -515.91377 0.047748225 0.030314923 0.070007938 0.042921813 -515.91377 0 975800 -515.91377 -515.91377 -0.011807174 -0.018436804 -0.010320492 -0.0066642254 -515.91377 0 975900 -515.91377 -515.91377 0.0072674397 -0.011547961 0.027962386 0.0053878947 -515.91377 0 975959 -515.91377 -515.91377 8.150284e-05 0.00017138886 -1.8254609e-05 9.1374268e-05 -515.91377 0 Loop time of 0.389788 on 1 procs for 418 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.913743729 -515.913769056 -515.913769056 Force two-norm initial, final = 0.234721 2.38914e-07 Force max component initial, final = 0.204752 1.35459e-07 Final line search alpha, max atom move = 1 1.35459e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34178 | 0.34178 | 0.34178 | 0.0 | 87.68 Neigh | 0.0039172 | 0.0039172 | 0.0039172 | 0.0 | 1.00 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 2.76 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.09 Other | | 0.03289 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975959 -515.88189 -515.88189 175.98328 165.07131 -81.451591 444.33013 -515.88189 0 976000 -515.8826 -515.8826 8.0342754 69.939815 -25.158477 -20.678512 -515.8826 0 976100 -515.88264 -515.88264 -0.19748299 -3.1865528 0.27272356 2.3213803 -515.88264 0 976200 -515.88264 -515.88264 -0.0029989859 -0.0044986832 -0.0047636114 0.00026533679 -515.88264 0 976300 -515.88264 -515.88264 0.00010140075 0.00011248786 0.00011510116 7.6613238e-05 -515.88264 0 976325 -515.88264 -515.88264 -3.7991081e-05 -2.9150293e-05 -4.4972504e-05 -3.9850446e-05 -515.88264 0 Loop time of 0.37364 on 1 procs for 366 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881891504 -515.882643353 -515.882643353 Force two-norm initial, final = 0.403567 8.37438e-08 Force max component initial, final = 0.351222 3.55544e-08 Final line search alpha, max atom move = 1 3.55544e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31165 | 0.31165 | 0.31165 | 0.0 | 83.41 Neigh | 0.018741 | 0.018741 | 0.018741 | 0.0 | 5.02 Comm | 0.01115 | 0.01115 | 0.01115 | 0.0 | 2.98 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.09 Other | | 0.03167 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 976325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976325 -515.81357 -515.81357 306.67844 45.488477 -76.907588 951.45443 -515.81357 0 976400 -515.81647 -515.81647 17.542268 10.501156 -8.1047039 50.230353 -515.81647 0 976500 -515.81652 -515.81652 -0.15874207 0.030407952 -0.53502578 0.028391619 -515.81652 0 976600 -515.81652 -515.81652 -0.024441739 0.0018291672 -0.11877572 0.043621338 -515.81652 0 976666 -515.81652 -515.81652 0.025562767 0.032977768 0.0478638 -0.004153267 -515.81652 0 Loop time of 0.356657 on 1 procs for 341 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.813571194 -515.816522207 -515.816522207 Force two-norm initial, final = 0.800591 5.04892e-05 Force max component initial, final = 0.752167 3.78472e-05 Final line search alpha, max atom move = 1 3.78472e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29178 | 0.29178 | 0.29178 | 0.0 | 81.81 Neigh | 0.024676 | 0.024676 | 0.024676 | 0.0 | 6.92 Comm | 0.010715 | 0.010715 | 0.010715 | 0.0 | 3.00 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.09 Other | | 0.02909 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 976666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976666 -515.71819 -515.71819 407.11598 -43.244761 -40.718116 1305.3108 -515.71819 0 976700 -515.72353 -515.72353 -14.307872 6.5971299 -43.773821 -5.7469237 -515.72353 0 976800 -515.7239 -515.7239 24.929633 10.604316 41.848564 22.33602 -515.7239 0 976900 -515.7239 -515.7239 2.2164436 0.6978803 2.5875214 3.363929 -515.7239 0 977000 -515.7239 -515.7239 1.8466929 4.3577914 0.53256575 0.64972163 -515.7239 0 977100 -515.7239 -515.7239 -0.065456453 -0.13274042 0.031722815 -0.09535175 -515.7239 0 977200 -515.7239 -515.7239 -0.0037049514 -0.025080056 -0.0062600486 0.020225251 -515.7239 0 977300 -515.7239 -515.7239 -0.00059444293 -0.0020996812 -0.00064349962 0.00095985208 -515.7239 0 977400 -515.7239 -515.7239 -2.1869038e-05 -0.0038190422 0.0033609973 0.00039243783 -515.7239 0 977492 -515.7239 -515.7239 3.3902033e-07 3.4180701e-07 3.4456606e-07 3.3068792e-07 -515.7239 0 Loop time of 0.789112 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.718185288 -515.723898425 -515.723898425 Force two-norm initial, final = 1.09665 6.32894e-10 Force max component initial, final = 1.03211 2.72529e-10 Final line search alpha, max atom move = 1 2.72529e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66906 | 0.66906 | 0.66906 | 0.0 | 84.79 Neigh | 0.030412 | 0.030412 | 0.030412 | 0.0 | 3.85 Comm | 0.023164 | 0.023164 | 0.023164 | 0.0 | 2.94 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.10 Other | | 0.06557 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 977492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977492 -515.60853 -515.60853 485.44504 -101.04697 7.1100908 1550.272 -515.60853 0 977500 -515.61475 -515.61475 -126.46944 -274.61817 124.07556 -228.8657 -515.61475 0 977600 -515.61636 -515.61636 -8.2930398 -7.9021366 12.346874 -29.323856 -515.61636 0 977700 -515.6164 -515.6164 0.80958548 -0.56676876 3.4073665 -0.41184126 -515.6164 0 977800 -515.6164 -515.6164 1.8821411 0.29988007 4.2200154 1.1265279 -515.6164 0 977900 -515.6164 -515.6164 -0.10580965 0.1020384 -0.50109056 0.081623206 -515.6164 0 978000 -515.6164 -515.6164 0.006167587 0.028979501 -0.0023495285 -0.0081272109 -515.6164 0 978023 -515.6164 -515.6164 0.0028395005 -0.021716002 -0.0035502758 0.033784779 -515.6164 0 Loop time of 0.59828 on 1 procs for 531 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 = -515.608527907 -515.616401091 -515.616401091 Force two-norm initial, final = 1.3028 3.21596e-05 Force max component initial, final = 1.22616 2.67178e-05 Final line search alpha, max atom move = 1 2.67178e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47079 | 0.47079 | 0.47079 | 0.0 | 78.69 Neigh | 0.043951 | 0.043951 | 0.043951 | 0.0 | 7.35 Comm | 0.017084 | 0.017084 | 0.017084 | 0.0 | 2.86 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.09 Other | | 0.0658 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 978023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978023 -515.49628 -515.49628 534.19632 -120.49532 47.36883 1675.7155 -515.49628 0 978100 -515.50514 -515.50514 12.044375 3.8402166 25.34203 6.9508796 -515.50514 0 978200 -515.50522 -515.50522 4.1757013 -1.9737926 3.8842714 10.616625 -515.50522 0 978300 -515.50523 -515.50523 0.028662624 -0.018379278 0.14440721 -0.040040056 -515.50523 0 978400 -515.50523 -515.50523 0.016448586 0.0090190032 0.02665025 0.013676504 -515.50523 0 978500 -515.50523 -515.50523 -5.541452e-09 4.4489971e-06 3.1902037e-06 -7.6558251e-06 -515.50523 0 978540 -515.50523 -515.50523 -4.0032533e-08 -2.1920473e-08 -2.5996374e-08 -7.2180752e-08 -515.50523 0 Loop time of 0.544443 on 1 procs for 517 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.496281349 -515.505225589 -515.505225589 Force two-norm initial, final = 1.40665 2.78429e-10 Force max component initial, final = 1.32586 5.7104e-11 Final line search alpha, max atom move = 1 5.7104e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44975 | 0.44975 | 0.44975 | 0.0 | 82.61 Neigh | 0.032322 | 0.032322 | 0.032322 | 0.0 | 5.94 Comm | 0.016195 | 0.016195 | 0.016195 | 0.0 | 2.97 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.10 Other | | 0.04555 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 978540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978540 -515.39046 -515.39046 556.53776 -101.7444 79.180521 1692.1772 -515.39046 0 978600 -515.39913 -515.39913 53.449569 90.223589 46.560717 23.564402 -515.39913 0 978700 -515.39931 -515.39931 0.11371875 0.098883951 -0.42780625 0.67007853 -515.39931 0 978800 -515.39932 -515.39932 0.91813374 0.46019077 1.5778435 0.71636692 -515.39932 0 978900 -515.39932 -515.39932 -0.076879604 -0.1909403 -0.30543378 0.26573527 -515.39932 0 979000 -515.39932 -515.39932 -0.038556102 -0.0021331373 -0.12233813 0.0088029604 -515.39932 0 979100 -515.39932 -515.39932 -0.00077583285 0.00078205772 -0.003770527 0.00066097074 -515.39932 0 979200 -515.39932 -515.39932 -0.00035175633 -0.0012640008 -0.00050942825 0.00071816003 -515.39932 0 979300 -515.39932 -515.39932 4.3428751e-07 -1.9755788e-05 -2.3998899e-05 4.5057549e-05 -515.39932 0 979400 -515.39932 -515.39932 -5.7028669e-08 -4.2106745e-08 -8.4482565e-08 -4.4496698e-08 -515.39932 0 979427 -515.39932 -515.39932 -9.1905853e-09 -3.3921875e-09 -2.3349708e-08 -8.2986053e-10 -515.39932 0 Loop time of 0.884549 on 1 procs for 887 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.3904566 -515.399315333 -515.399315333 Force two-norm initial, final = 1.41705 2.11801e-11 Force max component initial, final = 1.33944 1.84899e-11 Final line search alpha, max atom move = 1 1.84899e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75163 | 0.75163 | 0.75163 | 0.0 | 84.97 Neigh | 0.035104 | 0.035104 | 0.035104 | 0.0 | 3.97 Comm | 0.024951 | 0.024951 | 0.024951 | 0.0 | 2.82 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.09 Other | | 0.07188 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 979427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979427 -515.43846 -515.43846 -241.90939 -67.419688 48.477318 -706.7858 -515.43846 0 979500 -515.43988 -515.43988 5.0962312 3.9679801 6.3949681 4.9257454 -515.43988 0 979600 -515.43991 -515.43991 -1.5454364 -1.2406748 -1.6758966 -1.719738 -515.43991 0 979700 -515.43991 -515.43991 -0.069661635 -0.085782519 -0.014662721 -0.10853966 -515.43991 0 979800 -515.43991 -515.43991 -7.0421262e-05 5.1482715e-05 0.00027383068 -0.00053657718 -515.43991 0 979896 -515.43991 -515.43991 1.1384439e-07 1.5238545e-06 -1.5791561e-06 3.9683474e-07 -515.43991 0 Loop time of 0.481975 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 = -515.438464299 -515.439910531 -515.439910531 Force two-norm initial, final = 0.587422 2.94305e-09 Force max component initial, final = 0.5597 1.25024e-09 Final line search alpha, max atom move = 1 1.25024e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39931 | 0.39931 | 0.39931 | 0.0 | 82.85 Neigh | 0.028728 | 0.028728 | 0.028728 | 0.0 | 5.96 Comm | 0.014129 | 0.014129 | 0.014129 | 0.0 | 2.93 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.10 Other | | 0.03925 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 979896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979896 -515.33698 -515.33698 539.9462 -79.328745 109.43571 1589.7317 -515.33698 0 979900 -515.34092 -515.34092 -1541.297 -1963.1721 -2429.0628 -231.65609 -515.34092 0 980000 -515.3445 -515.3445 -8.628138 -19.815924 15.29976 -21.36825 -515.3445 0 980100 -515.34452 -515.34452 -0.098859167 -0.01330315 -0.35508231 0.071807963 -515.34452 0 980200 -515.34452 -515.34452 0.029367898 0.039547739 0.035145279 0.013410677 -515.34452 0 980295 -515.34452 -515.34452 0.002393311 0.00241514 0.0024263963 0.0023383965 -515.34452 0 Loop time of 0.396435 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336980892 -515.344519047 -515.344519047 Force two-norm initial, final = 1.32891 3.65452e-06 Force max component initial, final = 1.25866 1.92181e-06 Final line search alpha, max atom move = 1 1.92181e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32567 | 0.32567 | 0.32567 | 0.0 | 82.15 Neigh | 0.027294 | 0.027294 | 0.027294 | 0.0 | 6.88 Comm | 0.011643 | 0.011643 | 0.011643 | 0.0 | 2.94 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.09 Other | | 0.03139 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 980295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980295 -515.25526 -515.25526 361.30963 -207.73068 0.63184269 1291.0277 -515.25526 0 980300 -515.25877 -515.25877 -397.28184 -299.47158 -380.98714 -511.3868 -515.25877 0 980400 -515.26035 -515.26035 -4.6062514 -8.5774455 -6.8031522 1.5618437 -515.26035 0 980500 -515.26038 -515.26038 1.6408937 -2.2102444 4.5194648 2.6134609 -515.26038 0 980600 -515.26038 -515.26038 0.28101366 0.37799991 0.43403324 0.031007824 -515.26038 0 980688 -515.26038 -515.26038 0.0053715241 0.0023706857 0.00059628875 0.013147598 -515.26038 0 Loop time of 0.421054 on 1 procs for 393 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.255260586 -515.260383287 -515.260383287 Force two-norm initial, final = 1.0918 1.08132e-05 Force max component initial, final = 1.02258 1.04128e-05 Final line search alpha, max atom move = 1 1.04128e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32902 | 0.32902 | 0.32902 | 0.0 | 78.14 Neigh | 0.046085 | 0.046085 | 0.046085 | 0.0 | 10.95 Comm | 0.013262 | 0.013262 | 0.013262 | 0.0 | 3.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.08 Other | | 0.03226 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 980688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980688 -515.18519 -515.18519 310.41855 -158.62159 -7.5524169 1097.4297 -515.18519 0 980700 -515.18821 -515.18821 -46.473617 -71.378805 -118.80775 50.765705 -515.18821 0 980800 -515.18891 -515.18891 -4.7467392 -32.425084 36.185848 -18.000981 -515.18891 0 980900 -515.18893 -515.18893 -0.29140527 -0.1094558 -0.11129585 -0.65346416 -515.18893 0 981000 -515.18893 -515.18893 -0.13359962 -0.2803911 -0.028805817 -0.091601934 -515.18893 0 981029 -515.18893 -515.18893 0.057930109 0.042986174 0.078891135 0.051913017 -515.18893 0 Loop time of 0.342049 on 1 procs for 341 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.185194913 -515.188934775 -515.188934775 Force two-norm initial, final = 0.926403 0.000111121 Force max component initial, final = 0.869495 6.25219e-05 Final line search alpha, max atom move = 1 6.25219e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28022 | 0.28022 | 0.28022 | 0.0 | 81.92 Neigh | 0.023452 | 0.023452 | 0.023452 | 0.0 | 6.86 Comm | 0.010276 | 0.010276 | 0.010276 | 0.0 | 3.00 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.09 Other | | 0.02771 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 981029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981029 -515.12913 -515.12913 269.57346 -88.124223 -4.6917961 901.53641 -515.12913 0 981100 -515.13159 -515.13159 -24.896714 13.679508 -57.557251 -30.812398 -515.13159 0 981200 -515.13165 -515.13165 1.9694528 4.6438028 0.53187536 0.73268036 -515.13165 0 981300 -515.13165 -515.13165 0.67550103 1.7901157 -0.0064192046 0.24280661 -515.13165 0 981400 -515.13165 -515.13165 0.034928261 0.033578002 -0.039161294 0.11036808 -515.13165 0 981500 -515.13165 -515.13165 0.033139852 0.036121276 0.026228677 0.037069601 -515.13165 0 981600 -515.13165 -515.13165 -0.00098728651 -0.00092999004 -0.00096731852 -0.001064551 -515.13165 0 981683 -515.13165 -515.13165 -5.5722817e-06 -3.5813743e-06 -6.3544648e-06 -6.7810061e-06 -515.13165 0 Loop time of 0.654863 on 1 procs for 654 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.129125983 -515.131652405 -515.131652405 Force two-norm initial, final = 0.756826 1.15388e-08 Force max component initial, final = 0.714474 5.37376e-09 Final line search alpha, max atom move = 1 5.37376e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55082 | 0.55082 | 0.55082 | 0.0 | 84.11 Neigh | 0.031081 | 0.031081 | 0.031081 | 0.0 | 4.75 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 2.87 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.09 Other | | 0.05345 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981683 -515.08793 -515.08793 227.59259 -6.4989881 -4.1524401 693.42919 -515.08793 0 981700 -515.08925 -515.08925 -39.887421 -13.018333 144.31192 -250.95585 -515.08925 0 981800 -515.08943 -515.08943 1.5670583 3.8521676 0.34966476 0.49934247 -515.08943 0 981900 -515.08944 -515.08944 -1.111925 -0.64513785 -2.0492683 -0.64136882 -515.08944 0 982000 -515.08944 -515.08944 -1.2122699 -0.73087536 -1.1399656 -1.7659686 -515.08944 0 982100 -515.08944 -515.08944 -0.0056553948 -0.022200431 0.0025354035 0.0026988431 -515.08944 0 982132 -515.08944 -515.08944 0.0022120884 0.028825048 0.0053562908 -0.027545073 -515.08944 0 Loop time of 0.455196 on 1 procs for 449 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.087928326 -515.089436317 -515.089436317 Force two-norm initial, final = 0.579464 3.23295e-05 Force max component initial, final = 0.549672 2.28535e-05 Final line search alpha, max atom move = 1 2.28535e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37976 | 0.37976 | 0.37976 | 0.0 | 83.43 Neigh | 0.024181 | 0.024181 | 0.024181 | 0.0 | 5.31 Comm | 0.013318 | 0.013318 | 0.013318 | 0.0 | 2.93 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.09 Other | | 0.03743 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 982132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982132 -515.06218 -515.06218 178.7841 65.1012 -4.6339645 475.88505 -515.06218 0 982200 -515.06288 -515.06288 -4.0384081 -5.1468905 -4.0288388 -2.939495 -515.06288 0 982300 -515.0629 -515.0629 0.002753325 -0.021777441 -0.034180253 0.064217669 -515.0629 0 982400 -515.0629 -515.0629 0.047210763 0.040037614 0.05949154 0.042103136 -515.0629 0 982500 -515.0629 -515.0629 0.16902608 0.0048496759 0.452106 0.050122576 -515.0629 0 982567 -515.0629 -515.0629 0.00054238857 0.00044051355 -0.0013445009 0.002531153 -515.0629 0 Loop time of 0.649409 on 1 procs for 435 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 = -515.06218064 -515.062896293 -515.062896293 Force two-norm initial, final = 0.400916 4.26815e-06 Force max component initial, final = 0.377299 2.0068e-06 Final line search alpha, max atom move = 1 2.0068e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56588 | 0.56588 | 0.56588 | 0.0 | 87.14 Neigh | 0.02275 | 0.02275 | 0.02275 | 0.0 | 3.50 Comm | 0.013449 | 0.013449 | 0.013449 | 0.0 | 2.07 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.06 Other | | 0.04684 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 982567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982567 -515.05005 -515.05005 51.985631 -41.422779 -8.6432758 206.02295 -515.05005 0 982600 -515.05018 -515.05018 -15.92733 -13.464522 -22.364359 -11.95311 -515.05018 0 982700 -515.05019 -515.05019 -0.51912065 0.26126731 -0.41556391 -1.4030653 -515.05019 0 982800 -515.05019 -515.05019 0.64953957 0.58115283 0.362395 1.0050709 -515.05019 0 982900 -515.05019 -515.05019 0.20904551 0.025885533 0.45170497 0.14954601 -515.05019 0 983000 -515.05019 -515.05019 0.020517286 0.020146971 0.022445298 0.018959589 -515.05019 0 983100 -515.05019 -515.05019 0.0029936855 -0.0019918102 0.0073165067 0.00365636 -515.05019 0 983200 -515.05019 -515.05019 0.00017096336 0.00029265601 0.00012293739 9.7296668e-05 -515.05019 0 983300 -515.05019 -515.05019 -2.8913285e-07 -1.2193089e-05 1.1758569e-05 -4.328791e-07 -515.05019 0 983360 -515.05019 -515.05019 -7.7455731e-08 -1.6648292e-07 -7.8496347e-08 1.2612071e-08 -515.05019 0 Loop time of 1.03489 on 1 procs for 793 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 = -515.050051448 -515.050191389 -515.050191389 Force two-norm initial, final = 0.175703 1.69717e-10 Force max component initial, final = 0.163366 1.32021e-10 Final line search alpha, max atom move = 1 1.32021e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86852 | 0.86852 | 0.86852 | 0.0 | 83.92 Neigh | 0.045211 | 0.045211 | 0.045211 | 0.0 | 4.37 Comm | 0.02549 | 0.02549 | 0.02549 | 0.0 | 2.46 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.09 Other | | 0.09457 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 983360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983360 -515.05013 -515.05013 -3.6315286 9.1323164 -10.902432 -9.1244704 -515.05013 0 983400 -515.05013 -515.05013 -0.17427121 0.34442948 -0.11879748 -0.74844562 -515.05013 0 983500 -515.05013 -515.05013 -0.053354923 0.0066515157 -0.28404134 0.11732505 -515.05013 0 983600 -515.05013 -515.05013 -0.017391158 -0.017894603 0.016472089 -0.050750959 -515.05013 0 983700 -515.05013 -515.05013 -0.0019052068 0.0054923386 -0.012899234 0.0016912752 -515.05013 0 983706 -515.05013 -515.05013 -0.0048024227 -0.015665243 0.0057178669 -0.0044598918 -515.05013 0 Loop time of 0.411666 on 1 procs for 346 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.050133107 -515.050133276 -515.050133276 Force two-norm initial, final = 0.0134527 1.42007e-05 Force max component initial, final = 0.0086455 1.24223e-05 Final line search alpha, max atom move = 1 1.24223e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3613 | 0.3613 | 0.3613 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011159 | 0.011159 | 0.011159 | 0.0 | 2.71 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.09 Other | | 0.03871 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 983706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983706 -515.06259 -515.06259 -57.686877 58.974928 -12.903975 -219.13158 -515.06259 0 983800 -515.06274 -515.06274 3.9004336 1.8582981 2.1399976 7.7030052 -515.06274 0 983900 -515.06274 -515.06274 0.69876686 0.040667819 0.52315328 1.5324795 -515.06274 0 984000 -515.06274 -515.06274 0.31674222 -0.15124815 0.41589062 0.6855842 -515.06274 0 984100 -515.06274 -515.06274 0.13940543 -0.36379074 0.56901385 0.2129932 -515.06274 0 984200 -515.06274 -515.06274 0.053649653 0.21024405 -0.089774928 0.040479832 -515.06274 0 984300 -515.06274 -515.06274 0.0095078145 0.01717824 0.019611628 -0.0082664245 -515.06274 0 984395 -515.06274 -515.06274 -0.0019672691 -0.0014819292 -0.00066154141 -0.0037583366 -515.06274 0 Loop time of 0.797822 on 1 procs for 689 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.062589148 -515.062743386 -515.062743386 Force two-norm initial, final = 0.188836 7.58082e-06 Force max component initial, final = 0.173768 2.98036e-06 Final line search alpha, max atom move = 1 2.98036e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68679 | 0.68679 | 0.68679 | 0.0 | 86.08 Neigh | 0.014426 | 0.014426 | 0.014426 | 0.0 | 1.81 Comm | 0.022343 | 0.022343 | 0.022343 | 0.0 | 2.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.10 Other | | 0.07331 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984395 -515.0886 -515.0886 -177.12453 -45.054922 -15.808639 -470.51004 -515.0886 0 984400 -515.08908 -515.08908 -28.763676 102.16364 40.843959 -229.29863 -515.08908 0 984500 -515.08932 -515.08932 -0.45650465 -10.217192 15.030028 -6.1823492 -515.08932 0 984600 -515.08932 -515.08932 2.3665996 1.1433631 2.1884504 3.7679854 -515.08932 0 984700 -515.08932 -515.08932 0.059284072 -0.090117499 -0.041271671 0.30924139 -515.08932 0 984800 -515.08932 -515.08932 -8.2357519e-05 -0.0023138285 0.0018288142 0.00023794172 -515.08932 0 984900 -515.08932 -515.08932 3.9802107e-05 4.2354783e-05 4.3773877e-05 3.3277663e-05 -515.08932 0 984989 -515.08932 -515.08932 4.346015e-08 -6.9112823e-08 -1.287655e-07 3.2825877e-07 -515.08932 0 Loop time of 0.719845 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.088595626 -515.089324985 -515.089324985 Force two-norm initial, final = 0.394323 3.33933e-10 Force max component initial, final = 0.373088 2.60289e-10 Final line search alpha, max atom move = 1 2.60289e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59794 | 0.59794 | 0.59794 | 0.0 | 83.06 Neigh | 0.035484 | 0.035484 | 0.035484 | 0.0 | 4.93 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 2.95 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.09 Other | | 0.06436 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 984989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984989 -515.13019 -515.13019 -220.44451 17.52687 -14.880975 -663.97944 -515.13019 0 985000 -515.13131 -515.13131 -129.86534 -93.570011 -292.83668 -3.1893346 -515.13131 0 985100 -515.13168 -515.13168 2.9952667 -1.4486637 9.6032209 0.83124305 -515.13168 0 985200 -515.13168 -515.13168 0.18349868 0.15598085 0.71608801 -0.32157281 -515.13168 0 985300 -515.13168 -515.13168 1.9655854 1.846753 1.1167242 2.9332791 -515.13168 0 985400 -515.13168 -515.13168 0.012721005 -0.060040977 -0.17726194 0.27546594 -515.13168 0 985500 -515.13168 -515.13168 0.05294149 0.095599601 0.048263449 0.01496142 -515.13168 0 985541 -515.13168 -515.13168 -0.016313363 -0.018640645 -0.013318335 -0.016981108 -515.13168 0 Loop time of 0.668486 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.130189998 -515.131679732 -515.131679732 Force two-norm initial, final = 0.554791 2.96383e-05 Force max component initial, final = 0.52642 1.47758e-05 Final line search alpha, max atom move = 1 1.47758e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54991 | 0.54991 | 0.54991 | 0.0 | 82.26 Neigh | 0.038429 | 0.038429 | 0.038429 | 0.0 | 5.75 Comm | 0.020028 | 0.020028 | 0.020028 | 0.0 | 3.00 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.09 Other | | 0.05933 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985541 -515.18677 -515.18677 -251.89805 95.472342 -12.3957 -838.77078 -515.18677 0 985600 -515.18913 -515.18913 44.601215 -29.288732 109.83509 53.257283 -515.18913 0 985700 -515.18921 -515.18921 0.47463813 -1.7179768 2.0236019 1.1182893 -515.18921 0 985800 -515.18921 -515.18921 1.5562382 1.8290174 0.91710956 1.9225877 -515.18921 0 985900 -515.18921 -515.18921 -0.22524333 -1.0378901 0.51343615 -0.151276 -515.18921 0 986000 -515.18921 -515.18921 -0.0079607488 -0.038619143 0.0044605632 0.010276333 -515.18921 0 986100 -515.18921 -515.18921 -0.0070031766 -0.043819325 0.0085278383 0.014281957 -515.18921 0 986200 -515.18921 -515.18921 -0.0018551424 -0.0032636893 -0.0012739105 -0.0010278274 -515.18921 0 986300 -515.18921 -515.18921 -5.0864824e-06 7.5215362e-05 5.4015283e-05 -0.00014449009 -515.18921 0 986397 -515.18921 -515.18921 4.8273562e-07 -1.0092603e-06 1.908647e-06 5.4882019e-07 -515.18921 0 Loop time of 1.04036 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 = -515.186768986 -515.189208441 -515.189208441 Force two-norm initial, final = 0.705278 1.82735e-09 Force max component initial, final = 0.664871 1.51259e-09 Final line search alpha, max atom move = 1 1.51259e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86373 | 0.86373 | 0.86373 | 0.0 | 83.02 Neigh | 0.051958 | 0.051958 | 0.051958 | 0.0 | 4.99 Comm | 0.030777 | 0.030777 | 0.030777 | 0.0 | 2.96 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.10 Other | | 0.09274 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 986397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986397 -515.25748 -515.25748 -280.42144 162.16965 -7.7182105 -995.71576 -515.25748 0 986400 -515.25825 -515.25825 60.591711 -946.32497 -175.6885 1303.7886 -515.25825 0 986500 -515.26097 -515.26097 -16.976304 -21.543705 -54.529314 25.144108 -515.26097 0 986600 -515.26102 -515.26102 7.8900015 11.15461 4.1270317 8.3883631 -515.26102 0 986700 -515.26102 -515.26102 -1.7610501 -0.027246044 -0.27991418 -4.9759901 -515.26102 0 986800 -515.26102 -515.26102 -0.68341412 0.30981753 -0.99755525 -1.3625046 -515.26102 0 986900 -515.26102 -515.26102 -0.027743586 -0.035606056 -0.038785638 -0.0088390633 -515.26102 0 987000 -515.26102 -515.26102 -0.0017284422 -0.0041802551 -1.2946126e-05 -0.00099212527 -515.26102 0 987100 -515.26102 -515.26102 -0.0022478502 -0.0055649394 -0.0036150045 0.0024363934 -515.26102 0 987200 -515.26102 -515.26102 -1.6810163e-06 -2.1377165e-06 8.9187636e-07 -3.7972089e-06 -515.26102 0 987300 -515.26102 -515.26102 -2.9317059e-08 -1.4563433e-07 4.2752543e-08 1.4930607e-08 -515.26102 0 987313 -515.26102 -515.26102 7.1339038e-09 7.872002e-09 8.9786171e-09 4.5510924e-09 -515.26102 0 Loop time of 1.1221 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.257483504 -515.261018641 -515.261018641 Force two-norm initial, final = 0.843048 1.20369e-11 Force max component initial, final = 0.789097 7.11368e-12 Final line search alpha, max atom move = 1 7.11368e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9125 | 0.9125 | 0.9125 | 0.0 | 81.32 Neigh | 0.077075 | 0.077075 | 0.077075 | 0.0 | 6.87 Comm | 0.034136 | 0.034136 | 0.034136 | 0.0 | 3.04 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.09 Other | | 0.09714 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 142 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 : 987313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987313 -515.34089 -515.34089 -322.85271 198.04461 -28.347707 -1138.255 -515.34089 0 987400 -515.34557 -515.34557 -49.850496 -79.627762 -67.584481 -2.3392447 -515.34557 0 987500 -515.34562 -515.34562 1.119512 0.89892156 -0.5442103 3.0038247 -515.34562 0 987600 -515.34562 -515.34562 0.85776463 1.742614 1.5914748 -0.76079493 -515.34562 0 987700 -515.34562 -515.34562 -0.081726122 -0.056731213 -0.1565444 -0.031902748 -515.34562 0 987800 -515.34562 -515.34562 -0.0017178097 -0.0014163609 -0.001893214 -0.0018438543 -515.34562 0 987900 -515.34562 -515.34562 -0.00013409521 -0.00013128294 -0.00014950901 -0.00012149367 -515.34562 0 988000 -515.34562 -515.34562 -4.14954e-06 -1.2083179e-05 1.7579259e-05 -1.7944701e-05 -515.34562 0 988100 -515.34562 -515.34562 1.3596455e-08 2.8135625e-08 2.6029546e-09 1.0050785e-08 -515.34562 0 988107 -515.34562 -515.34562 8.6267961e-09 6.9894352e-09 1.0140274e-08 8.7506785e-09 -515.34562 0 Loop time of 0.939461 on 1 procs for 794 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.340894544 -515.345620618 -515.345620618 Force two-norm initial, final = 0.966593 1.46125e-11 Force max component initial, final = 0.901823 8.0318e-12 Final line search alpha, max atom move = 1 8.0318e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79227 | 0.79227 | 0.79227 | 0.0 | 84.33 Neigh | 0.034252 | 0.034252 | 0.034252 | 0.0 | 3.65 Comm | 0.027082 | 0.027082 | 0.027082 | 0.0 | 2.88 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.10 Other | | 0.08477 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 988107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988107 -515.43504 -515.43504 -442.69859 81.402465 -106.86644 -1302.6318 -515.43504 0 988200 -515.44127 -515.44127 76.189432 116.08568 58.684244 53.798374 -515.44127 0 988300 -515.44133 -515.44133 1.7505154 -3.8863407 2.8262228 6.311664 -515.44133 0 988400 -515.44133 -515.44133 -0.60920561 -0.53602409 -1.9855417 0.69394891 -515.44133 0 988500 -515.44133 -515.44133 0.1182239 -0.11790141 0.19299866 0.27957444 -515.44133 0 988600 -515.44133 -515.44133 -0.0047559149 -0.0049796261 -0.0063245587 -0.0029635599 -515.44133 0 988686 -515.44133 -515.44133 -8.0827067e-05 -0.00021983774 -0.00026317161 0.00024052815 -515.44133 0 Loop time of 0.739509 on 1 procs for 579 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 = -515.435043689 -515.441333256 -515.441333256 Force two-norm initial, final = 1.09695 3.36433e-07 Force max component initial, final = 1.03176 2.08376e-07 Final line search alpha, max atom move = 1 2.08376e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58757 | 0.58757 | 0.58757 | 0.0 | 79.45 Neigh | 0.069304 | 0.069304 | 0.069304 | 0.0 | 9.37 Comm | 0.021257 | 0.021257 | 0.021257 | 0.0 | 2.87 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.06063 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 988686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988686 -515.53826 -515.53826 -498.05634 81.158059 -95.747383 -1479.5797 -515.53826 0 988700 -515.54478 -515.54478 -468.53284 -280.75305 -589.23221 -535.61326 -515.54478 0 988800 -515.54583 -515.54583 -5.9494084 9.5155557 -4.409085 -22.954696 -515.54583 0 988900 -515.54584 -515.54584 -1.4352273 -0.33105922 -2.3919756 -1.582647 -515.54584 0 989000 -515.54584 -515.54584 -1.1946709 -2.1652735 -1.4090398 -0.0096993633 -515.54584 0 989100 -515.54585 -515.54585 0.26858974 0.34635742 0.24486947 0.21454234 -515.54585 0 989200 -515.54585 -515.54585 0.069817515 0.033847999 0.069943426 0.10566112 -515.54585 0 989300 -515.54585 -515.54585 0.20699055 0.14505662 0.73297433 -0.2570593 -515.54585 0 989400 -515.54585 -515.54585 -0.0058958473 0.051361245 -0.069113993 6.5205366e-05 -515.54585 0 989433 -515.54585 -515.54585 -0.01592605 0.052596482 -0.13204943 0.031674802 -515.54585 0 Loop time of 0.930261 on 1 procs for 747 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 = -515.538263285 -515.545845242 -515.545845242 Force two-norm initial, final = 1.23666 0.000118499 Force max component initial, final = 1.17147 0.000104511 Final line search alpha, max atom move = 1 0.000104511 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74943 | 0.74943 | 0.74943 | 0.0 | 80.56 Neigh | 0.056043 | 0.056043 | 0.056043 | 0.0 | 6.02 Comm | 0.027381 | 0.027381 | 0.027381 | 0.0 | 2.94 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.10 Other | | 0.09633 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 989433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989433 -515.64675 -515.64675 -560.39705 51.432021 -74.818483 -1657.8047 -515.64675 0 989500 -515.65495 -515.65495 -3.370287 -95.633673 199.71038 -114.18757 -515.65495 0 989600 -515.65518 -515.65518 -2.195541 -0.70886162 -2.7526274 -3.125134 -515.65518 0 989700 -515.65519 -515.65519 -1.0039054 -2.7968905 0.90023107 -1.1150567 -515.65519 0 989800 -515.65519 -515.65519 -0.45408741 0.11058119 -1.0618735 -0.41096996 -515.65519 0 989900 -515.65519 -515.65519 0.20904642 0.46093553 -0.0042561951 0.17045994 -515.65519 0 990000 -515.65519 -515.65519 0.13206144 0.26515947 0.097767444 0.033257414 -515.65519 0 990100 -515.65519 -515.65519 0.17223773 0.5029403 -0.034153463 0.047926363 -515.65519 0 990200 -515.65519 -515.65519 0.0085652724 0.0058037918 -0.21288477 0.2327768 -515.65519 0 990300 -515.65519 -515.65519 -0.0057957624 -0.005362033 -0.0066451556 -0.0053800984 -515.65519 0 990324 -515.65519 -515.65519 -0.0004410077 0.0068759804 0.007692081 -0.015891084 -515.65519 0 Loop time of 1.215 on 1 procs for 891 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 = -515.646753686 -515.655186639 -515.655186639 Force two-norm initial, final = 1.37257 1.61851e-05 Force max component initial, final = 1.31204 1.25784e-05 Final line search alpha, max atom move = 1 1.25784e-05 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.046 | 1.046 | 1.046 | 0.0 | 86.09 Neigh | 0.045386 | 0.045386 | 0.045386 | 0.0 | 3.74 Comm | 0.030276 | 0.030276 | 0.030276 | 0.0 | 2.49 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.09 Other | | 0.09205 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 990324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990324 -515.75213 -515.75213 -509.07365 42.604009 -40.162231 -1529.6627 -515.75213 0 990400 -515.75912 -515.75912 -10.77488 -36.989657 10.621288 -5.9562705 -515.75912 0 990500 -515.75925 -515.75925 -21.457665 -22.143354 -22.418394 -19.811248 -515.75925 0 990600 -515.75925 -515.75925 -0.50793393 0.55480113 0.31444741 -2.3930503 -515.75925 0 990700 -515.75925 -515.75925 0.26538204 0.21168297 0.82036017 -0.23589701 -515.75925 0 990800 -515.75925 -515.75925 -0.00095099262 -0.0018615225 -0.009804785 0.0088133297 -515.75925 0 990868 -515.75925 -515.75925 -0.00010751778 -0.00012445012 -0.00014018344 -5.7919771e-05 -515.75925 0 Loop time of 0.68105 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 = -515.752132348 -515.759254289 -515.759254289 Force two-norm initial, final = 1.26619 2.23444e-07 Force max component initial, final = 1.21012 1.1086e-07 Final line search alpha, max atom move = 1 1.1086e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55224 | 0.55224 | 0.55224 | 0.0 | 81.09 Neigh | 0.048352 | 0.048352 | 0.048352 | 0.0 | 7.10 Comm | 0.020734 | 0.020734 | 0.020734 | 0.0 | 3.04 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.10 Other | | 0.05894 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 990868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990868 -515.84098 -515.84098 -408.33751 7.8117425 8.0367917 -1240.8611 -515.84098 0 990900 -515.84529 -515.84529 -200.96033 -85.540955 -238.46378 -278.87624 -515.84529 0 991000 -515.84565 -515.84565 7.6254667 2.8227436 12.946234 7.1074229 -515.84565 0 991100 -515.84565 -515.84565 0.97077763 0.9616366 1.537056 0.41364025 -515.84565 0 991200 -515.84565 -515.84565 0.62756969 0.60602089 0.3879839 0.88870426 -515.84565 0 991300 -515.84565 -515.84565 0.29652475 0.18040821 0.41163719 0.29752885 -515.84565 0 991400 -515.84565 -515.84565 -0.059618834 -0.017363502 -0.17398351 0.012490513 -515.84565 0 991482 -515.84565 -515.84565 0.0081708267 0.033046887 0.00070083623 -0.0092352433 -515.84565 0 Loop time of 0.744677 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.840981389 -515.845651845 -515.845651845 Force two-norm initial, final = 1.02754 2.75222e-05 Force max component initial, final = 0.981287 2.61233e-05 Final line search alpha, max atom move = 1 2.61233e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60765 | 0.60765 | 0.60765 | 0.0 | 81.60 Neigh | 0.048601 | 0.048601 | 0.048601 | 0.0 | 6.53 Comm | 0.022848 | 0.022848 | 0.022848 | 0.0 | 3.07 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.06475 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 991482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991482 -515.90041 -515.90041 -269.75267 -55.828222 68.655802 -822.0856 -515.90041 0 991500 -515.90211 -515.90211 26.475545 -31.175357 15.261375 95.340618 -515.90211 0 991600 -515.9024 -515.9024 10.610454 14.836221 11.76019 5.2349517 -515.9024 0 991700 -515.90241 -515.90241 1.6289702 1.1440536 2.4430038 1.2998531 -515.90241 0 991800 -515.90241 -515.90241 -1.7318213 -2.6814632 -1.5802697 -0.93373103 -515.90241 0 991900 -515.90241 -515.90241 0.0063267089 0.04774612 0.032753606 -0.061519598 -515.90241 0 992000 -515.90241 -515.90241 0.005277588 0.01417663 0.018714976 -0.017058842 -515.90241 0 992100 -515.90241 -515.90241 -0.0016701007 -0.0018457381 -0.0005283864 -0.0026361774 -515.90241 0 992200 -515.90241 -515.90241 1.2027317e-05 1.6805547e-05 1.3701074e-05 5.5753295e-06 -515.90241 0 992300 -515.90241 -515.90241 -3.9132555e-08 -2.9855263e-08 -4.8002035e-08 -3.9540368e-08 -515.90241 0 992367 -515.90241 -515.90241 1.027511e-09 8.7290911e-10 2.1487547e-09 6.0869299e-11 -515.90241 0 Loop time of 1.04953 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900413325 -515.902414064 -515.902414064 Force two-norm initial, final = 0.684198 3.44462e-12 Force max component initial, final = 0.649934 1.69842e-12 Final line search alpha, max atom move = 1 1.69842e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87182 | 0.87182 | 0.87182 | 0.0 | 83.07 Neigh | 0.05187 | 0.05187 | 0.05187 | 0.0 | 4.94 Comm | 0.031406 | 0.031406 | 0.031406 | 0.0 | 2.99 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.10 Other | | 0.09319 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 992367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992367 -515.92121 -515.92121 -102.74679 -134.94362 135.74307 -309.03983 -515.92121 0 992400 -515.92144 -515.92144 -3.2923795 -6.9610709 11.735351 -14.651419 -515.92144 0 992500 -515.92146 -515.92146 -0.2601566 0.71894853 -0.3776031 -1.1218152 -515.92146 0 992600 -515.92146 -515.92146 -0.41396067 -0.25049313 1.0012348 -1.9926237 -515.92146 0 992700 -515.92146 -515.92146 0.71991393 0.33510996 1.335789 0.48884282 -515.92146 0 992800 -515.92146 -515.92146 -0.0090281087 0.053343009 -0.12021479 0.03978745 -515.92146 0 992900 -515.92146 -515.92146 -0.020391144 -0.034953093 -0.015471665 -0.010748673 -515.92146 0 992990 -515.92146 -515.92146 -0.0061461682 -0.0070573541 -0.0057072067 -0.0056739439 -515.92146 0 Loop time of 0.734841 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.921205593 -515.921464905 -515.921464905 Force two-norm initial, final = 0.296048 9.86766e-06 Force max component initial, final = 0.244281 5.57835e-06 Final line search alpha, max atom move = 1 5.57835e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62626 | 0.62626 | 0.62626 | 0.0 | 85.22 Neigh | 0.020492 | 0.020492 | 0.020492 | 0.0 | 2.79 Comm | 0.02102 | 0.02102 | 0.02102 | 0.0 | 2.86 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.10 Other | | 0.06623 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992990 -515.90214 -515.90214 13.536216 -280.08553 127.7497 192.94448 -515.90214 0 993000 -515.90228 -515.90228 -28.140572 13.113976 -37.997513 -59.53818 -515.90228 0 993100 -515.9023 -515.9023 -3.2206483 -4.9093623 -5.7162356 0.96365289 -515.9023 0 993200 -515.9023 -515.9023 -2.3119616 -3.4486309 -0.79644006 -2.6908137 -515.9023 0 993300 -515.9023 -515.9023 0.31925729 -0.53678805 -0.61406094 2.1086209 -515.9023 0 993400 -515.9023 -515.9023 0.13628569 0.29912663 -0.0059815005 0.11571194 -515.9023 0 993500 -515.9023 -515.9023 0.18315276 0.16607405 0.13843428 0.24494994 -515.9023 0 993600 -515.9023 -515.9023 0.011902091 -0.020412581 -0.048022229 0.10414108 -515.9023 0 993700 -515.9023 -515.9023 0.00084101924 0.0022443195 -4.6801814e-05 0.00032554008 -515.9023 0 993800 -515.9023 -515.9023 5.4131126e-06 2.2114294e-06 1.5150862e-05 -1.1229534e-06 -515.9023 0 993900 -515.9023 -515.9023 2.1998256e-08 -8.4240932e-09 1.681664e-07 -9.3747535e-08 -515.9023 0 993925 -515.9023 -515.9023 2.397921e-08 3.3060185e-08 2.9219587e-08 9.6578578e-09 -515.9023 0 Loop time of 1.08224 on 1 procs for 935 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.902144025 -515.902304383 -515.902304383 Force two-norm initial, final = 0.293081 3.61108e-11 Force max component initial, final = 0.22138 2.61349e-11 Final line search alpha, max atom move = 1 2.61349e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94068 | 0.94068 | 0.94068 | 0.0 | 86.92 Neigh | 0.0088377 | 0.0088377 | 0.0088377 | 0.0 | 0.82 Comm | 0.029657 | 0.029657 | 0.029657 | 0.0 | 2.74 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.09 Other | | 0.1018 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 993925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993925 -515.84998 -515.84998 163.07401 -321.28985 146.8867 663.62518 -515.84998 0 994000 -515.85136 -515.85136 -8.5670467 11.46808 -25.178308 -11.990912 -515.85136 0 994100 -515.85139 -515.85139 -0.22482825 0.10222158 -0.28602823 -0.4906781 -515.85139 0 994200 -515.85139 -515.85139 -0.083100268 -0.15371702 -0.15820436 0.062620573 -515.85139 0 994300 -515.85139 -515.85139 -0.039622849 -0.35182907 -0.058645236 0.29160576 -515.85139 0 994400 -515.85139 -515.85139 -0.001004453 -0.00015214374 -0.0031597886 0.00029857349 -515.85139 0 994500 -515.85139 -515.85139 -1.4394699e-05 -5.6525389e-05 4.5482814e-05 -3.2141523e-05 -515.85139 0 994581 -515.85139 -515.85139 1.1299034e-07 1.4122417e-07 2.4815219e-07 -5.0405323e-08 -515.85139 0 Loop time of 0.807946 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849981587 -515.851387452 -515.851387452 Force two-norm initial, final = 0.620906 5.36297e-10 Force max component initial, final = 0.524538 1.96148e-10 Final line search alpha, max atom move = 1 1.96148e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68017 | 0.68017 | 0.68017 | 0.0 | 84.18 Neigh | 0.031319 | 0.031319 | 0.031319 | 0.0 | 3.88 Comm | 0.023222 | 0.023222 | 0.023222 | 0.0 | 2.87 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.10 Other | | 0.0723 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 994581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994581 -515.77566 -515.77566 294.15557 -325.78704 186.32427 1021.9295 -515.77566 0 994600 -515.7784 -515.7784 -31.409381 -106.83615 -27.697544 40.305547 -515.7784 0 994700 -515.77877 -515.77877 1.1069262 -4.3085053 5.6029375 2.0263464 -515.77877 0 994800 -515.77878 -515.77878 0.18376982 0.11720215 0.83066637 -0.39655906 -515.77878 0 994900 -515.77878 -515.77878 0.0020720272 -0.46287889 0.074518588 0.39457638 -515.77878 0 995000 -515.77878 -515.77878 0.00084306493 -0.0073714426 -0.00046402029 0.010364658 -515.77878 0 995100 -515.77878 -515.77878 -1.5652363e-05 -2.7517112e-05 -5.1980921e-05 3.2540943e-05 -515.77878 0 995200 -515.77878 -515.77878 -1.3836062e-05 -9.4243884e-06 -1.56934e-05 -1.6390398e-05 -515.77878 0 995300 -515.77878 -515.77878 5.912127e-07 5.9656999e-07 6.0997011e-07 5.6709801e-07 -515.77878 0 995381 -515.77878 -515.77878 -1.3760391e-08 -1.6181952e-08 -5.2155094e-09 -1.9883712e-08 -515.77878 0 Loop time of 0.971241 on 1 procs for 800 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775661375 -515.778784992 -515.778784992 Force two-norm initial, final = 0.902083 2.59055e-11 Force max component initial, final = 0.807835 1.57161e-11 Final line search alpha, max atom move = 1 1.57161e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81637 | 0.81637 | 0.81637 | 0.0 | 84.05 Neigh | 0.037432 | 0.037432 | 0.037432 | 0.0 | 3.85 Comm | 0.028399 | 0.028399 | 0.028399 | 0.0 | 2.92 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.10 Other | | 0.08788 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995381 -515.69147 -515.69147 380.10956 -294.44152 203.32506 1231.4451 -515.69147 0 995400 -515.69528 -515.69528 -37.757397 -134.4906 22.805587 -1.5871718 -515.69528 0 995500 -515.69582 -515.69582 -1.8691921 6.4216576 -24.952274 12.92304 -515.69582 0 995600 -515.69583 -515.69583 -0.75177882 -0.82517977 -0.23539048 -1.1947662 -515.69583 0 995700 -515.69583 -515.69583 -0.72794172 -1.1280841 -0.91901434 -0.13672675 -515.69583 0 995800 -515.69583 -515.69583 -0.014841723 -0.0054613515 -0.022226847 -0.01683697 -515.69583 0 995900 -515.69583 -515.69583 -0.032877585 -0.039250041 -0.040892254 -0.01849046 -515.69583 0 996000 -515.69583 -515.69583 -0.0046439005 -0.013608938 -0.013226078 0.012903314 -515.69583 0 996100 -515.69583 -515.69583 -0.0017990126 -0.0011554433 -0.0012219872 -0.0030196075 -515.69583 0 996170 -515.69583 -515.69583 3.774754e-06 3.8119975e-06 3.7071355e-06 3.8051291e-06 -515.69583 0 Loop time of 0.928649 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 = -515.691468061 -515.695828019 -515.695828019 Force two-norm initial, final = 1.06319 5.3168e-09 Force max component initial, final = 0.973646 3.01528e-09 Final line search alpha, max atom move = 1 3.01528e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78472 | 0.78472 | 0.78472 | 0.0 | 84.50 Neigh | 0.032205 | 0.032205 | 0.032205 | 0.0 | 3.47 Comm | 0.026738 | 0.026738 | 0.026738 | 0.0 | 2.88 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.10 Other | | 0.08387 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996170 -515.60786 -515.60786 425.70346 -228.93065 202.88335 1303.1577 -515.60786 0 996200 -515.6123 -515.6123 -7.1302939 -24.693029 -12.90749 16.209638 -515.6123 0 996300 -515.61261 -515.61261 1.9207745 3.2576897 2.9251802 -0.42054646 -515.61261 0 996400 -515.61261 -515.61261 -1.4984393 -1.9173085 -0.24449971 -2.3335097 -515.61261 0 996500 -515.61261 -515.61261 -0.15678681 -0.57821436 -0.16425597 0.2721099 -515.61261 0 996600 -515.61261 -515.61261 -0.034887174 -0.042542073 -0.030649456 -0.031469994 -515.61261 0 996700 -515.61261 -515.61261 -0.0010048053 -0.0027657071 -0.000362657 0.00011394832 -515.61261 0 996800 -515.61261 -515.61261 -1.7942615e-06 -2.9141553e-06 2.3978347e-06 -4.866464e-06 -515.61261 0 996900 -515.61261 -515.61261 -1.191085e-07 -1.6501274e-07 7.545197e-08 -2.6776473e-07 -515.61261 0 996906 -515.61261 -515.61261 -5.058806e-08 -1.3978813e-07 4.2254714e-07 -4.3452319e-07 -515.61261 0 Loop time of 0.886747 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.607860111 -515.612608163 -515.612608163 Force two-norm initial, final = 1.10948 5.75863e-10 Force max component initial, final = 1.03061 3.43612e-10 Final line search alpha, max atom move = 1 3.43612e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74543 | 0.74543 | 0.74543 | 0.0 | 84.06 Neigh | 0.033848 | 0.033848 | 0.033848 | 0.0 | 3.82 Comm | 0.025922 | 0.025922 | 0.025922 | 0.0 | 2.92 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.10 Other | | 0.08051 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 996906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996906 -515.53256 -515.53256 442.01991 -133.06959 191.61654 1267.5128 -515.53256 0 997000 -515.53694 -515.53694 -9.8857315 14.586755 -41.111445 -3.1325043 -515.53694 0 997100 -515.53696 -515.53696 0.025275722 -0.313187 -0.21949251 0.60850668 -515.53696 0 997200 -515.53696 -515.53696 0.096411757 0.49209897 0.15506836 -0.35793206 -515.53696 0 997300 -515.53696 -515.53696 0.57101647 1.1764382 -0.61806029 1.1546715 -515.53696 0 997400 -515.53696 -515.53696 0.0088930794 0.019103796 0.0048330218 0.0027424204 -515.53696 0 997500 -515.53696 -515.53696 0.0013725302 0.0012807299 0.0013849329 0.0014519279 -515.53696 0 997600 -515.53696 -515.53696 8.7707448e-05 2.5615725e-05 0.00017658561 6.0921007e-05 -515.53696 0 997646 -515.53696 -515.53696 2.7121414e-05 4.6133e-05 3.97697e-05 -4.5384583e-06 -515.53696 0 Loop time of 0.89694 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.53255815 -515.536957647 -515.536957647 Force two-norm initial, final = 1.06735 4.98545e-08 Force max component initial, final = 1.00271 3.65093e-08 Final line search alpha, max atom move = 1 3.65093e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74946 | 0.74946 | 0.74946 | 0.0 | 83.56 Neigh | 0.038273 | 0.038273 | 0.038273 | 0.0 | 4.27 Comm | 0.026724 | 0.026724 | 0.026724 | 0.0 | 2.98 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.10 Other | | 0.08144 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 71 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997646 -515.47015 -515.47015 378.85364 -135.18758 151.2936 1120.4549 -515.47015 0 997700 -515.47341 -515.47341 -0.90400074 4.3544611 25.492755 -32.559219 -515.47341 0 997800 -515.4735 -515.4735 -7.3512711 -8.6798988 -3.6226483 -9.7512661 -515.4735 0 997900 -515.4735 -515.4735 0.50463656 0.38728064 1.000597 0.12603204 -515.4735 0 998000 -515.4735 -515.4735 -1.4113294 -1.7538614 -1.4699569 -1.01017 -515.4735 0 998100 -515.4735 -515.4735 -0.18935077 -0.20808162 -0.1022436 -0.25772708 -515.4735 0 998167 -515.4735 -515.4735 0.0034599028 -0.010093735 -0.00071520212 0.021188646 -515.4735 0 Loop time of 0.635338 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.470151004 -515.473504073 -515.473504073 Force two-norm initial, final = 0.940956 1.86475e-05 Force max component initial, final = 0.886646 1.67661e-05 Final line search alpha, max atom move = 1 1.67661e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51924 | 0.51924 | 0.51924 | 0.0 | 81.73 Neigh | 0.039514 | 0.039514 | 0.039514 | 0.0 | 6.22 Comm | 0.019343 | 0.019343 | 0.019343 | 0.0 | 3.04 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.09 Other | | 0.05654 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 75 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 : 998167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998167 -515.42094 -515.42094 324.2826 -88.003212 117.50096 943.35005 -515.42094 0 998200 -515.42306 -515.42306 -183.33335 -163.84767 -135.21462 -250.93776 -515.42306 0 998300 -515.42325 -515.42325 1.5190704 1.9591978 -2.6201117 5.2181249 -515.42325 0 998400 -515.42325 -515.42325 0.37007603 0.37563734 0.68200368 0.052587055 -515.42325 0 998500 -515.42325 -515.42325 0.15432739 0.21758761 0.10409843 0.14129613 -515.42325 0 998600 -515.42325 -515.42325 -0.018059521 0.064208756 0.11744079 -0.23582811 -515.42325 0 998700 -515.42325 -515.42325 0.079226381 0.075358104 0.25373 -0.091408965 -515.42325 0 998800 -515.42325 -515.42325 0.10263843 0.048294203 0.00081042561 0.25881066 -515.42325 0 998900 -515.42325 -515.42325 -0.033864106 -0.036040971 -0.03700945 -0.028541898 -515.42325 0 999000 -515.42325 -515.42325 -0.01015466 -0.007369362 -0.012163565 -0.010931053 -515.42325 0 999078 -515.42325 -515.42325 -2.0638403e-06 -3.5200964e-05 2.2767261e-05 6.242182e-06 -515.42325 0 Loop time of 1.07676 on 1 procs for 911 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.420935781 -515.423247779 -515.423247779 Force two-norm initial, final = 0.786916 6.4934e-08 Force max component initial, final = 0.746699 2.78708e-08 Final line search alpha, max atom move = 1 2.78708e-08 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91315 | 0.91315 | 0.91315 | 0.0 | 84.80 Neigh | 0.033887 | 0.033887 | 0.033887 | 0.0 | 3.15 Comm | 0.030915 | 0.030915 | 0.030915 | 0.0 | 2.87 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.10 Other | | 0.09757 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 999078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999078 -515.38672 -515.38672 285.01223 16.197372 90.694222 748.1451 -515.38672 0 999100 -515.38799 -515.38799 -25.851738 -24.074371 12.32216 -65.803003 -515.38799 0 999200 -515.38814 -515.38814 -2.8504388 4.6806276 -0.7797151 -12.452229 -515.38814 0 999300 -515.38814 -515.38814 0.65601381 0.37048924 0.74652657 0.85102561 -515.38814 0 999400 -515.38814 -515.38814 0.0083888597 0.00031022534 0.028818501 -0.0039621468 -515.38814 0 999500 -515.38814 -515.38814 -0.00054122039 0.00027957117 0.00062267242 -0.0025259048 -515.38814 0 999574 -515.38814 -515.38814 -5.4029857e-07 9.9676354e-06 -1.7438867e-05 5.850336e-06 -515.38814 0 Loop time of 0.614802 on 1 procs for 496 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.386715477 -515.388142412 -515.388142412 Force two-norm initial, final = 0.619373 2.70563e-08 Force max component initial, final = 0.592326 1.38099e-08 Final line search alpha, max atom move = 1 1.38099e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51385 | 0.51385 | 0.51385 | 0.0 | 83.58 Neigh | 0.027164 | 0.027164 | 0.027164 | 0.0 | 4.42 Comm | 0.017974 | 0.017974 | 0.017974 | 0.0 | 2.92 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.10 Other | | 0.05512 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 999574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999574 -515.36821 -515.36821 168.91398 3.6855338 50.724724 452.33167 -515.36821 0 999600 -515.36868 -515.36868 -70.868419 -40.915755 -121.33369 -50.355817 -515.36868 0 999700 -515.36872 -515.36872 1.0474301 5.0338971 1.6238717 -3.5154784 -515.36872 0 999800 -515.36872 -515.36872 0.7005728 0.7108649 0.57187568 0.81897783 -515.36872 0 999900 -515.36872 -515.36872 0.48283158 0.67529801 0.56403916 0.20915756 -515.36872 0 1000000 -515.36872 -515.36872 -0.079532672 -0.20143094 0.020989429 -0.058156509 -515.36872 0 1000100 -515.36872 -515.36872 -0.032225497 0.023581973 -0.081256776 -0.039001688 -515.36872 0 1000200 -515.36872 -515.36872 -0.0099621995 -0.0043419338 -0.016181261 -0.0093634042 -515.36872 0 1000300 -515.36872 -515.36872 -0.00037592603 -0.0032973632 -0.00097952001 0.0031491051 -515.36872 0 1000400 -515.36872 -515.36872 -5.7240209e-06 1.8173733e-05 -2.2588675e-05 -1.2757122e-05 -515.36872 0 1000500 -515.36872 -515.36872 2.5075975e-09 4.7943685e-09 -6.589904e-10 3.3874145e-09 -515.36872 0 1000505 -515.36872 -515.36872 -4.7398988e-09 4.3635072e-09 -6.3830847e-09 -1.2200119e-08 -515.36872 0 Loop time of 1.07672 on 1 procs for 931 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368211983 -515.368720594 -515.368720594 Force two-norm initial, final = 0.373452 1.80496e-11 Force max component initial, final = 0.358199 9.66108e-12 Final line search alpha, max atom move = 1 9.66108e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9309 | 0.9309 | 0.9309 | 0.0 | 86.46 Neigh | 0.017068 | 0.017068 | 0.017068 | 0.0 | 1.59 Comm | 0.02972 | 0.02972 | 0.02972 | 0.0 | 2.76 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.10 Other | | 0.09779 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1000505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000505 -515.36218 -515.36218 20.79474 -21.87006 -1.1725629 85.426844 -515.36218 0 1000600 -515.36221 -515.36221 -0.18872216 -0.83792665 -0.21408912 0.48584929 -515.36221 0 1000700 -515.36221 -515.36221 -0.50846808 -1.2422779 -0.32406214 0.040935758 -515.36221 0 1000800 -515.36221 -515.36221 -0.11455824 -0.065898985 -0.28296938 0.0051936545 -515.36221 0 1000900 -515.36221 -515.36221 0.00065930173 0.0020077478 0.0002003571 -0.00023019971 -515.36221 0 1001000 -515.36221 -515.36221 -3.9503977e-06 -7.7380151e-06 -6.8908996e-07 -3.4240879e-06 -515.36221 0 1001100 -515.36221 -515.36221 6.5812819e-08 4.0987335e-08 -9.8536849e-09 1.6630481e-07 -515.36221 0 1001200 -515.36221 -515.36221 3.1611837e-09 4.4537361e-08 -2.3494073e-08 -1.1559737e-08 -515.36221 0 1001215 -515.36221 -515.36221 2.1537492e-08 3.3187872e-08 1.0749231e-08 2.0675375e-08 -515.36221 0 Loop time of 0.797807 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.362179482 -515.362208199 -515.362208199 Force two-norm initial, final = 0.0745208 3.40971e-11 Force max component initial, final = 0.0676575 2.62852e-11 Final line search alpha, max atom move = 1 2.62852e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69315 | 0.69315 | 0.69315 | 0.0 | 86.88 Neigh | 0.0075107 | 0.0075107 | 0.0075107 | 0.0 | 0.94 Comm | 0.022295 | 0.022295 | 0.022295 | 0.0 | 2.79 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.07391 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001215 -515.36838 -515.36838 -35.661602 39.186968 -24.682003 -121.48977 -515.36838 0 1001300 -515.36842 -515.36842 -0.13383557 -0.20612886 -0.4193188 0.22394096 -515.36842 0 1001400 -515.36842 -515.36842 0.22529107 0.19019113 0.074146364 0.41153571 -515.36842 0 1001500 -515.36842 -515.36842 0.32739215 0.025648505 0.15297534 0.80355262 -515.36842 0 1001600 -515.36842 -515.36842 0.0023618 0.035784195 0.020806991 -0.049505786 -515.36842 0 1001650 -515.36842 -515.36842 7.5920386e-05 0.00056520199 9.238563e-05 -0.00042982646 -515.36842 0 Loop time of 0.506616 on 1 procs for 435 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368376372 -515.368421209 -515.368421209 Force two-norm initial, final = 0.107264 1.00474e-06 Force max component initial, final = 0.0962209 4.47624e-07 Final line search alpha, max atom move = 1 4.47624e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43039 | 0.43039 | 0.43039 | 0.0 | 84.95 Neigh | 0.014836 | 0.014836 | 0.014836 | 0.0 | 2.93 Comm | 0.014361 | 0.014361 | 0.014361 | 0.0 | 2.83 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.10 Other | | 0.04643 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1001650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001650 -515.38719 -515.38719 -124.44792 19.934615 -49.933242 -343.34514 -515.38719 0 1001700 -515.38756 -515.38756 2.2885932 9.9675578 3.402896 -6.5046742 -515.38756 0 1001800 -515.38758 -515.38758 1.0374959 1.3010709 1.1149839 0.69643279 -515.38758 0 1001900 -515.38758 -515.38758 -0.045353487 -0.058238375 -0.032342407 -0.045479678 -515.38758 0 1001930 -515.38758 -515.38758 -0.02713407 -0.016995193 -0.03532852 -0.029078496 -515.38758 0 Loop time of 0.352781 on 1 procs for 280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.387186938 -515.387576928 -515.387576928 Force two-norm initial, final = 0.289581 4.67637e-05 Force max component initial, final = 0.271924 2.79769e-05 Final line search alpha, max atom move = 1 2.79769e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27999 | 0.27999 | 0.27999 | 0.0 | 79.37 Neigh | 0.030562 | 0.030562 | 0.030562 | 0.0 | 8.66 Comm | 0.011182 | 0.011182 | 0.011182 | 0.0 | 3.17 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.12 Other | | 0.03057 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1001930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001930 -515.42061 -515.42061 -208.11407 3.1999496 -73.854438 -553.68771 -515.42061 0 1002000 -515.42164 -515.42164 14.184749 -1.5769689 21.192127 22.939088 -515.42164 0 1002100 -515.42166 -515.42166 0.23425929 -0.0037130852 1.0009297 -0.29443876 -515.42166 0 1002200 -515.42166 -515.42166 -0.058508242 0.16595872 -0.44062381 0.099140369 -515.42166 0 1002300 -515.42166 -515.42166 -0.05359327 -0.057325855 -0.090873842 -0.012580113 -515.42166 0 1002400 -515.42166 -515.42166 -0.019984769 -0.014751177 -0.03403348 -0.011169651 -515.42166 0 1002500 -515.42166 -515.42166 -0.00063196909 -0.00031078627 -0.00092054282 -0.00066457818 -515.42166 0 1002509 -515.42166 -515.42166 0.00089450263 0.001618845 -0.00019949867 0.0012641616 -515.42166 0 Loop time of 0.84673 on 1 procs for 579 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 = -515.420610757 -515.421657346 -515.421657346 Force two-norm initial, final = 0.466363 1.64268e-06 Force max component initial, final = 0.438468 1.28175e-06 Final line search alpha, max atom move = 1 1.28175e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72312 | 0.72312 | 0.72312 | 0.0 | 85.40 Neigh | 0.039919 | 0.039919 | 0.039919 | 0.0 | 4.71 Comm | 0.020906 | 0.020906 | 0.020906 | 0.0 | 2.47 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.08 Other | | 0.06198 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1002509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002509 -515.46805 -515.46805 -235.69404 97.536298 -92.89524 -711.72317 -515.46805 0 1002600 -515.46982 -515.46982 -11.043052 -85.831901 4.4902865 48.212458 -515.46982 0 1002700 -515.46983 -515.46983 2.5189118 -0.39455963 4.1613034 3.7899915 -515.46983 0 1002800 -515.46983 -515.46983 0.003064337 -0.074397969 0.049664845 0.033926134 -515.46983 0 1002878 -515.46983 -515.46983 -0.021918262 -0.022637968 -0.021447171 -0.021669648 -515.46983 0 Loop time of 0.46665 on 1 procs for 369 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.468050289 -515.469833513 -515.469833513 Force two-norm initial, final = 0.605099 3.01376e-05 Force max component initial, final = 0.563524 1.79198e-05 Final line search alpha, max atom move = 1 1.79198e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36634 | 0.36634 | 0.36634 | 0.0 | 78.51 Neigh | 0.044337 | 0.044337 | 0.044337 | 0.0 | 9.50 Comm | 0.015115 | 0.015115 | 0.015115 | 0.0 | 3.24 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.09 Other | | 0.04036 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002878 -515.52751 -515.52751 -273.29651 147.49466 -116.93028 -850.45392 -515.52751 0 1002900 -515.52986 -515.52986 75.095299 -28.02043 28.894112 224.41221 -515.52986 0 1003000 -515.53014 -515.53014 -3.3273208 -12.160995 -1.2122406 3.3912732 -515.53014 0 1003100 -515.53015 -515.53015 -4.1290303 -7.301311 -3.9450204 -1.1407596 -515.53015 0 1003200 -515.53015 -515.53015 0.49012904 0.47560869 0.68359171 0.31118673 -515.53015 0 1003300 -515.53015 -515.53015 -0.062037776 -0.12187078 -0.096927878 0.03268533 -515.53015 0 1003400 -515.53015 -515.53015 -0.0036507118 -0.0030017443 -0.0045598476 -0.0033905435 -515.53015 0 1003500 -515.53015 -515.53015 -0.0018019463 0.00010614193 -0.0011778365 -0.0043341444 -515.53015 0 1003519 -515.53015 -515.53015 0.00015382144 0.00015053239 0.00016549251 0.00014543941 -515.53015 0 Loop time of 0.767328 on 1 procs for 641 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.527512617 -515.530147372 -515.530147372 Force two-norm initial, final = 0.72812 3.13649e-07 Force max component initial, final = 0.673237 1.3098e-07 Final line search alpha, max atom move = 1 1.3098e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63661 | 0.63661 | 0.63661 | 0.0 | 82.96 Neigh | 0.037399 | 0.037399 | 0.037399 | 0.0 | 4.87 Comm | 0.023046 | 0.023046 | 0.023046 | 0.0 | 3.00 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.06939 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003519 -515.59814 -515.59814 -332.66762 121.01733 -152.04836 -966.97184 -515.59814 0 1003600 -515.60159 -515.60159 4.5030872 5.9301258 -1.8190892 9.3982249 -515.60159 0 1003700 -515.60164 -515.60164 -0.68877001 -1.2085362 -0.38967121 -0.46810265 -515.60164 0 1003800 -515.60164 -515.60164 -1.014514 -3.260914 -0.29197823 0.50935022 -515.60164 0 1003900 -515.60164 -515.60164 -0.029577834 -0.057556208 -0.14292345 0.11174615 -515.60164 0 1004000 -515.60164 -515.60164 -4.8872438e-05 -0.0041454868 -0.0025163155 0.006515185 -515.60164 0 1004015 -515.60164 -515.60164 3.8760851e-05 3.535341e-05 1.1338513e-05 6.9590631e-05 -515.60164 0 Loop time of 0.619958 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 = -515.598139923 -515.601636723 -515.601636723 Force two-norm initial, final = 0.826055 2.52402e-07 Force max component initial, final = 0.765298 5.78303e-08 Final line search alpha, max atom move = 1 5.78303e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49441 | 0.49441 | 0.49441 | 0.0 | 79.75 Neigh | 0.051197 | 0.051197 | 0.051197 | 0.0 | 8.26 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 3.14 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.10 Other | | 0.05417 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1004015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004015 -515.67608 -515.67608 -306.91866 213.51363 -156.54294 -977.72666 -515.67608 0 1004100 -515.67974 -515.67974 -6.8003572 13.690807 -7.3896004 -26.702278 -515.67974 0 1004200 -515.6798 -515.6798 -3.2226213 -4.040219 -1.8215186 -3.8061263 -515.6798 0 1004300 -515.6798 -515.6798 -0.10369064 -0.41486928 0.14098929 -0.03719194 -515.6798 0 1004400 -515.6798 -515.6798 0.0095754003 0.94914573 -0.21183422 -0.70858532 -515.6798 0 1004500 -515.6798 -515.6798 0.025670461 0.044781408 0.038759852 -0.0065298754 -515.6798 0 1004600 -515.6798 -515.6798 0.014195257 -0.012329218 0.027882792 0.027032196 -515.6798 0 1004700 -515.6798 -515.6798 0.00052452923 0.011350133 0.0090733862 -0.018849932 -515.6798 0 1004731 -515.6798 -515.6798 -0.076284723 -0.072571053 -0.071967577 -0.084315539 -515.6798 0 Loop time of 0.823107 on 1 procs for 716 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676082778 -515.67980395 -515.67980395 Force two-norm initial, final = 0.849048 0.000105115 Force max component initial, final = 0.7736 6.67179e-05 Final line search alpha, max atom move = 1 6.67179e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6914 | 0.6914 | 0.6914 | 0.0 | 84.00 Neigh | 0.032215 | 0.032215 | 0.032215 | 0.0 | 3.91 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 2.94 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.10 Other | | 0.07427 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1004731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004731 -515.75394 -515.75394 -279.00395 268.02848 -154.79102 -950.24932 -515.75394 0 1004800 -515.75743 -515.75743 -9.7351136 0.41832034 55.110696 -84.734357 -515.75743 0 1004900 -515.75758 -515.75758 9.495265 4.4497901 8.8543927 15.181612 -515.75758 0 1005000 -515.75759 -515.75759 -3.789387 -8.0030128 -0.64259862 -2.7225497 -515.75759 0 1005100 -515.75759 -515.75759 -0.25394112 -0.49883574 -0.30902324 0.046035619 -515.75759 0 1005200 -515.75759 -515.75759 0.0034479527 -0.0013284725 0.0048079543 0.0068643762 -515.75759 0 1005300 -515.75759 -515.75759 0.00086061062 0.00087316428 0.0016035428 0.00010512475 -515.75759 0 1005400 -515.75759 -515.75759 1.9546976e-06 1.0976714e-06 5.7366613e-06 -9.7023988e-07 -515.75759 0 Loop time of 0.831905 on 1 procs for 669 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 = -515.753944028 -515.757586588 -515.757586588 Force two-norm initial, final = 0.835483 7.0555e-09 Force max component initial, final = 0.751668 4.53695e-09 Final line search alpha, max atom move = 1 4.53695e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67327 | 0.67327 | 0.67327 | 0.0 | 80.93 Neigh | 0.057784 | 0.057784 | 0.057784 | 0.0 | 6.95 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 3.14 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.11 Other | | 0.07374 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1005400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005400 -515.8249 -515.8249 -254.4162 282.27631 -146.7799 -898.74503 -515.8249 0 1005500 -515.82774 -515.82774 35.649773 23.239447 61.574374 22.135498 -515.82774 0 1005600 -515.82779 -515.82779 1.8680058 2.3671996 1.9983941 1.2384236 -515.82779 0 1005700 -515.82779 -515.82779 -1.9627595 -2.022293 -3.1096078 -0.75637776 -515.82779 0 1005800 -515.82779 -515.82779 -0.00032442848 0.0039439076 -0.0023078379 -0.0026093551 -515.82779 0 1005900 -515.82779 -515.82779 -3.5516343e-07 -7.9141594e-08 -6.0894401e-07 -3.7740468e-07 -515.82779 0 1006000 -515.82779 -515.82779 -3.5894689e-08 -1.5566645e-07 8.3847667e-08 -3.5865282e-08 -515.82779 0 1006024 -515.82779 -515.82779 1.0504991e-08 9.4512149e-09 6.8242439e-09 1.5239515e-08 -515.82779 0 Loop time of 0.72538 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824898532 -515.827790348 -515.827790348 Force two-norm initial, final = 0.790384 2.21016e-11 Force max component initial, final = 0.710747 1.20532e-11 Final line search alpha, max atom move = 1 1.20532e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59331 | 0.59331 | 0.59331 | 0.0 | 81.79 Neigh | 0.044596 | 0.044596 | 0.044596 | 0.0 | 6.15 Comm | 0.022373 | 0.022373 | 0.022373 | 0.0 | 3.08 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.09 Other | | 0.0643 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006024 -515.87781 -515.87781 -186.67865 270.97209 -138.65168 -692.35636 -515.87781 0 1006100 -515.87925 -515.87925 8.6683595 1.6828724 -8.1152797 32.437486 -515.87925 0 1006200 -515.87928 -515.87928 -1.2677556 -1.3603433 -0.28211643 -2.1608071 -515.87928 0 1006300 -515.87928 -515.87928 -0.56796089 -3.0697954 0.98879296 0.37711975 -515.87928 0 1006400 -515.87928 -515.87928 -0.42462278 0.063437361 0.049098766 -1.3864045 -515.87928 0 1006500 -515.87928 -515.87928 -0.011592102 -0.0047750797 -0.021416572 -0.008584655 -515.87928 0 1006567 -515.87928 -515.87928 -1.8260735e-05 -3.0847302e-05 -4.7702993e-05 2.3768089e-05 -515.87928 0 Loop time of 0.699385 on 1 procs for 543 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 = -515.87781186 -515.879282641 -515.879282641 Force two-norm initial, final = 0.621086 7.90819e-08 Force max component initial, final = 0.547411 3.7714e-08 Final line search alpha, max atom move = 1 3.7714e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57032 | 0.57032 | 0.57032 | 0.0 | 81.55 Neigh | 0.047551 | 0.047551 | 0.047551 | 0.0 | 6.80 Comm | 0.020946 | 0.020946 | 0.020946 | 0.0 | 2.99 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.09 Other | | 0.0598 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1006567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006567 -515.90066 -515.90066 -70.41039 223.75412 -122.70119 -312.2841 -515.90066 0 1006600 -515.90088 -515.90088 33.01046 52.259958 50.745642 -3.9742198 -515.90088 0 1006700 -515.90091 -515.90091 -1.1711196 0.039081834 -6.1347659 2.5823253 -515.90091 0 1006800 -515.90091 -515.90091 1.0993697 1.5044684 1.8219568 -0.028315997 -515.90091 0 1006900 -515.90091 -515.90091 -0.076978131 -0.37625755 0.046334661 0.0989885 -515.90091 0 1006993 -515.90091 -515.90091 -0.0024472989 -0.015624228 -0.020667205 0.028949536 -515.90091 0 Loop time of 0.505747 on 1 procs for 426 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900664576 -515.900906165 -515.900906165 Force two-norm initial, final = 0.324664 3.45669e-05 Force max component initial, final = 0.246874 2.28873e-05 Final line search alpha, max atom move = 1 2.28873e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41863 | 0.41863 | 0.41863 | 0.0 | 82.77 Neigh | 0.025216 | 0.025216 | 0.025216 | 0.0 | 4.99 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 3.00 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.10 Other | | 0.04614 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1006993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006993 -515.88528 -515.88528 55.323534 100.43178 -127.00158 192.5404 -515.88528 0 1007000 -515.88542 -515.88542 -32.433466 -58.990345 110.82184 -149.13189 -515.88542 0 1007100 -515.88546 -515.88546 0.22312614 -0.74931249 0.36649309 1.0521978 -515.88546 0 1007200 -515.88546 -515.88546 -0.023843572 -0.020016442 0.014925874 -0.066440148 -515.88546 0 1007292 -515.88546 -515.88546 0.0018536622 0.0013276908 0.0021618524 0.0020714433 -515.88546 0 Loop time of 0.343791 on 1 procs for 299 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885280067 -515.885459468 -515.885459468 Force two-norm initial, final = 0.210273 3.16807e-06 Force max component initial, final = 0.152204 1.70912e-06 Final line search alpha, max atom move = 1 1.70912e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29018 | 0.29018 | 0.29018 | 0.0 | 84.40 Neigh | 0.011361 | 0.011361 | 0.011361 | 0.0 | 3.30 Comm | 0.010136 | 0.010136 | 0.010136 | 0.0 | 2.95 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.09 Other | | 0.03174 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1007292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007292 -515.83118 -515.83118 231.64185 22.543232 -63.531719 735.91404 -515.83118 0 1007300 -515.83254 -515.83254 -322.38498 -472.15358 -517.85349 22.852136 -515.83254 0 1007400 -515.83299 -515.83299 -4.5954654 -10.532303 14.306711 -17.560804 -515.83299 0 1007500 -515.83299 -515.83299 0.3240245 0.54041031 -0.7688363 1.2004995 -515.83299 0 1007600 -515.83299 -515.83299 1.7875288 2.0204138 1.9596324 1.3825402 -515.83299 0 1007700 -515.83299 -515.83299 0.015459665 0.0004415913 0.026151634 0.019785771 -515.83299 0 1007800 -515.83299 -515.83299 -0.00066570915 -0.00067273673 -0.00058482262 -0.00073956809 -515.83299 0 1007814 -515.83299 -515.83299 -0.0003328743 -0.00021847662 -0.00024656003 -0.00053358624 -515.83299 0 Loop time of 0.640426 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.831183643 -515.832991653 -515.832991653 Force two-norm initial, final = 0.620052 5.73245e-07 Force max component initial, final = 0.581764 4.21782e-07 Final line search alpha, max atom move = 1 4.21782e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5312 | 0.5312 | 0.5312 | 0.0 | 82.94 Neigh | 0.031268 | 0.031268 | 0.031268 | 0.0 | 4.88 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 2.96 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.11 Other | | 0.05817 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1007814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007814 -515.74642 -515.74642 379.19554 -53.556463 -2.9394275 1194.0825 -515.74642 0 1007900 -515.75084 -515.75084 37.761124 24.704513 81.56447 7.0143887 -515.75084 0 1008000 -515.75089 -515.75089 -2.3817635 -4.4059156 -0.44056689 -2.2988081 -515.75089 0 1008100 -515.75089 -515.75089 -0.69933449 -1.2035671 -0.59428258 -0.30015383 -515.75089 0 1008200 -515.75089 -515.75089 0.052778725 0.38330901 -0.11666893 -0.1083039 -515.75089 0 1008300 -515.75089 -515.75089 -0.12495474 -0.0033458358 -0.26378491 -0.10773348 -515.75089 0 1008400 -515.75089 -515.75089 -0.026554244 -0.0070007724 -0.42988652 0.35722456 -515.75089 0 1008500 -515.75089 -515.75089 0.0010456199 -0.028254815 -0.017446133 0.048837808 -515.75089 0 1008600 -515.75089 -515.75089 0.00091672578 0.0014162474 0.00073226007 0.00060166989 -515.75089 0 1008700 -515.75089 -515.75089 1.430645e-05 1.5340565e-05 1.5070053e-05 1.2508732e-05 -515.75089 0 1008738 -515.75089 -515.75089 7.8054399e-08 9.334844e-08 9.3207405e-08 4.7607352e-08 -515.75089 0 Loop time of 1.10808 on 1 procs for 924 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.746416876 -515.750886476 -515.750886476 Force two-norm initial, final = 0.999507 1.45609e-10 Force max component initial, final = 0.944104 7.38343e-11 Final line search alpha, max atom move = 1 7.38343e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93498 | 0.93498 | 0.93498 | 0.0 | 84.38 Neigh | 0.039696 | 0.039696 | 0.039696 | 0.0 | 3.58 Comm | 0.03204 | 0.03204 | 0.03204 | 0.0 | 2.89 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.10 Other | | 0.1001 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1008738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008738 -515.64346 -515.64346 463.73037 -114.90075 39.305092 1466.7868 -515.64346 0 1008800 -515.65014 -515.65014 -2.7148832 -172.48216 65.982886 98.354622 -515.65014 0 1008900 -515.6503 -515.6503 -1.6355232 -2.1073681 -0.39810007 -2.4011014 -515.6503 0 1009000 -515.6503 -515.6503 0.092523063 -0.14998538 0.0070109314 0.42054364 -515.6503 0 1009100 -515.6503 -515.6503 -0.082449037 -0.10078389 -0.084311057 -0.062252168 -515.6503 0 1009198 -515.6503 -515.6503 0.0016253196 -0.00090003515 0.0025782753 0.0031977186 -515.6503 0 Loop time of 0.563956 on 1 procs for 460 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.643459567 -515.650304879 -515.650304879 Force two-norm initial, final = 1.23133 3.33756e-06 Force max component initial, final = 1.16001 2.52858e-06 Final line search alpha, max atom move = 1 2.52858e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45483 | 0.45483 | 0.45483 | 0.0 | 80.65 Neigh | 0.040783 | 0.040783 | 0.040783 | 0.0 | 7.23 Comm | 0.017477 | 0.017477 | 0.017477 | 0.0 | 3.10 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.10 Other | | 0.05024 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1009198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009198 -515.53457 -515.53457 517.27482 -138.39035 73.554428 1616.6604 -515.53457 0 1009200 -515.5351 -515.5351 96.355506 279.38463 252.11916 -242.43727 -515.5351 0 1009300 -515.5427 -515.5427 -5.932588 -3.0879724 -4.6847722 -10.02502 -515.5427 0 1009400 -515.54275 -515.54275 -3.9899871 -3.7168134 -5.1612396 -3.0919083 -515.54275 0 1009500 -515.54275 -515.54275 0.49542382 0.78791358 0.78471927 -0.086361383 -515.54275 0 1009600 -515.54275 -515.54275 -0.049920655 0.017597888 -0.15587059 -0.01148926 -515.54275 0 1009700 -515.54275 -515.54275 0.0058913989 -0.015582924 -0.0032350233 0.036492144 -515.54275 0 1009800 -515.54275 -515.54275 5.4560503e-05 7.3997447e-05 5.9644538e-05 3.0039524e-05 -515.54275 0 1009821 -515.54275 -515.54275 -0.00010585145 -9.9538904e-05 -0.00012802617 -8.9989281e-05 -515.54275 0 Loop time of 0.74088 on 1 procs for 623 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.534574675 -515.542754461 -515.542754461 Force two-norm initial, final = 1.35745 1.86524e-07 Force max component initial, final = 1.27896 1.01318e-07 Final line search alpha, max atom move = 1 1.01318e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61383 | 0.61383 | 0.61383 | 0.0 | 82.85 Neigh | 0.038746 | 0.038746 | 0.038746 | 0.0 | 5.23 Comm | 0.022127 | 0.022127 | 0.022127 | 0.0 | 2.99 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.06535 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1009821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009821 -515.42953 -515.42953 541.74889 -123.40547 98.937724 1649.7144 -515.42953 0 1009900 -515.43776 -515.43776 -117.31774 -111.08371 -131.53326 -109.33624 -515.43776 0 1010000 -515.43791 -515.43791 5.4912483 3.3585927 7.7347403 5.3804119 -515.43791 0 1010100 -515.43791 -515.43791 -0.84121323 -1.4274119 0.35183208 -1.4480599 -515.43791 0 1010200 -515.43791 -515.43791 -0.063060416 -0.037244164 0.0032020276 -0.15513911 -515.43791 0 1010300 -515.43791 -515.43791 0.0029721461 0.0026341205 0.0042282288 0.0020540891 -515.43791 0 1010310 -515.43791 -515.43791 0.0019960542 -0.00037925579 0.004400703 0.0019667154 -515.43791 0 Loop time of 0.598585 on 1 procs for 489 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.429531899 -515.437907472 -515.437907472 Force two-norm initial, final = 1.3829 4.34142e-06 Force max component initial, final = 1.30561 3.48413e-06 Final line search alpha, max atom move = 1 3.48413e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47973 | 0.47973 | 0.47973 | 0.0 | 80.14 Neigh | 0.047948 | 0.047948 | 0.047948 | 0.0 | 8.01 Comm | 0.018749 | 0.018749 | 0.018749 | 0.0 | 3.13 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.10 Other | | 0.05147 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1010310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010310 -515.48137 -515.48137 -279.59222 -68.413276 48.007637 -818.37103 -515.48137 0 1010400 -515.48318 -515.48318 -1.549211 2.6849759 7.1221098 -14.454719 -515.48318 0 1010500 -515.4832 -515.4832 -0.50369932 2.6186103 -2.6432687 -1.4864396 -515.4832 0 1010600 -515.4832 -515.4832 -0.0028814438 0.56220152 -0.73304433 0.16219848 -515.4832 0 1010700 -515.4832 -515.4832 -0.0010236096 -0.00091609408 -0.00052922219 -0.0016255125 -515.4832 0 1010800 -515.4832 -515.4832 -9.9954196e-07 2.4713655e-06 -2.8277202e-06 -2.6422711e-06 -515.4832 0 1010900 -515.4832 -515.4832 9.3998021e-09 -6.5366582e-08 7.9541944e-08 1.4024044e-08 -515.4832 0 1010958 -515.4832 -515.4832 -6.6078664e-09 -1.118112e-08 6.4336015e-10 -9.2858396e-09 -515.4832 0 Loop time of 0.773974 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.481366324 -515.483202299 -515.483202299 Force two-norm initial, final = 0.676966 1.57234e-11 Force max component initial, final = 0.647946 8.85073e-12 Final line search alpha, max atom move = 1 8.85073e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64416 | 0.64416 | 0.64416 | 0.0 | 83.23 Neigh | 0.036502 | 0.036502 | 0.036502 | 0.0 | 4.72 Comm | 0.022656 | 0.022656 | 0.022656 | 0.0 | 2.93 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.10 Other | | 0.0698 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1010958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010958 -515.38091 -515.38091 489.6211 -146.19949 71.800376 1543.2624 -515.38091 0 1011000 -515.38773 -515.38773 154.40372 97.816335 187.51378 177.88104 -515.38773 0 1011100 -515.38802 -515.38802 -0.51394867 5.7272432 -4.7153258 -2.5537634 -515.38802 0 1011200 -515.38802 -515.38802 -1.7994462 0.81530291 -0.97954812 -5.2340934 -515.38802 0 1011300 -515.38802 -515.38802 3.0839803 5.4084937 2.7737626 1.0696844 -515.38802 0 1011400 -515.38802 -515.38802 0.017933151 0.03107126 0.070233025 -0.04750483 -515.38802 0 1011500 -515.38802 -515.38802 0.0055457674 0.0072872888 0.0039505726 0.0053994408 -515.38802 0 1011525 -515.38802 -515.38802 0.00030271205 -0.0011678413 -0.00034418536 0.0024201628 -515.38802 0 Loop time of 0.734596 on 1 procs for 567 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 = -515.38091072 -515.388021229 -515.388021229 Force two-norm initial, final = 1.29121 4.31531e-06 Force max component initial, final = 1.22162 1.91559e-06 Final line search alpha, max atom move = 1 1.91559e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6101 | 0.6101 | 0.6101 | 0.0 | 83.05 Neigh | 0.045532 | 0.045532 | 0.045532 | 0.0 | 6.20 Comm | 0.019865 | 0.019865 | 0.019865 | 0.0 | 2.70 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.05829 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1011525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011525 -515.29992 -515.29992 421.40501 -181.11962 49.222495 1396.1121 -515.29992 0 1011600 -515.30528 -515.30528 8.4384853 9.4111588 13.731191 2.1731064 -515.30528 0 1011700 -515.3054 -515.3054 -0.18748539 -0.45489912 0.045686828 -0.15324388 -515.3054 0 1011800 -515.3054 -515.3054 -0.20825982 0.41812831 -0.5298515 -0.51305628 -515.3054 0 1011900 -515.3054 -515.3054 -0.25770359 -0.75415933 0.70670684 -0.72565828 -515.3054 0 1012000 -515.3054 -515.3054 -0.02267063 -0.033190901 -0.015820695 -0.019000296 -515.3054 0 1012100 -515.3054 -515.3054 -0.00075728797 0.0011699863 -0.0018821568 -0.0015596934 -515.3054 0 1012184 -515.3054 -515.3054 -0.00012502305 -0.00018584471 -7.7959785e-05 -0.00011126466 -515.3054 0 Loop time of 0.776761 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.299916603 -515.305400081 -515.305400081 Force two-norm initial, final = 1.16944 1.95798e-07 Force max component initial, final = 1.10557 1.47231e-07 Final line search alpha, max atom move = 1 1.47231e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6457 | 0.6457 | 0.6457 | 0.0 | 83.13 Neigh | 0.038689 | 0.038689 | 0.038689 | 0.0 | 4.98 Comm | 0.022906 | 0.022906 | 0.022906 | 0.0 | 2.95 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.09 Other | | 0.06861 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1012184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012184 -515.23118 -515.23118 324.49075 -161.26136 19.322932 1115.4107 -515.23118 0 1012200 -515.23438 -515.23438 -3.2610251 -34.073529 -10.968982 35.259436 -515.23438 0 1012300 -515.23494 -515.23494 6.5901972 -0.32735878 15.35893 4.7390202 -515.23494 0 1012400 -515.23495 -515.23495 -0.62729048 -3.2238946 0.64084797 0.70117516 -515.23495 0 1012500 -515.23495 -515.23495 1.0597865 1.2080872 2.7068608 -0.73558859 -515.23495 0 1012600 -515.23495 -515.23495 0.38416546 0.48291554 0.082249642 0.5873312 -515.23495 0 1012616 -515.23495 -515.23495 0.017390256 0.012765106 0.034916745 0.0044889175 -515.23495 0 Loop time of 0.525658 on 1 procs for 432 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.231183876 -515.234946898 -515.234946898 Force two-norm initial, final = 0.939807 5.1672e-05 Force max component initial, final = 0.883566 2.76663e-05 Final line search alpha, max atom move = 1 2.76663e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42356 | 0.42356 | 0.42356 | 0.0 | 80.58 Neigh | 0.038346 | 0.038346 | 0.038346 | 0.0 | 7.29 Comm | 0.016435 | 0.016435 | 0.016435 | 0.0 | 3.13 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.09 Other | | 0.04672 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1012616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012616 -515.1757 -515.1757 274.62826 -91.15447 13.550081 901.48916 -515.1757 0 1012700 -515.17819 -515.17819 -8.1008463 -18.311776 7.3458302 -13.336594 -515.17819 0 1012800 -515.17821 -515.17821 1.0818972 -1.8686291 2.6070584 2.5072621 -515.17821 0 1012900 -515.17821 -515.17821 0.52143231 2.056887 0.46362299 -0.95621307 -515.17821 0 1013000 -515.17821 -515.17821 0.014046429 0.041056936 -0.053236877 0.054319229 -515.17821 0 1013100 -515.17821 -515.17821 0.00055221311 0.0004413604 -2.7242925e-05 0.0012425218 -515.17821 0 1013200 -515.17821 -515.17821 0.00029216754 0.00017398221 0.00047544197 0.00022707845 -515.17821 0 1013300 -515.17821 -515.17821 1.4759627e-06 6.4973688e-06 2.2938309e-06 -4.3633114e-06 -515.17821 0 1013303 -515.17821 -515.17821 -2.4008715e-06 -1.0115429e-05 4.6940114e-07 2.4434132e-06 -515.17821 0 Loop time of 0.795831 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.175695347 -515.178207345 -515.178207345 Force two-norm initial, final = 0.756664 8.39042e-09 Force max component initial, final = 0.714296 8.01707e-09 Final line search alpha, max atom move = 1 8.01707e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.668 | 0.668 | 0.668 | 0.0 | 83.94 Neigh | 0.033234 | 0.033234 | 0.033234 | 0.0 | 4.18 Comm | 0.022991 | 0.022991 | 0.022991 | 0.0 | 2.89 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.10 Other | | 0.07068 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013303 -515.13483 -515.13483 227.96868 -8.8172126 7.8324143 684.89085 -515.13483 0 1013400 -515.13631 -515.13631 17.226855 31.304476 5.9706709 14.405417 -515.13631 0 1013500 -515.13631 -515.13631 0.30466168 -0.060238876 -0.44986473 1.4240887 -515.13631 0 1013600 -515.13631 -515.13631 0.04851434 0.081222109 0.05545254 0.0088683706 -515.13631 0 1013700 -515.13631 -515.13631 -0.11178759 -0.059300106 -0.18124642 -0.094816243 -515.13631 0 1013800 -515.13631 -515.13631 -0.0055020138 -0.0075274933 -0.00070917926 -0.0082693688 -515.13631 0 1013900 -515.13631 -515.13631 -0.00022686965 -1.1228571e-05 -0.00055618126 -0.00011319912 -515.13631 0 1013920 -515.13631 -515.13631 -9.8598517e-05 -0.00017042598 2.3707252e-05 -0.00014907682 -515.13631 0 Loop time of 0.730416 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.13482853 -515.136309484 -515.136309484 Force two-norm initial, final = 0.572635 2.10446e-07 Force max component initial, final = 0.542797 1.35093e-07 Final line search alpha, max atom move = 1 1.35093e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61529 | 0.61529 | 0.61529 | 0.0 | 84.24 Neigh | 0.026836 | 0.026836 | 0.026836 | 0.0 | 3.67 Comm | 0.021194 | 0.021194 | 0.021194 | 0.0 | 2.90 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.09 Other | | 0.06628 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1013920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013920 -515.10929 -515.10929 178.29024 62.67997 3.2525451 468.9382 -515.10929 0 1014000 -515.10999 -515.10999 1.7922688 5.2729517 0.35727937 -0.25342459 -515.10999 0 1014100 -515.10999 -515.10999 0.74761604 1.2312765 0.89810632 0.11346531 -515.10999 0 1014200 -515.10999 -515.10999 0.99758095 0.075737155 1.8432915 1.0737142 -515.10999 0 1014300 -515.10999 -515.10999 -1.1423905 -1.3992721 -0.94544622 -1.0824531 -515.10999 0 1014400 -515.10999 -515.10999 0.15442146 0.24407773 -0.13248335 0.35167 -515.10999 0 1014500 -515.10999 -515.10999 0.057787212 0.25448454 0.011358767 -0.092481671 -515.10999 0 1014600 -515.10999 -515.10999 0.017778116 0.015714704 0.021069453 0.016550191 -515.10999 0 1014612 -515.10999 -515.10999 0.012119352 -0.029685876 0.043485486 0.022558446 -515.10999 0 Loop time of 0.804294 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.109293738 -515.109992972 -515.109992972 Force two-norm initial, final = 0.395099 4.82565e-05 Force max component initial, final = 0.371717 3.44755e-05 Final line search alpha, max atom move = 1 3.44755e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68202 | 0.68202 | 0.68202 | 0.0 | 84.80 Neigh | 0.025413 | 0.025413 | 0.025413 | 0.0 | 3.16 Comm | 0.022998 | 0.022998 | 0.022998 | 0.0 | 2.86 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.11 Other | | 0.0728 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1014612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014612 -515.09735 -515.09735 51.253651 -41.677873 -5.1901459 200.62897 -515.09735 0 1014700 -515.09748 -515.09748 4.9839691 5.9212582 6.2673499 2.7632993 -515.09748 0 1014800 -515.09748 -515.09748 -0.27294916 -0.53436877 -1.1312221 0.84674337 -515.09748 0 1014900 -515.09748 -515.09748 -0.12290313 0.42355663 -0.3282141 -0.46405192 -515.09748 0 1015000 -515.09748 -515.09748 0.0024928583 0.059797784 -0.021983928 -0.03033528 -515.09748 0 1015100 -515.09748 -515.09748 0.0040826292 0.0031692741 0.0043819926 0.0046966209 -515.09748 0 1015200 -515.09748 -515.09748 0.00056234361 0.00056838268 0.00096264181 0.00015600634 -515.09748 0 1015300 -515.09748 -515.09748 4.4851606e-05 0.00037866228 5.5569516e-05 -0.00029967698 -515.09748 0 1015400 -515.09748 -515.09748 6.4447554e-08 9.1200437e-08 7.2138998e-08 3.0003226e-08 -515.09748 0 1015445 -515.09748 -515.09748 -1.0323046e-07 -1.805821e-07 -5.1372064e-08 -7.7737201e-08 -515.09748 0 Loop time of 0.963784 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 = -515.097346732 -515.097480665 -515.097480665 Force two-norm initial, final = 0.171358 1.62055e-10 Force max component initial, final = 0.159057 1.43172e-10 Final line search alpha, max atom move = 1 1.43172e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82762 | 0.82762 | 0.82762 | 0.0 | 85.87 Neigh | 0.018203 | 0.018203 | 0.018203 | 0.0 | 1.89 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 2.84 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.10 Other | | 0.08942 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1015445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015445 -515.09764 -515.09764 -5.3371542 9.9648577 -11.331905 -14.644415 -515.09764 0 1015500 -515.09764 -515.09764 0.067127357 0.36820458 0.82753258 -0.99435509 -515.09764 0 1015600 -515.09764 -515.09764 0.042329573 -0.19435534 0.24156939 0.079774667 -515.09764 0 1015700 -515.09764 -515.09764 0.0045952177 0.05404907 -0.04387932 0.0036159026 -515.09764 0 1015800 -515.09764 -515.09764 0.0096454672 0.010113134 0.010524384 0.0082988835 -515.09764 0 1015900 -515.09764 -515.09764 6.9116268e-06 3.9322725e-06 9.8016077e-06 7.0010002e-06 -515.09764 0 1016000 -515.09764 -515.09764 3.7263977e-09 1.5011632e-08 2.3427525e-09 -6.1751917e-09 -515.09764 0 1016040 -515.09764 -515.09764 -2.7891388e-09 -5.2989329e-09 -2.186737e-09 -8.817464e-10 -515.09764 0 Loop time of 0.676266 on 1 procs for 595 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 = -515.097635285 -515.097635732 -515.097635732 Force two-norm initial, final = 0.0168402 8.20595e-12 Force max component initial, final = 0.0116105 4.2011e-12 Final line search alpha, max atom move = 1 4.2011e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59643 | 0.59643 | 0.59643 | 0.0 | 88.19 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.16 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 2.64 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.10 Other | | 0.06014 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1016040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016040 -515.11032 -515.11032 -60.353553 60.83976 -17.103501 -224.79692 -515.11032 0 1016100 -515.11047 -515.11047 -0.15549228 1.7349499 -3.7399786 1.5385519 -515.11047 0 1016200 -515.11048 -515.11048 0.29342807 0.46152702 1.3033346 -0.88457742 -515.11048 0 1016300 -515.11048 -515.11048 0.17922301 0.49063273 -0.15731893 0.20435521 -515.11048 0 1016400 -515.11048 -515.11048 -0.02721886 0.017848031 -0.0037361878 -0.095768422 -515.11048 0 1016500 -515.11048 -515.11048 0.003692993 0.016670102 -0.0053918928 -0.00019922984 -515.11048 0 1016600 -515.11048 -515.11048 5.8148983e-05 0.000118227 0.00011424586 -5.8025913e-05 -515.11048 0 1016700 -515.11048 -515.11048 2.2396097e-06 2.5249042e-06 1.0866682e-06 3.1072568e-06 -515.11048 0 1016749 -515.11048 -515.11048 -9.7093435e-08 -9.4389885e-08 -1.1925914e-07 -7.7631278e-08 -515.11048 0 Loop time of 0.883164 on 1 procs for 709 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 = -515.110317337 -515.11047912 -515.11047912 Force two-norm initial, final = 0.193949 1.64677e-10 Force max component initial, final = 0.178224 9.4547e-11 Final line search alpha, max atom move = 1 9.4547e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75694 | 0.75694 | 0.75694 | 0.0 | 85.71 Neigh | 0.022705 | 0.022705 | 0.022705 | 0.0 | 2.57 Comm | 0.024277 | 0.024277 | 0.024277 | 0.0 | 2.75 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.10 Other | | 0.07821 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016749 -515.13663 -515.13663 -183.01035 -47.907911 -24.292096 -476.83104 -515.13663 0 1016800 -515.13735 -515.13735 -22.326852 -23.307544 -23.271088 -20.401924 -515.13735 0 1016900 -515.13738 -515.13738 -0.075422921 -0.3262183 -0.33350907 0.4334586 -515.13738 0 1017000 -515.13738 -515.13738 -0.069698231 -0.22278767 0.041630141 -0.02793716 -515.13738 0 1017100 -515.13738 -515.13738 -0.12178668 -0.077414431 -0.20215234 -0.085793282 -515.13738 0 1017200 -515.13738 -515.13738 -0.00028583766 -0.0017184053 -0.0034239435 0.0042848358 -515.13738 0 1017300 -515.13738 -515.13738 -1.87541e-06 1.5146605e-05 -2.4966512e-05 4.1936773e-06 -515.13738 0 1017400 -515.13738 -515.13738 -3.012459e-06 -3.207621e-06 -2.317169e-06 -3.512587e-06 -515.13738 0 1017500 -515.13738 -515.13738 2.0542752e-07 2.419525e-07 1.0451806e-07 2.6981199e-07 -515.13738 0 1017560 -515.13738 -515.13738 1.2442663e-09 1.9338977e-09 1.2599176e-09 5.3898361e-10 -515.13738 0 Loop time of 0.956153 on 1 procs for 811 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.13663005 -515.137379434 -515.137379434 Force two-norm initial, final = 0.400072 2.73605e-12 Force max component initial, final = 0.378022 1.53295e-12 Final line search alpha, max atom move = 1 1.53295e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81376 | 0.81376 | 0.81376 | 0.0 | 85.11 Neigh | 0.027457 | 0.027457 | 0.027457 | 0.0 | 2.87 Comm | 0.027137 | 0.027137 | 0.027137 | 0.0 | 2.84 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.10 Other | | 0.08667 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1017560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017560 -515.17845 -515.17845 -223.90832 22.484219 -27.164247 -667.04492 -515.17845 0 1017600 -515.17984 -515.17984 10.871607 27.885673 33.352789 -28.623641 -515.17984 0 1017700 -515.17995 -515.17995 -3.5152898 -3.8924235 -1.9070208 -4.7464252 -515.17995 0 1017800 -515.17995 -515.17995 -0.45948345 -0.13528782 -0.50278388 -0.74037865 -515.17995 0 1017900 -515.17995 -515.17995 -0.11851458 -0.19800877 -0.25149896 0.093963994 -515.17995 0 1018000 -515.17995 -515.17995 0.037130827 -0.064196187 0.062794446 0.11279422 -515.17995 0 1018100 -515.17995 -515.17995 0.00054893645 0.0006700382 0.00066439154 0.0003123796 -515.17995 0 1018113 -515.17995 -515.17995 -0.00084120664 -0.00053949331 -0.0015421192 -0.00044200738 -515.17995 0 Loop time of 0.77488 on 1 procs for 553 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 = -515.178445864 -515.179950006 -515.179950006 Force two-norm initial, final = 0.557832 1.38994e-06 Force max component initial, final = 0.52874 1.22214e-06 Final line search alpha, max atom move = 1 1.22214e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60758 | 0.60758 | 0.60758 | 0.0 | 78.41 Neigh | 0.073683 | 0.073683 | 0.073683 | 0.0 | 9.51 Comm | 0.023753 | 0.023753 | 0.023753 | 0.0 | 3.07 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.09 Other | | 0.06906 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 140 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 : 1018113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018113 -515.235 -515.235 -255.32904 101.07321 -28.466957 -838.59337 -515.235 0 1018200 -515.23739 -515.23739 14.28287 -22.982523 63.513614 2.3175197 -515.23739 0 1018300 -515.23743 -515.23743 -0.42893976 0.080031684 3.6374313 -5.0042823 -515.23743 0 1018400 -515.23744 -515.23744 1.2560671 -1.3255486 1.2107353 3.8830146 -515.23744 0 1018500 -515.23744 -515.23744 -0.021986837 -0.16334457 0.072430477 0.024953584 -515.23744 0 1018600 -515.23744 -515.23744 -0.005328856 -0.0048555088 -0.0068129482 -0.0043181111 -515.23744 0 1018700 -515.23744 -515.23744 6.1073549e-07 -7.8058013e-07 5.3383092e-06 -2.7255226e-06 -515.23744 0 1018800 -515.23744 -515.23744 7.6416671e-07 5.3843394e-07 1.0141721e-06 7.3989405e-07 -515.23744 0 1018807 -515.23744 -515.23744 -7.6960757e-07 -1.0820586e-06 -8.201694e-07 -4.0659467e-07 -515.23744 0 Loop time of 0.956289 on 1 procs for 694 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 = -515.234996362 -515.237437064 -515.237437064 Force two-norm initial, final = 0.706054 1.12475e-09 Force max component initial, final = 0.664592 8.57305e-10 Final line search alpha, max atom move = 1 8.57305e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77565 | 0.77565 | 0.77565 | 0.0 | 81.11 Neigh | 0.072353 | 0.072353 | 0.072353 | 0.0 | 7.57 Comm | 0.033695 | 0.033695 | 0.033695 | 0.0 | 3.52 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.09 Other | | 0.07362 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1018807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018807 -515.30522 -515.30522 -282.9034 168.33974 -27.694413 -989.35554 -515.30522 0 1018900 -515.30869 -515.30869 -6.1808797 6.8298968 -32.154487 6.7819512 -515.30869 0 1019000 -515.30871 -515.30871 -3.4055373 0.38179794 -1.732493 -8.8659169 -515.30871 0 1019100 -515.30872 -515.30872 1.2215885 -0.075529917 1.8432834 1.8970121 -515.30872 0 1019200 -515.30872 -515.30872 -0.47721378 -0.33915824 -0.69780609 -0.39467701 -515.30872 0 1019287 -515.30872 -515.30872 0.061444835 -0.068534155 0.16670417 0.086164492 -515.30872 0 Loop time of 0.593215 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.305219207 -515.308715695 -515.308715695 Force two-norm initial, final = 0.839041 0.000194456 Force max component initial, final = 0.783895 0.000132052 Final line search alpha, max atom move = 1 0.000132052 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48443 | 0.48443 | 0.48443 | 0.0 | 81.66 Neigh | 0.038743 | 0.038743 | 0.038743 | 0.0 | 6.53 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 3.00 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.0516 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1019287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019287 -515.38747 -515.38747 -315.56366 199.76449 -29.831944 -1116.6235 -515.38747 0 1019300 -515.39126 -515.39126 52.115621 -84.341361 167.20532 73.482908 -515.39126 0 1019400 -515.39207 -515.39207 15.402614 31.681464 -5.0673811 19.59376 -515.39207 0 1019500 -515.39209 -515.39209 -2.3779961 -3.4367565 -3.7347654 0.037533692 -515.39209 0 1019600 -515.39209 -515.39209 -0.061550737 0.21249563 -0.62171227 0.22456443 -515.39209 0 1019700 -515.39209 -515.39209 -0.0010128513 -0.012586054 0.0060453283 0.0035021722 -515.39209 0 1019800 -515.39209 -515.39209 -4.3615512e-05 5.1432042e-05 -1.8678114e-05 -0.00016360047 -515.39209 0 1019900 -515.39209 -515.39209 -8.5340288e-06 -6.8308958e-06 -1.5710014e-05 -3.0611765e-06 -515.39209 0 1020000 -515.39209 -515.39209 5.6967035e-08 6.0254627e-07 1.1659617e-06 -1.5976068e-06 -515.39209 0 1020098 -515.39209 -515.39209 -5.4346658e-09 -2.8692298e-09 -1.1119456e-08 -2.3153113e-09 -515.39209 0 Loop time of 1.00156 on 1 procs for 811 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.38747087 -515.392089306 -515.392089306 Force two-norm initial, final = 0.949381 1.04581e-11 Force max component initial, final = 0.884505 8.80556e-12 Final line search alpha, max atom move = 1 8.80556e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8254 | 0.8254 | 0.8254 | 0.0 | 82.41 Neigh | 0.056706 | 0.056706 | 0.056706 | 0.0 | 5.66 Comm | 0.029805 | 0.029805 | 0.029805 | 0.0 | 2.98 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.10 Other | | 0.08851 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1020098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020098 -515.481 -515.481 -395.82095 128.79497 -78.049346 -1238.2085 -515.481 0 1020100 -515.48132 -515.48132 -207.55833 -352.9974 -318.01024 48.332641 -515.48132 0 1020200 -515.48677 -515.48677 8.7884186 5.5950567 0.28445856 20.48574 -515.48677 0 1020300 -515.48679 -515.48679 1.1424453 -0.59363933 1.539067 2.4819083 -515.48679 0 1020400 -515.48679 -515.48679 -0.36172421 -0.60345441 -0.16083882 -0.32087938 -515.48679 0 1020500 -515.48679 -515.48679 -0.12572721 -0.047546497 -0.22765208 -0.10198307 -515.48679 0 1020600 -515.48679 -515.48679 -0.0009750726 5.4256961e-05 -0.00075193708 -0.0022275377 -515.48679 0 1020700 -515.48679 -515.48679 -1.4803956e-05 -1.4930722e-05 -1.9207731e-05 -1.0273416e-05 -515.48679 0 1020759 -515.48679 -515.48679 1.233151e-06 2.0941172e-06 5.5241437e-06 -3.9188079e-06 -515.48679 0 Loop time of 0.840778 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.481002082 -515.486790647 -515.486790647 Force two-norm initial, final = 1.0459 5.85881e-09 Force max component initial, final = 0.980528 4.37316e-09 Final line search alpha, max atom move = 1 4.37316e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69281 | 0.69281 | 0.69281 | 0.0 | 82.40 Neigh | 0.04764 | 0.04764 | 0.04764 | 0.0 | 5.67 Comm | 0.024854 | 0.024854 | 0.024854 | 0.0 | 2.96 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.09 Other | | 0.07455 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020759 -515.58156 -515.58156 -476.51174 102.97399 -112.97197 -1419.5372 -515.58156 0 1020800 -515.5881 -515.5881 36.140816 -23.996042 98.206229 34.212261 -515.5881 0 1020900 -515.58856 -515.58856 -15.872563 -25.721951 -13.186751 -8.7089872 -515.58856 0 1021000 -515.58857 -515.58857 2.5472238 1.5315333 2.0952814 4.0148565 -515.58857 0 1021100 -515.58857 -515.58857 -0.29298428 -0.097984291 -2.0335186 1.2525501 -515.58857 0 1021200 -515.58857 -515.58857 0.0093998688 -0.36914139 0.18871078 0.20863021 -515.58857 0 1021300 -515.58857 -515.58857 0.013017109 0.027414892 0.0037906923 0.0078457408 -515.58857 0 1021400 -515.58857 -515.58857 -0.00020364665 -0.00015066367 -3.4043945e-05 -0.00042623232 -515.58857 0 1021500 -515.58857 -515.58857 -2.4047067e-09 -3.9878117e-06 6.3398736e-06 -2.359276e-06 -515.58857 0 1021581 -515.58857 -515.58857 7.3306974e-08 1.2295586e-07 4.9217428e-08 4.7747635e-08 -515.58857 0 Loop time of 1.01302 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 = -515.58156235 -515.588570057 -515.588570057 Force two-norm initial, final = 1.18891 1.15132e-10 Force max component initial, final = 1.12374 9.72836e-11 Final line search alpha, max atom move = 1 9.72836e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84626 | 0.84626 | 0.84626 | 0.0 | 83.54 Neigh | 0.04441 | 0.04441 | 0.04441 | 0.0 | 4.38 Comm | 0.029307 | 0.029307 | 0.029307 | 0.0 | 2.89 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.10 Other | | 0.09188 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021581 -515.68489 -515.68489 -516.4606 80.234804 -94.762901 -1534.8537 -515.68489 0 1021600 -515.69117 -515.69117 53.272324 12.19139 150.38741 -2.7618284 -515.69117 0 1021700 -515.69206 -515.69206 -36.411624 4.0757923 -25.832234 -87.478431 -515.69206 0 1021800 -515.69218 -515.69218 -10.927103 -1.3541368 -25.055087 -6.3720858 -515.69218 0 1021900 -515.69219 -515.69219 1.5774357 1.2292494 3.0763421 0.42671572 -515.69219 0 1022000 -515.69219 -515.69219 -0.22272347 -0.2677752 -0.43821493 0.037819709 -515.69219 0 1022100 -515.69219 -515.69219 -0.13263546 -0.19370859 -0.089773036 -0.11442474 -515.69219 0 1022200 -515.69219 -515.69219 -0.1879621 -0.063246811 -0.38420251 -0.11643697 -515.69219 0 1022300 -515.69219 -515.69219 -0.0011864377 0.0091356497 -0.0069410938 -0.005753869 -515.69219 0 1022325 -515.69219 -515.69219 0.00018415058 -0.00038116794 0.00026453406 0.00066908563 -515.69219 0 Loop time of 1.00342 on 1 procs for 744 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684892221 -515.692187173 -515.692187173 Force two-norm initial, final = 1.27382 7.43844e-06 Force max component initial, final = 1.21455 1.45704e-06 Final line search alpha, max atom move = 1 1.45704e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78642 | 0.78642 | 0.78642 | 0.0 | 78.37 Neigh | 0.099647 | 0.099647 | 0.099647 | 0.0 | 9.93 Comm | 0.03202 | 0.03202 | 0.03202 | 0.0 | 3.19 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.09 Other | | 0.08424 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 184 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 : 1022325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022325 -515.78085 -515.78085 -460.53443 64.060498 -62.795483 -1382.8683 -515.78085 0 1022400 -515.78655 -515.78655 -17.466852 -6.5893982 -66.251664 20.440508 -515.78655 0 1022500 -515.78662 -515.78662 3.1464209 5.9522977 6.5798337 -3.0928688 -515.78662 0 1022600 -515.78663 -515.78663 0.16374585 0.064293934 0.2112399 0.21570372 -515.78663 0 1022700 -515.78663 -515.78663 -0.00072858781 0.015513277 -0.016943034 -0.00075600657 -515.78663 0 1022800 -515.78663 -515.78663 1.3315005e-06 -6.7413337e-05 6.2929569e-05 8.4782693e-06 -515.78663 0 1022900 -515.78663 -515.78663 -6.5540808e-09 -1.1589925e-08 -6.3322969e-08 5.5250651e-08 -515.78663 0 1022910 -515.78663 -515.78663 -9.0162796e-09 5.5786185e-09 -5.65483e-09 -2.6972627e-08 -515.78663 0 Loop time of 0.787724 on 1 procs for 585 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 = -515.780847553 -515.786625448 -515.786625448 Force two-norm initial, final = 1.1458 2.37916e-11 Force max component initial, final = 1.09386 2.13385e-11 Final line search alpha, max atom move = 1 2.13385e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64544 | 0.64544 | 0.64544 | 0.0 | 81.94 Neigh | 0.05391 | 0.05391 | 0.05391 | 0.0 | 6.84 Comm | 0.022636 | 0.022636 | 0.022636 | 0.0 | 2.87 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.06492 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1022910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022910 -515.85606 -515.85606 -345.8541 27.704653 -16.255342 -1049.0116 -515.85606 0 1023000 -515.85931 -515.85931 -10.534235 -16.804494 -4.3135995 -10.484611 -515.85931 0 1023100 -515.85935 -515.85935 4.1859485 7.6154078 6.0617661 -1.1193283 -515.85935 0 1023200 -515.85935 -515.85935 2.4963086 1.3161993 2.8683077 3.3044186 -515.85935 0 1023300 -515.85935 -515.85935 0.281219 2.0750132 -0.078700654 -1.1526556 -515.85935 0 1023400 -515.85935 -515.85935 0.0092452869 0.22957623 -0.02207614 -0.17976423 -515.85935 0 1023500 -515.85935 -515.85935 -0.0036363656 -0.0035872023 -0.0039265612 -0.0033953334 -515.85935 0 1023545 -515.85935 -515.85935 4.9786942e-07 3.5364304e-06 1.8066534e-06 -3.8494756e-06 -515.85935 0 Loop time of 0.745219 on 1 procs for 635 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856063463 -515.85934899 -515.85934899 Force two-norm initial, final = 0.868362 1.62249e-08 Force max component initial, final = 0.829507 3.93569e-09 Final line search alpha, max atom move = 1 3.93569e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62688 | 0.62688 | 0.62688 | 0.0 | 84.12 Neigh | 0.030285 | 0.030285 | 0.030285 | 0.0 | 4.06 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 2.89 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.0657 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1023545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023545 -515.89836 -515.89836 -195.52926 -36.645359 42.318758 -592.26118 -515.89836 0 1023600 -515.89933 -515.89933 -4.6399801 3.2376659 -20.194848 3.0372419 -515.89933 0 1023700 -515.89935 -515.89935 -0.41777121 -4.1065936 4.8733977 -2.0201177 -515.89935 0 1023800 -515.89935 -515.89935 1.6814982 1.491528 1.2720345 2.280932 -515.89935 0 1023900 -515.89935 -515.89935 0.041041405 0.092475229 0.082540115 -0.051891129 -515.89935 0 1024000 -515.89935 -515.89935 -0.0025977136 0.023598831 -0.0014981729 -0.029893799 -515.89935 0 1024100 -515.89935 -515.89935 -2.9842463e-05 -3.9305419e-05 -2.7937776e-05 -2.2284193e-05 -515.89935 0 1024200 -515.89935 -515.89935 -5.6621809e-07 1.0787815e-07 -4.960091e-07 -1.3105233e-06 -515.89935 0 1024203 -515.89935 -515.89935 -1.1004386e-08 -7.0525464e-07 1.1260943e-06 -4.5385285e-07 -515.89935 0 Loop time of 0.85268 on 1 procs for 658 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 = -515.898357377 -515.899354417 -515.899354417 Force two-norm initial, final = 0.491222 1.11586e-09 Force max component initial, final = 0.468222 8.90118e-10 Final line search alpha, max atom move = 1 8.90118e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71697 | 0.71697 | 0.71697 | 0.0 | 84.08 Neigh | 0.034765 | 0.034765 | 0.034765 | 0.0 | 4.08 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 2.78 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.09 Other | | 0.07637 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1024203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024203 -515.90064 -515.90064 -22.982661 -114.61739 106.36847 -60.699064 -515.90064 0 1024300 -515.90065 -515.90065 0.58469143 0.6884793 0.13130791 0.93428708 -515.90065 0 1024400 -515.90065 -515.90065 0.14267896 -0.049002399 1.3086086 -0.83156932 -515.90065 0 1024500 -515.90065 -515.90065 -0.0012952721 0.1437944 0.044179877 -0.19186009 -515.90065 0 1024600 -515.90065 -515.90065 0.0012254681 -0.00050987246 0.0012077866 0.0029784903 -515.90065 0 1024604 -515.90065 -515.90065 -0.00075635439 -0.0008245662 -0.00070421035 -0.00074028662 -515.90065 0 Loop time of 0.531658 on 1 procs for 401 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 = -515.900643764 -515.900653216 -515.900653216 Force two-norm initial, final = 0.13275 1.58251e-06 Force max component initial, final = 0.0906013 6.51817e-07 Final line search alpha, max atom move = 1 6.51817e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45555 | 0.45555 | 0.45555 | 0.0 | 85.68 Neigh | 0.0028906 | 0.0028906 | 0.0028906 | 0.0 | 0.54 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 4.60 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.09 Other | | 0.04821 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1024604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024604 -515.8639 -515.8639 125.56565 -214.68513 137.8019 453.58019 -515.8639 0 1024700 -515.8646 -515.8646 -3.7888342 -5.4104751 3.5010121 -9.4570394 -515.8646 0 1024800 -515.8646 -515.8646 -1.1762432 -2.9670632 -4.7307005 4.1690342 -515.8646 0 1024900 -515.8646 -515.8646 1.3207167 0.59469224 1.3455043 2.0219536 -515.8646 0 1025000 -515.8646 -515.8646 1.1509558 1.2316806 1.5440084 0.67717859 -515.8646 0 1025100 -515.8646 -515.8646 0.024910777 0.015754821 -0.029643586 0.088621096 -515.8646 0 1025200 -515.8646 -515.8646 -0.00035096943 -0.035357211 0.00321957 0.031084733 -515.8646 0 1025300 -515.8646 -515.8646 0.0038576252 -0.038073945 0.011427915 0.038218905 -515.8646 0 1025400 -515.8646 -515.8646 -1.6285152e-05 6.6779074e-05 -9.9505528e-05 -1.6129001e-05 -515.8646 0 1025500 -515.8646 -515.8646 -8.1591032e-09 -4.5715803e-08 3.0256802e-08 -9.0183087e-09 -515.8646 0 1025535 -515.8646 -515.8646 2.8430782e-08 1.503573e-07 -1.6249996e-08 -4.8814959e-08 -515.8646 0 Loop time of 1.13562 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863903059 -515.864603463 -515.864603463 Force two-norm initial, final = 0.430677 1.31593e-10 Force max component initial, final = 0.358535 1.18877e-10 Final line search alpha, max atom move = 1 1.18877e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97078 | 0.97078 | 0.97078 | 0.0 | 85.48 Neigh | 0.027887 | 0.027887 | 0.027887 | 0.0 | 2.46 Comm | 0.032174 | 0.032174 | 0.032174 | 0.0 | 2.83 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.10 Other | | 0.1035 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1025535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025535 -515.79755 -515.79755 240.81565 -297.90258 142.81138 877.53815 -515.79755 0 1025600 -515.79989 -515.79989 -0.65476702 4.2051498 1.0073772 -7.1768281 -515.79989 0 1025700 -515.79992 -515.79992 1.3350561 2.3908306 1.9031364 -0.28879872 -515.79992 0 1025800 -515.79992 -515.79992 0.0076349168 0.13132989 -1.2645452 1.15612 -515.79992 0 1025900 -515.79992 -515.79992 -0.2331956 -0.1435441 0.13391258 -0.68995529 -515.79992 0 1025982 -515.79992 -515.79992 -0.00080254922 -0.014651506 0.024229795 -0.011985937 -515.79992 0 Loop time of 0.576694 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797546285 -515.79992129 -515.79992129 Force two-norm initial, final = 0.777824 2.70635e-05 Force max component initial, final = 0.693713 1.91558e-05 Final line search alpha, max atom move = 1 1.91558e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46794 | 0.46794 | 0.46794 | 0.0 | 81.14 Neigh | 0.040341 | 0.040341 | 0.040341 | 0.0 | 7.00 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 3.00 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.09 Other | | 0.05048 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1025982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025982 -515.71362 -515.71362 356.08736 -297.71419 176.81382 1189.1624 -515.71362 0 1026000 -515.71721 -515.71721 -245.59202 -484.91418 -111.93156 -139.93032 -515.71721 0 1026100 -515.71776 -515.71776 1.6998396 2.2649822 1.5981411 1.2363956 -515.71776 0 1026200 -515.71776 -515.71776 0.97568267 0.31044999 3.2205527 -0.60395472 -515.71776 0 1026300 -515.71776 -515.71776 0.38857313 -0.52099404 1.2027835 0.48392998 -515.71776 0 1026400 -515.71776 -515.71776 -0.0067191218 -0.0024693009 -0.018246456 0.00055839143 -515.71776 0 1026500 -515.71776 -515.71776 -0.0012402413 0.0084823811 -0.0042158615 -0.0079872435 -515.71776 0 1026600 -515.71776 -515.71776 -3.0643805e-05 -5.0413184e-05 -4.0455681e-05 -1.0625512e-06 -515.71776 0 1026700 -515.71776 -515.71776 -5.4513787e-07 3.5059785e-06 3.5289005e-06 -8.6702926e-06 -515.71776 0 1026799 -515.71776 -515.71776 7.6375016e-08 8.8164531e-08 5.9696642e-08 8.1263875e-08 -515.71776 0 Loop time of 0.988642 on 1 procs for 817 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713618664 -515.717762485 -515.717762485 Force two-norm initial, final = 1.02794 1.09345e-10 Force max component initial, final = 0.940207 6.9737e-11 Final line search alpha, max atom move = 1 6.9737e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83668 | 0.83668 | 0.83668 | 0.0 | 84.63 Neigh | 0.033392 | 0.033392 | 0.033392 | 0.0 | 3.38 Comm | 0.028151 | 0.028151 | 0.028151 | 0.0 | 2.85 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.09 Other | | 0.08933 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026799 -515.62403 -515.62403 426.48887 -263.08409 191.00196 1351.5487 -515.62403 0 1026800 -515.62431 -515.62431 -359.32687 -490.53081 -350.56488 -236.88492 -515.62431 0 1026900 -515.62915 -515.62915 21.863439 29.321865 14.856749 21.411705 -515.62915 0 1027000 -515.6292 -515.6292 -0.5575596 -0.32644689 -1.0029583 -0.34327361 -515.6292 0 1027100 -515.6292 -515.6292 0.017808009 -0.10670327 0.13235781 0.027769493 -515.6292 0 1027200 -515.6292 -515.6292 -1.3096457e-05 0.00011937542 -0.00010090886 -5.7755933e-05 -515.6292 0 1027300 -515.6292 -515.6292 1.3797078e-09 -3.7763096e-09 -1.8048766e-09 9.7203096e-09 -515.6292 0 1027371 -515.6292 -515.6292 7.8834903e-09 6.3831998e-09 1.0278749e-08 6.9885218e-09 -515.6292 0 Loop time of 0.71333 on 1 procs for 572 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624025609 -515.629196889 -515.629196889 Force two-norm initial, final = 1.15328 1.34922e-11 Force max component initial, final = 1.06885 8.13064e-12 Final line search alpha, max atom move = 1 8.13064e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58692 | 0.58692 | 0.58692 | 0.0 | 82.28 Neigh | 0.041768 | 0.041768 | 0.041768 | 0.0 | 5.86 Comm | 0.021021 | 0.021021 | 0.021021 | 0.0 | 2.95 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.10 Other | | 0.06282 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1027371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027371 -515.53825 -515.53825 459.79692 -195.64945 190.69243 1384.3478 -515.53825 0 1027400 -515.54322 -515.54322 -48.867399 -8.265865 -35.547782 -102.78855 -515.54322 0 1027500 -515.54353 -515.54353 0.83492726 -5.7204129 2.7366913 5.4885034 -515.54353 0 1027600 -515.54354 -515.54354 -0.0077523354 -1.9467282 0.41643284 1.5070383 -515.54354 0 1027700 -515.54354 -515.54354 -0.010049611 -0.0056666794 -0.0073672716 -0.017114882 -515.54354 0 1027800 -515.54354 -515.54354 9.1304905e-05 9.4721238e-05 9.2182603e-05 8.7010874e-05 -515.54354 0 1027900 -515.54354 -515.54354 3.7287136e-09 -2.2046918e-08 9.5763509e-09 2.3656708e-08 -515.54354 0 1027938 -515.54354 -515.54354 -5.6464552e-09 -5.0474787e-09 -5.1348806e-09 -6.7570061e-09 -515.54354 0 Loop time of 0.734797 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 = -515.538246858 -515.543537645 -515.543537645 Force two-norm initial, final = 1.16976 1.02721e-11 Force max component initial, final = 1.0951 5.3447e-12 Final line search alpha, max atom move = 1 5.3447e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60059 | 0.60059 | 0.60059 | 0.0 | 81.74 Neigh | 0.047108 | 0.047108 | 0.047108 | 0.0 | 6.41 Comm | 0.022015 | 0.022015 | 0.022015 | 0.0 | 3.00 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.09 Other | | 0.06426 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1027938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027938 -515.46304 -515.46304 467.87386 -98.543579 181.75015 1320.415 -515.46304 0 1028000 -515.46763 -515.46763 15.619947 15.914371 -28.359577 59.305048 -515.46763 0 1028100 -515.46775 -515.46775 -0.83524548 0.96364541 -0.49608992 -2.9732919 -515.46775 0 1028200 -515.46775 -515.46775 -1.1390785 -1.2300213 -1.1378188 -1.0493955 -515.46775 0 1028300 -515.46775 -515.46775 -0.21545038 -0.24242514 -0.42840082 0.024474834 -515.46775 0 1028400 -515.46775 -515.46775 -0.11640197 -0.13507896 -0.041963736 -0.17216323 -515.46775 0 1028500 -515.46775 -515.46775 -0.0017397676 -0.001732771 -0.0073866426 0.0039001109 -515.46775 0 1028600 -515.46775 -515.46775 -7.1025426e-06 9.795161e-06 2.8839886e-05 -5.9942675e-05 -515.46775 0 1028657 -515.46775 -515.46775 1.793025e-05 8.7303258e-06 1.1080779e-05 3.3979644e-05 -515.46775 0 Loop time of 0.897142 on 1 procs for 719 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.463043299 -515.467751605 -515.467751605 Force two-norm initial, final = 1.10664 3.04142e-08 Force max component initial, final = 1.04485 2.68868e-08 Final line search alpha, max atom move = 1 2.68868e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75151 | 0.75151 | 0.75151 | 0.0 | 83.77 Neigh | 0.038399 | 0.038399 | 0.038399 | 0.0 | 4.28 Comm | 0.025762 | 0.025762 | 0.025762 | 0.0 | 2.87 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.09 Other | | 0.08047 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1028657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028657 -515.4011 -515.4011 369.61462 -159.65704 131.533 1136.9679 -515.4011 0 1028700 -515.40433 -515.40433 38.964519 179.14476 -24.884863 -37.36634 -515.40433 0 1028800 -515.40451 -515.40451 -0.29552726 -5.1860027 -0.99243963 5.2918605 -515.40451 0 1028900 -515.40452 -515.40452 1.4094839 -2.6047084 2.0690888 4.7640714 -515.40452 0 1029000 -515.40452 -515.40452 1.275321 2.3253499 2.9302239 -1.429611 -515.40452 0 1029100 -515.40452 -515.40452 -0.18722935 -0.25130514 -0.093855736 -0.21652716 -515.40452 0 1029200 -515.40452 -515.40452 -0.075907281 -0.17526264 0.023707147 -0.076166352 -515.40452 0 1029300 -515.40452 -515.40452 -0.062216295 -0.11403132 -0.0060292197 -0.066588343 -515.40452 0 1029400 -515.40452 -515.40452 -0.00146319 0.03121081 0.02619558 -0.06179596 -515.40452 0 1029500 -515.40452 -515.40452 1.8024657e-06 1.6869449e-06 2.9129876e-06 8.0746455e-07 -515.40452 0 1029600 -515.40452 -515.40452 -7.1642368e-09 -1.1154939e-08 -4.6124061e-09 -5.7253653e-09 -515.40452 0 1029635 -515.40452 -515.40452 6.5447847e-09 1.3266278e-09 1.9971499e-09 1.6310576e-08 -515.40452 0 Loop time of 1.24012 on 1 procs for 978 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 = -515.401104269 -515.404516441 -515.404516441 Force two-norm initial, final = 0.954237 1.64376e-11 Force max component initial, final = 0.89998 1.29099e-11 Final line search alpha, max atom move = 1 1.29099e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0525 | 1.0525 | 1.0525 | 0.0 | 84.87 Neigh | 0.041419 | 0.041419 | 0.041419 | 0.0 | 3.34 Comm | 0.035944 | 0.035944 | 0.035944 | 0.0 | 2.90 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.09 Other | | 0.1089 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1029635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029635 -515.3528 -515.3528 329.89023 -70.710011 107.62375 952.75695 -515.3528 0 1029700 -515.35512 -515.35512 -40.132484 -51.381293 -55.528455 -13.487705 -515.35512 0 1029800 -515.35517 -515.35517 -0.40822023 -5.607253 1.9330108 2.4495815 -515.35517 0 1029900 -515.35518 -515.35518 -0.020057554 3.513653 -1.4050528 -2.1687728 -515.35518 0 1030000 -515.35518 -515.35518 1.2985577 4.9956366 1.555346 -2.6553094 -515.35518 0 1030100 -515.35518 -515.35518 -0.04131268 -0.024277686 -0.052129357 -0.047530997 -515.35518 0 1030200 -515.35518 -515.35518 -0.15097471 -0.049391115 -0.2448685 -0.15866453 -515.35518 0 1030300 -515.35518 -515.35518 -0.034461221 -0.073738759 0.0026302934 -0.032275197 -515.35518 0 1030400 -515.35518 -515.35518 0.0052321385 0.004874107 0.0063479926 0.0044743158 -515.35518 0 1030462 -515.35518 -515.35518 6.4457975e-07 3.3214429e-06 -9.5116196e-07 -4.3654169e-07 -515.35518 0 Loop time of 1.00775 on 1 procs for 827 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.352795164 -515.355177848 -515.355177848 Force two-norm initial, final = 0.792491 8.91532e-09 Force max component initial, final = 0.754368 2.63058e-09 Final line search alpha, max atom move = 1 2.63058e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85413 | 0.85413 | 0.85413 | 0.0 | 84.76 Neigh | 0.029629 | 0.029629 | 0.029629 | 0.0 | 2.94 Comm | 0.028071 | 0.028071 | 0.028071 | 0.0 | 2.79 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.09 Other | | 0.0948 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1030462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030462 -515.31994 -515.31994 262.33459 25.499169 72.708231 688.79637 -515.31994 0 1030500 -515.32115 -515.32115 10.73012 15.574933 3.2054081 13.410019 -515.32115 0 1030600 -515.32119 -515.32119 -4.1267506 -6.0852915 -4.9053201 -1.3896401 -515.32119 0 1030700 -515.32119 -515.32119 -6.0371122 -7.5634155 -7.9735458 -2.5743753 -515.32119 0 1030800 -515.32119 -515.32119 -3.0597417 -3.4829334 -3.8745505 -1.8217413 -515.32119 0 1030900 -515.3212 -515.3212 -0.028855247 -0.13623702 -0.078494091 0.12816537 -515.3212 0 1031000 -515.3212 -515.3212 -0.077693152 0.062082436 -0.11243184 -0.18273005 -515.3212 0 1031100 -515.3212 -515.3212 -0.08817429 -0.16790782 -0.13034393 0.033728887 -515.3212 0 1031200 -515.3212 -515.3212 0.00015998522 0.0024904313 -0.002038501 2.8025416e-05 -515.3212 0 1031300 -515.3212 -515.3212 -1.5993687e-07 -3.5472767e-07 -3.7593124e-07 2.5084829e-07 -515.3212 0 1031374 -515.3212 -515.3212 -2.3138865e-08 -2.482696e-08 -2.3091909e-08 -2.1497725e-08 -515.3212 0 Loop time of 1.1892 on 1 procs for 912 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 = -515.319937567 -515.32120025 -515.32120025 Force two-norm initial, final = 0.572019 4.56875e-11 Force max component initial, final = 0.545505 1.96657e-11 Final line search alpha, max atom move = 1 1.96657e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 85.52 Neigh | 0.038849 | 0.038849 | 0.038849 | 0.0 | 3.27 Comm | 0.031132 | 0.031132 | 0.031132 | 0.0 | 2.62 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.10 Other | | 0.1008 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1031374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031374 -515.30176 -515.30176 122.36177 -4.5509053 27.850604 343.78562 -515.30176 0 1031400 -515.30209 -515.30209 10.723293 18.678164 6.0502963 7.4414188 -515.30209 0 1031500 -515.30213 -515.30213 0.31649727 0.377246 -0.57016874 1.1424145 -515.30213 0 1031600 -515.30213 -515.30213 0.47182299 0.98719163 0.3671579 0.061119424 -515.30213 0 1031700 -515.30213 -515.30213 0.28473783 0.054406976 0.95893621 -0.15912968 -515.30213 0 1031800 -515.30213 -515.30213 0.13957204 -0.023647304 -0.24030477 0.68266818 -515.30213 0 1031900 -515.30213 -515.30213 0.0076825482 0.0096081789 -0.0053955137 0.018834979 -515.30213 0 1032000 -515.30213 -515.30213 0.0006561183 0.00077467634 0.00039719911 0.00079647945 -515.30213 0 1032100 -515.30213 -515.30213 1.8234553e-08 -6.845763e-07 -6.7726028e-07 1.4165402e-06 -515.30213 0 1032182 -515.30213 -515.30213 -9.2374767e-09 -8.0000817e-09 -1.1256546e-08 -8.4558023e-09 -515.30213 0 Loop time of 0.974139 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.301763541 -515.302131594 -515.302131594 Force two-norm initial, final = 0.287472 2.25555e-11 Force max component initial, final = 0.272319 8.91742e-12 Final line search alpha, max atom move = 1 8.91742e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84178 | 0.84178 | 0.84178 | 0.0 | 86.41 Neigh | 0.014326 | 0.014326 | 0.014326 | 0.0 | 1.47 Comm | 0.027105 | 0.027105 | 0.027105 | 0.0 | 2.78 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.10 Other | | 0.08974 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1032182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032182 -515.29588 -515.29588 20.891847 -19.077602 -2.1033511 83.856495 -515.29588 0 1032200 -515.2959 -515.2959 -1.5447226 -10.006801 -3.1136038 8.4862371 -515.2959 0 1032300 -515.2959 -515.2959 -0.12818048 -0.045631954 -0.37399967 0.035090186 -515.2959 0 1032400 -515.2959 -515.2959 -0.07450057 -0.13640421 0.036218105 -0.12331561 -515.2959 0 1032500 -515.2959 -515.2959 -0.00092727116 -0.00010090757 -0.00060063574 -0.0020802702 -515.2959 0 1032517 -515.2959 -515.2959 0.0037631446 0.009832507 0.0004984819 0.00095844505 -515.2959 0 Loop time of 0.38047 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.295877658 -515.295904568 -515.295904568 Force two-norm initial, final = 0.0726401 8.54864e-06 Force max component initial, final = 0.0664305 7.78943e-06 Final line search alpha, max atom move = 1 7.78943e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32865 | 0.32865 | 0.32865 | 0.0 | 86.38 Neigh | 0.0061946 | 0.0061946 | 0.0061946 | 0.0 | 1.63 Comm | 0.010524 | 0.010524 | 0.010524 | 0.0 | 2.77 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.09 Other | | 0.03469 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1032517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032517 -515.30237 -515.30237 -36.957153 38.934666 -24.029968 -125.77616 -515.30237 0 1032600 -515.30242 -515.30242 0.45814025 -1.0242756 -0.13146138 2.5301577 -515.30242 0 1032700 -515.30242 -515.30242 -0.78829344 -1.1259615 -0.62009311 -0.6188257 -515.30242 0 1032800 -515.30242 -515.30242 -0.00050040112 -0.00091839836 -0.00080797209 0.00022516709 -515.30242 0 1032900 -515.30242 -515.30242 -3.845448e-06 9.8256714e-05 9.8848838e-05 -0.0002086419 -515.30242 0 1033000 -515.30242 -515.30242 -3.6345866e-09 -1.422888e-08 -1.1861377e-08 1.5186497e-08 -515.30242 0 1033043 -515.30242 -515.30242 -1.4885875e-09 1.2584191e-09 -1.1770544e-08 6.0463625e-09 -515.30242 0 Loop time of 0.619542 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 = -515.302370952 -515.302418945 -515.302418945 Force two-norm initial, final = 0.11054 1.46269e-11 Force max component initial, final = 0.0996408 9.32449e-12 Final line search alpha, max atom move = 1 9.32449e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52873 | 0.52873 | 0.52873 | 0.0 | 85.34 Neigh | 0.01625 | 0.01625 | 0.01625 | 0.0 | 2.62 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 2.82 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.10 Other | | 0.05638 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1033043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033043 -515.32154 -515.32154 -128.41793 14.417357 -47.511524 -352.15964 -515.32154 0 1033100 -515.32193 -515.32193 7.983735 13.422375 4.142142 6.3866883 -515.32193 0 1033200 -515.32194 -515.32194 -2.0159425 -2.6410219 -1.6281937 -1.7786119 -515.32194 0 1033300 -515.32194 -515.32194 -0.20682869 0.48474743 -0.13285683 -0.97237667 -515.32194 0 1033400 -515.32194 -515.32194 0.0096816189 -0.025966854 -0.025987262 0.080998973 -515.32194 0 1033500 -515.32194 -515.32194 0.015474598 0.030600341 -0.064651621 0.080475073 -515.32194 0 1033583 -515.32194 -515.32194 -0.000237355 0.00094950587 -0.00052882836 -0.0011327425 -515.32194 0 Loop time of 0.664294 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321535711 -515.321942325 -515.321942325 Force two-norm initial, final = 0.296368 1.4106e-06 Force max component initial, final = 0.278975 8.97345e-07 Final line search alpha, max atom move = 1 8.97345e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56202 | 0.56202 | 0.56202 | 0.0 | 84.60 Neigh | 0.021872 | 0.021872 | 0.021872 | 0.0 | 3.29 Comm | 0.019042 | 0.019042 | 0.019042 | 0.0 | 2.87 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.10 Other | | 0.06057 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1033583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033583 -515.35548 -515.35548 -212.74315 -2.3963567 -69.319349 -566.51374 -515.35548 0 1033600 -515.35643 -515.35643 3.6254672 -23.231626 9.8292247 24.278803 -515.35643 0 1033700 -515.35656 -515.35656 3.1402846 -0.35813558 3.8194127 5.9595766 -515.35656 0 1033800 -515.35657 -515.35657 0.25266579 -0.34291633 1.9184105 -0.81749683 -515.35657 0 1033900 -515.35657 -515.35657 0.59456876 0.72701012 0.34204344 0.71465274 -515.35657 0 1034000 -515.35657 -515.35657 0.079155125 0.18667786 -0.048514035 0.099301546 -515.35657 0 1034100 -515.35657 -515.35657 0.08231949 0.12915342 -0.012613412 0.13041846 -515.35657 0 1034200 -515.35657 -515.35657 0.01591845 0.025378595 -0.0076572713 0.030034027 -515.35657 0 1034300 -515.35657 -515.35657 0.0080401953 0.0082677028 0.0084220177 0.0074308653 -515.35657 0 Loop time of 0.861565 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 = -515.355483275 -515.356566446 -515.356566446 Force two-norm initial, final = 0.476432 1.27555e-05 Force max component initial, final = 0.448737 6.66994e-06 Final line search alpha, max atom move = 1 6.66994e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72574 | 0.72574 | 0.72574 | 0.0 | 84.24 Neigh | 0.031985 | 0.031985 | 0.031985 | 0.0 | 3.71 Comm | 0.024719 | 0.024719 | 0.024719 | 0.0 | 2.87 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.09 Other | | 0.07816 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1034300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034300 -515.40377 -515.40377 -243.14542 88.748729 -86.92765 -731.25732 -515.40377 0 1034400 -515.40563 -515.40563 -0.065147774 9.1599546 23.710604 -33.066002 -515.40563 0 1034500 -515.40563 -515.40563 -0.054896068 -0.14243596 -0.14975603 0.12750379 -515.40563 0 1034600 -515.40563 -515.40563 0.55274986 0.41025115 0.32937561 0.91862282 -515.40563 0 1034700 -515.40563 -515.40563 0.099788303 -0.018523021 0.31427208 0.0036158502 -515.40563 0 1034800 -515.40563 -515.40563 0.0077556296 0.027296466 -0.011506296 0.0074767192 -515.40563 0 1034900 -515.40563 -515.40563 0.0065742074 0.016251344 -0.01417323 0.017644508 -515.40563 0 1035000 -515.40563 -515.40563 0.0072161681 0.0034245812 0.0072143994 0.011009524 -515.40563 0 1035100 -515.40563 -515.40563 2.2321352e-05 -5.5157769e-05 5.8740973e-05 6.3380852e-05 -515.40563 0 1035130 -515.40563 -515.40563 3.0452995e-08 -5.7152097e-07 5.6112443e-07 1.0175551e-07 -515.40563 0 Loop time of 0.99932 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.403773054 -515.40563227 -515.40563227 Force two-norm initial, final = 0.619581 1.62171e-09 Force max component initial, final = 0.579133 4.52517e-10 Final line search alpha, max atom move = 1 4.52517e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84034 | 0.84034 | 0.84034 | 0.0 | 84.09 Neigh | 0.036491 | 0.036491 | 0.036491 | 0.0 | 3.65 Comm | 0.029119 | 0.029119 | 0.029119 | 0.0 | 2.91 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.10 Other | | 0.09221 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1035130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035130 -515.46465 -515.46465 -268.20214 167.98082 -103.14822 -869.43902 -515.46465 0 1035200 -515.46727 -515.46727 -41.110409 -63.989528 1.2243944 -60.566094 -515.46727 0 1035300 -515.46736 -515.46736 7.1240358 6.0051889 5.8793466 9.4875721 -515.46736 0 1035400 -515.46736 -515.46736 0.29334119 0.36881797 0.0068732997 0.50433231 -515.46736 0 1035500 -515.46736 -515.46736 0.031465189 0.017882529 0.036052316 0.040460721 -515.46736 0 1035600 -515.46736 -515.46736 -0.0066414305 -0.0083229884 -0.005241534 -0.0063597692 -515.46736 0 1035700 -515.46736 -515.46736 -2.3819424e-06 1.522737e-05 -1.6161425e-05 -6.2117719e-06 -515.46736 0 1035800 -515.46736 -515.46736 -1.1386127e-06 2.8804213e-06 9.7158153e-08 -6.3934176e-06 -515.46736 0 1035900 -515.46736 -515.46736 -2.4378407e-08 -1.1440302e-08 -2.0494608e-08 -4.1200311e-08 -515.46736 0 1035912 -515.46736 -515.46736 2.1969292e-08 1.5965195e-08 2.1767697e-08 2.8174983e-08 -515.46736 0 Loop time of 1.03482 on 1 procs for 782 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 = -515.464651622 -515.467360282 -515.467360282 Force two-norm initial, final = 0.744831 3.29693e-11 Force max component initial, final = 0.688431 2.23107e-11 Final line search alpha, max atom move = 1 2.23107e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86765 | 0.86765 | 0.86765 | 0.0 | 83.85 Neigh | 0.048571 | 0.048571 | 0.048571 | 0.0 | 4.69 Comm | 0.028423 | 0.028423 | 0.028423 | 0.0 | 2.75 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.09 Other | | 0.08902 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035912 -515.53676 -515.53676 -351.74335 102.28857 -145.76237 -1011.7563 -515.53676 0 1036000 -515.5405 -515.5405 5.7390786 34.335882 -16.841484 -0.2771622 -515.5405 0 1036100 -515.54053 -515.54053 1.1935747 -1.0882852 2.0486547 2.6203547 -515.54053 0 1036200 -515.54053 -515.54053 0.60195862 0.31505341 1.9366388 -0.44581631 -515.54053 0 1036300 -515.54053 -515.54053 0.0027780899 -0.00075550051 -0.012352488 0.021442259 -515.54053 0 1036326 -515.54053 -515.54053 -0.0073480847 0.0082574871 -0.03151998 0.001218239 -515.54053 0 Loop time of 0.527813 on 1 procs for 414 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.536757392 -515.540533209 -515.540533209 Force two-norm initial, final = 0.860177 2.61963e-05 Force max component initial, final = 0.800939 2.49457e-05 Final line search alpha, max atom move = 1 2.49457e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42319 | 0.42319 | 0.42319 | 0.0 | 80.18 Neigh | 0.04395 | 0.04395 | 0.04395 | 0.0 | 8.33 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 2.99 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.10 Other | | 0.04429 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1036326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036326 -515.61811 -515.61811 -335.97351 187.98112 -150.23232 -1045.6693 -515.61811 0 1036400 -515.6222 -515.6222 -14.242181 0.10038741 36.230308 -79.057238 -515.6222 0 1036500 -515.62229 -515.62229 0.15840927 -0.16850435 0.67353795 -0.029805796 -515.62229 0 1036600 -515.62229 -515.62229 0.040339372 0.28687677 0.098941731 -0.26480038 -515.62229 0 1036700 -515.62229 -515.62229 -0.020218462 0.19492079 0.12572412 -0.3813003 -515.62229 0 1036800 -515.62229 -515.62229 -0.00047232929 -0.0003100427 -0.00051771021 -0.00058923497 -515.62229 0 1036900 -515.62229 -515.62229 -0.00013306858 -0.00012264553 -8.6377969e-05 -0.00019018224 -515.62229 0 1036929 -515.62229 -515.62229 1.4920681e-05 -4.9824808e-06 -3.9414062e-06 5.3685931e-05 -515.62229 0 Loop time of 0.749579 on 1 procs for 603 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.618113378 -515.622294699 -515.622294699 Force two-norm initial, final = 0.899384 9.68572e-08 Force max component initial, final = 0.82755 4.24908e-08 Final line search alpha, max atom move = 1 4.24908e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61831 | 0.61831 | 0.61831 | 0.0 | 82.49 Neigh | 0.042436 | 0.042436 | 0.042436 | 0.0 | 5.66 Comm | 0.022621 | 0.022621 | 0.022621 | 0.0 | 3.02 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.10 Other | | 0.06535 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1036929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036929 -515.70192 -515.70192 -307.92567 248.48111 -147.29261 -1024.9655 -515.70192 0 1037000 -515.70606 -515.70606 -9.8756958 0.64449708 3.9367801 -34.208365 -515.70606 0 1037100 -515.70618 -515.70618 -1.8618946 -1.4600027 -1.3256525 -2.8000287 -515.70618 0 1037200 -515.70618 -515.70618 -1.0256965 0.24801711 -3.1464634 -0.1786432 -515.70618 0 1037300 -515.70618 -515.70618 -0.001428684 -0.0049069419 0.0090219061 -0.0084010162 -515.70618 0 1037400 -515.70618 -515.70618 -1.1873823e-05 3.0970067e-05 0.00018229882 -0.00024889036 -515.70618 0 1037500 -515.70618 -515.70618 1.2532967e-08 9.9125393e-08 -5.7746815e-08 -3.7796778e-09 -515.70618 0 Loop time of 0.76667 on 1 procs for 571 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 = -515.701923478 -515.706180451 -515.706180451 Force two-norm initial, final = 0.891973 1.15255e-10 Force max component initial, final = 0.810941 7.83926e-11 Final line search alpha, max atom move = 1 7.83926e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63108 | 0.63108 | 0.63108 | 0.0 | 82.31 Neigh | 0.04834 | 0.04834 | 0.04834 | 0.0 | 6.31 Comm | 0.022094 | 0.022094 | 0.022094 | 0.0 | 2.88 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.06435 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1037500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037500 -515.78192 -515.78192 -315.69923 249.53374 -138.33666 -1058.2948 -515.78192 0 1037600 -515.78573 -515.78573 -46.046212 -37.35458 -54.540398 -46.243659 -515.78573 0 1037700 -515.78574 -515.78574 -1.2108082 -0.8118786 -1.4885586 -1.3319873 -515.78574 0 1037800 -515.78574 -515.78574 1.1353449 0.8539826 1.1512687 1.4007834 -515.78574 0 1037900 -515.78574 -515.78574 2.3480316 1.6362795 2.3595264 3.0482889 -515.78574 0 1038000 -515.78574 -515.78574 -0.0002195768 0.0087397013 -0.011580765 0.0021823332 -515.78574 0 1038100 -515.78574 -515.78574 -0.00052054641 -0.00041328872 -0.00068490276 -0.00046344775 -515.78574 0 1038200 -515.78574 -515.78574 -4.5225725e-05 5.5130845e-06 -7.792526e-05 -6.3264999e-05 -515.78574 0 1038300 -515.78574 -515.78574 -3.5590976e-08 -3.5162594e-08 -3.8872188e-08 -3.2738146e-08 -515.78574 0 1038329 -515.78574 -515.78574 -1.5826866e-08 9.3076599e-09 -1.2157633e-08 -4.4630624e-08 -515.78574 0 Loop time of 1.00522 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 = -515.781916227 -515.785740369 -515.785740369 Force two-norm initial, final = 0.908863 6.15144e-11 Force max component initial, final = 0.837079 3.5306e-11 Final line search alpha, max atom move = 1 3.5306e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83959 | 0.83959 | 0.83959 | 0.0 | 83.52 Neigh | 0.043654 | 0.043654 | 0.043654 | 0.0 | 4.34 Comm | 0.029617 | 0.029617 | 0.029617 | 0.0 | 2.95 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.10 Other | | 0.0912 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038329 -515.84775 -515.84775 -248.5218 244.13026 -112.27719 -877.41847 -515.84775 0 1038400 -515.85001 -515.85001 -30.641079 9.7644195 8.1429564 -109.83061 -515.85001 0 1038500 -515.85011 -515.85011 -20.839017 -19.677637 -26.896822 -15.942591 -515.85011 0 1038600 -515.85011 -515.85011 -0.73958799 -0.31354757 -2.1380848 0.23286836 -515.85011 0 1038700 -515.85011 -515.85011 0.030112308 -0.44148469 -0.29177827 0.82359988 -515.85011 0 1038800 -515.85011 -515.85011 -0.00029972473 0.00048450087 0.0025095313 -0.0038932064 -515.85011 0 1038900 -515.85011 -515.85011 -0.00012943341 -0.0001462798 -5.4917863e-05 -0.00018710256 -515.85011 0 1039000 -515.85011 -515.85011 -5.2357513e-06 -5.5037181e-06 -1.080187e-05 5.983347e-07 -515.85011 0 1039012 -515.85011 -515.85011 -2.0018695e-06 -1.8333429e-06 -1.8455067e-06 -2.3267588e-06 -515.85011 0 Loop time of 0.855114 on 1 procs for 683 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.847746356 -515.85011204 -515.85011204 Force two-norm initial, final = 0.756324 3.58388e-09 Force max component initial, final = 0.693832 1.84015e-09 Final line search alpha, max atom move = 1 1.84015e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68793 | 0.68793 | 0.68793 | 0.0 | 80.45 Neigh | 0.065045 | 0.065045 | 0.065045 | 0.0 | 7.61 Comm | 0.026308 | 0.026308 | 0.026308 | 0.0 | 3.08 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.07487 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039012 -515.88623 -515.88623 -174.71874 149.24478 -131.09112 -542.30988 -515.88623 0 1039100 -515.88702 -515.88702 -2.0255095 -0.94193441 -3.231651 -1.9029432 -515.88702 0 1039200 -515.88703 -515.88703 1.693348 1.602154 3.989749 -0.51185888 -515.88703 0 1039300 -515.88703 -515.88703 0.78998671 2.1628962 1.4951035 -1.2880396 -515.88703 0 1039400 -515.88703 -515.88703 -0.042219057 -0.019297844 0.026756786 -0.13411611 -515.88703 0 1039500 -515.88703 -515.88703 -0.00024598544 0.0009604266 0.0011192408 -0.0028176237 -515.88703 0 1039537 -515.88703 -515.88703 8.9408872e-05 -8.1936672e-05 0.00041083075 -6.0667463e-05 -515.88703 0 Loop time of 0.643296 on 1 procs for 525 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886232765 -515.88703391 -515.88703391 Force two-norm initial, final = 0.472545 5.77746e-07 Force max component initial, final = 0.428762 3.24793e-07 Final line search alpha, max atom move = 1 3.24793e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53804 | 0.53804 | 0.53804 | 0.0 | 83.64 Neigh | 0.026643 | 0.026643 | 0.026643 | 0.0 | 4.14 Comm | 0.019013 | 0.019013 | 0.019013 | 0.0 | 2.96 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.10 Other | | 0.05883 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1039537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039537 -515.88742 -515.88742 -17.570888 75.708539 -93.675991 -34.745211 -515.88742 0 1039600 -515.88742 -515.88742 -0.3404893 0.017879125 -0.63433179 -0.40501524 -515.88742 0 1039700 -515.88742 -515.88742 0.1112916 0.090273216 0.11454941 0.12905218 -515.88742 0 1039800 -515.88742 -515.88742 0.0026880795 -0.010864744 0.014076091 0.0048528912 -515.88742 0 1039900 -515.88742 -515.88742 5.4984152e-08 -8.3356842e-06 7.6639336e-06 8.3670305e-07 -515.88742 0 1039961 -515.88742 -515.88742 -1.8382661e-08 -2.3338339e-07 -2.8224411e-07 4.6047952e-07 -515.88742 0 Loop time of 0.487584 on 1 procs for 424 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887416492 -515.88742231 -515.88742231 Force two-norm initial, final = 0.0995618 1.0093e-09 Force max component initial, final = 0.0740536 3.64023e-10 Final line search alpha, max atom move = 1 3.64023e-10 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4256 | 0.4256 | 0.4256 | 0.0 | 87.29 Neigh | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.24 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 2.79 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.10 Other | | 0.04662 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1039961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039961 -515.84878 -515.84878 160.14663 -0.22386202 -32.324404 512.98815 -515.84878 0 1040000 -515.84966 -515.84966 -13.850336 -33.057146 -14.769602 6.2757403 -515.84966 0 1040100 -515.84969 -515.84969 -1.059867 -0.43202403 -2.4262861 -0.32129091 -515.84969 0 1040200 -515.84969 -515.84969 -0.022639828 -0.19659983 -0.19877493 0.32745528 -515.84969 0 1040300 -515.84969 -515.84969 0.2867326 0.29454221 0.27523085 0.29042475 -515.84969 0 1040400 -515.84969 -515.84969 -4.2775905e-05 0.0003389344 0.0002829048 -0.00075016691 -515.84969 0 1040447 -515.84969 -515.84969 1.5280083e-05 1.3194354e-05 1.4131376e-05 1.8514519e-05 -515.84969 0 Loop time of 0.583703 on 1 procs for 486 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848776499 -515.849692473 -515.849692473 Force two-norm initial, final = 0.43267 2.71201e-08 Force max component initial, final = 0.405528 1.46352e-08 Final line search alpha, max atom move = 1 1.46352e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4789 | 0.4789 | 0.4789 | 0.0 | 82.04 Neigh | 0.034816 | 0.034816 | 0.034816 | 0.0 | 5.96 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 3.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.09 Other | | 0.05174 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1040447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040447 -515.77627 -515.77627 320.81117 -74.175387 28.187289 1008.4216 -515.77627 0 1040500 -515.77935 -515.77935 0.95953644 -2.6037018 26.699916 -21.217605 -515.77935 0 1040600 -515.77945 -515.77945 1.6773235 0.11474494 3.3044215 1.6128041 -515.77945 0 1040700 -515.77945 -515.77945 0.91821797 1.2782387 0.9383251 0.53809009 -515.77945 0 1040800 -515.77945 -515.77945 1.2628304 6.0018246 0.95393193 -3.1672654 -515.77945 0 1040900 -515.77945 -515.77945 0.016639803 0.076785706 -0.022565664 -0.0043006346 -515.77945 0 1041000 -515.77945 -515.77945 -0.0018132541 -0.012162291 0.0044719559 0.0022505729 -515.77945 0 1041017 -515.77945 -515.77945 -0.042484898 -0.020518449 -0.069748401 -0.037187845 -515.77945 0 Loop time of 0.689899 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.776269505 -515.779449834 -515.779449834 Force two-norm initial, final = 0.845655 6.5578e-05 Force max component initial, final = 0.797262 5.51539e-05 Final line search alpha, max atom move = 1 5.51539e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5796 | 0.5796 | 0.5796 | 0.0 | 84.01 Neigh | 0.026633 | 0.026633 | 0.026633 | 0.0 | 3.86 Comm | 0.020247 | 0.020247 | 0.020247 | 0.0 | 2.93 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.10 Other | | 0.06264 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041017 -515.68142 -515.68142 438.38172 -130.0511 76.189806 1369.0065 -515.68142 0 1041100 -515.68707 -515.68707 -6.1803453 -6.595518 -4.6190845 -7.3264335 -515.68707 0 1041200 -515.68708 -515.68708 -0.33774572 0.61419559 -1.4369702 -0.19046255 -515.68708 0 1041300 -515.68708 -515.68708 0.88714849 1.2428614 0.62524537 0.79333865 -515.68708 0 1041400 -515.68708 -515.68708 -0.74783114 -0.94166409 -0.43483388 -0.86699544 -515.68708 0 1041500 -515.68708 -515.68708 0.00057092727 -0.002299502 0.0038501042 0.00016217959 -515.68708 0 1041600 -515.68708 -515.68708 1.5169375e-05 9.0215402e-05 6.2145287e-05 -0.00010685256 -515.68708 0 1041700 -515.68708 -515.68708 1.6471817e-06 9.1141376e-07 2.5228549e-06 1.5072765e-06 -515.68708 0 1041800 -515.68708 -515.68708 -1.2398363e-08 -1.5888608e-08 -4.7832438e-09 -1.6523238e-08 -515.68708 0 1041841 -515.68708 -515.68708 2.9315884e-09 8.7506493e-09 1.124821e-09 -1.080705e-09 -515.68708 0 Loop time of 0.993646 on 1 procs for 824 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 = -515.681418473 -515.687079369 -515.687079369 Force two-norm initial, final = 1.14898 1.1981e-11 Force max component initial, final = 1.08257 6.9229e-12 Final line search alpha, max atom move = 1 6.9229e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85119 | 0.85119 | 0.85119 | 0.0 | 85.66 Neigh | 0.024914 | 0.024914 | 0.024914 | 0.0 | 2.51 Comm | 0.027766 | 0.027766 | 0.027766 | 0.0 | 2.79 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.09 Other | | 0.0887 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1041841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041841 -515.57693 -515.57693 499.60615 -156.87957 105.65657 1550.0415 -515.57693 0 1041900 -515.58404 -515.58404 10.175284 11.042675 9.2965845 10.186592 -515.58404 0 1042000 -515.58423 -515.58423 2.2898034 3.1154306 1.4990849 2.2548948 -515.58423 0 1042100 -515.58423 -515.58423 -0.37581293 -0.74915391 -0.30436905 -0.073915827 -515.58423 0 1042200 -515.58423 -515.58423 -0.031350682 -0.03521429 -0.036791844 -0.022045911 -515.58423 0 1042300 -515.58423 -515.58423 1.000492e-05 -6.8866913e-05 0.00014248905 -4.3607376e-05 -515.58423 0 1042307 -515.58423 -515.58423 -0.00010047637 -0.00053023526 0.00034343779 -0.00011463163 -515.58423 0 Loop time of 0.631167 on 1 procs for 466 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.576933598 -515.584233778 -515.584233778 Force two-norm initial, final = 1.30253 1.00755e-06 Force max component initial, final = 1.22608 4.19634e-07 Final line search alpha, max atom move = 1 4.19634e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50288 | 0.50288 | 0.50288 | 0.0 | 79.68 Neigh | 0.059697 | 0.059697 | 0.059697 | 0.0 | 9.46 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 2.98 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.08 Other | | 0.04913 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042307 -515.47344 -515.47344 521.67606 -154.1469 113.7496 1605.4255 -515.47344 0 1042400 -515.48114 -515.48114 -15.934448 7.8548127 -16.410424 -39.247734 -515.48114 0 1042500 -515.48121 -515.48121 -0.14399598 -0.030718207 -1.2790148 0.87774512 -515.48121 0 1042600 -515.48122 -515.48122 2.4903836 0.029308571 -1.0218042 8.4636466 -515.48122 0 1042700 -515.48122 -515.48122 -0.12691885 0.035481061 -0.063863738 -0.35237387 -515.48122 0 1042800 -515.48122 -515.48122 -0.17236155 -0.3426755 0.023163149 -0.19757229 -515.48122 0 1042900 -515.48122 -515.48122 -0.10856975 -0.13954363 0.012435467 -0.19860108 -515.48122 0 1043000 -515.48122 -515.48122 -0.0066622091 -0.013610789 -9.8378953e-05 -0.0062774594 -515.48122 0 1043100 -515.48122 -515.48122 -1.8656784e-05 0.00031864204 6.0154128e-05 -0.00043476652 -515.48122 0 1043200 -515.48122 -515.48122 2.2473274e-07 -2.8771311e-07 -3.6288416e-08 9.9819975e-07 -515.48122 0 1043300 -515.48122 -515.48122 -1.0389748e-08 -9.4079622e-09 -2.645308e-08 4.6918e-09 -515.48122 0 1043334 -515.48122 -515.48122 -3.4084144e-09 -6.5854936e-09 -4.1929838e-09 5.532341e-10 -515.48122 0 Loop time of 1.36489 on 1 procs for 1027 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 = -515.473437286 -515.481215834 -515.481215834 Force two-norm initial, final = 1.34723 9.57779e-12 Force max component initial, final = 1.27034 5.21375e-12 Final line search alpha, max atom move = 1 5.21375e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1223 | 1.1223 | 1.1223 | 0.0 | 82.22 Neigh | 0.087736 | 0.087736 | 0.087736 | 0.0 | 6.43 Comm | 0.039108 | 0.039108 | 0.039108 | 0.0 | 2.87 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.09 Other | | 0.1144 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 157 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 : 1043334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043334 -515.52907 -515.52907 -320.15425 -99.735641 17.803665 -878.53077 -515.52907 0 1043400 -515.5312 -515.5312 12.65065 15.215683 17.304829 5.4314386 -515.5312 0 1043500 -515.53124 -515.53124 0.27312396 0.44896018 0.36733376 0.0030779389 -515.53124 0 1043600 -515.53124 -515.53124 0.0027949412 0.0075672245 0.0083873273 -0.0075697282 -515.53124 0 1043700 -515.53124 -515.53124 0.00044080015 -0.0003135194 0.00065736503 0.00097855481 -515.53124 0 1043725 -515.53124 -515.53124 -6.4726162e-07 -9.5178206e-07 -2.5129989e-07 -7.3870291e-07 -515.53124 0 Loop time of 0.495843 on 1 procs for 391 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.529065293 -515.531238525 -515.531238525 Force two-norm initial, final = 0.728988 2.57059e-08 Force max component initial, final = 0.695436 4.69262e-09 Final line search alpha, max atom move = 1 4.69262e-09 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40753 | 0.40753 | 0.40753 | 0.0 | 82.19 Neigh | 0.02909 | 0.02909 | 0.02909 | 0.0 | 5.87 Comm | 0.014847 | 0.014847 | 0.014847 | 0.0 | 2.99 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.10 Other | | 0.04382 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1043725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043725 -515.43062 -515.43062 481.43262 -170.60076 98.515228 1516.3834 -515.43062 0 1043800 -515.4372 -515.4372 -175.11412 -185.95107 -80.468989 -258.9223 -515.4372 0 1043900 -515.43729 -515.43729 -0.28650401 -1.0483254 1.6693954 -1.480582 -515.43729 0 1044000 -515.43729 -515.43729 -0.60626061 -2.0577229 2.0771323 -1.8381912 -515.43729 0 1044100 -515.43729 -515.43729 -0.19538807 -0.09715599 -0.21002103 -0.27898719 -515.43729 0 1044200 -515.43729 -515.43729 -0.029573592 -0.038792681 -0.032919353 -0.017008742 -515.43729 0 1044300 -515.43729 -515.43729 -0.02056332 -0.007225037 -0.077746245 0.023281321 -515.43729 0 1044392 -515.43729 -515.43729 -0.00082530836 -0.0024854716 -0.00039195922 0.00040150572 -515.43729 0 Loop time of 0.83479 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 = -515.430615392 -515.437290086 -515.437290086 Force two-norm initial, final = 1.27089 2.38552e-06 Force max component initial, final = 1.20007 1.96796e-06 Final line search alpha, max atom move = 1 1.96796e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68147 | 0.68147 | 0.68147 | 0.0 | 81.63 Neigh | 0.054166 | 0.054166 | 0.054166 | 0.0 | 6.49 Comm | 0.025196 | 0.025196 | 0.025196 | 0.0 | 3.02 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.07307 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044392 -515.34948 -515.34948 453.53528 -141.2844 93.030546 1408.8597 -515.34948 0 1044400 -515.35381 -515.35381 -322.17875 -508.42199 203.77444 -661.88871 -515.35381 0 1044500 -515.35513 -515.35513 -4.1365731 2.9663813 -7.9794468 -7.3966536 -515.35513 0 1044600 -515.35516 -515.35516 4.7074231 4.1601898 2.9424456 7.0196338 -515.35516 0 1044700 -515.35516 -515.35516 -0.90201342 -0.82697823 0.16543365 -2.0444957 -515.35516 0 1044800 -515.35516 -515.35516 0.032410128 0.024020044 -0.043678204 0.11688854 -515.35516 0 1044900 -515.35516 -515.35516 0.015328595 0.038574324 0.018351986 -0.010940524 -515.35516 0 1045000 -515.35516 -515.35516 0.036397577 -0.0010392785 0.049434794 0.060797215 -515.35516 0 1045072 -515.35516 -515.35516 0.00098797898 0.0033751552 0.00095265796 -0.0013638762 -515.35516 0 Loop time of 0.835623 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.3494779 -515.35515635 -515.35515635 Force two-norm initial, final = 1.17745 4.62074e-06 Force max component initial, final = 1.11538 2.67326e-06 Final line search alpha, max atom move = 1 2.67326e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69525 | 0.69525 | 0.69525 | 0.0 | 83.20 Neigh | 0.040425 | 0.040425 | 0.040425 | 0.0 | 4.84 Comm | 0.024513 | 0.024513 | 0.024513 | 0.0 | 2.93 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.09 Other | | 0.07452 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1045072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045072 -515.28177 -515.28177 365.10497 -163.4916 61.719511 1197.087 -515.28177 0 1045100 -515.28538 -515.28538 -47.275481 -211.38751 164.95874 -95.397681 -515.28538 0 1045200 -515.28574 -515.28574 4.504945 7.259322 4.7970909 1.4584222 -515.28574 0 1045300 -515.28574 -515.28574 2.6021915 3.2703004 3.5189046 1.0173694 -515.28574 0 1045400 -515.28574 -515.28574 1.9616024 2.2953642 2.8682612 0.72118178 -515.28574 0 1045500 -515.28574 -515.28574 -0.63876251 -0.54747276 -0.94426914 -0.42454564 -515.28574 0 1045563 -515.28574 -515.28574 0.022102548 0.0096935977 0.063455665 -0.0068416176 -515.28574 0 Loop time of 0.619711 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.281769638 -515.285743607 -515.285743607 Force two-norm initial, final = 1.00302 7.3318e-05 Force max component initial, final = 0.948053 5.02682e-05 Final line search alpha, max atom move = 1 5.02682e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51553 | 0.51553 | 0.51553 | 0.0 | 83.19 Neigh | 0.028765 | 0.028765 | 0.028765 | 0.0 | 4.64 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 2.93 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.10 Other | | 0.05653 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1045563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045563 -515.22709 -515.22709 287.83671 -94.474832 37.238052 920.7469 -515.22709 0 1045600 -515.2295 -515.2295 -78.568923 -140.35633 -8.6920053 -86.658437 -515.2295 0 1045700 -515.22963 -515.22963 -1.1679327 -2.1043701 2.3639116 -3.7633396 -515.22963 0 1045800 -515.22963 -515.22963 -0.42236431 -1.988029 0.36641012 0.35452594 -515.22963 0 1045900 -515.22963 -515.22963 1.097288 1.5987903 0.24505838 1.4480154 -515.22963 0 1046000 -515.22963 -515.22963 0.1176783 0.59469893 -0.87674566 0.63508164 -515.22963 0 1046100 -515.22963 -515.22963 0.0061650903 0.0091612093 0.0051773293 0.0041567324 -515.22963 0 1046200 -515.22963 -515.22963 0.00066266929 -1.8559598e-06 0.00083332079 0.001156543 -515.22963 0 1046264 -515.22963 -515.22963 0.00024058981 0.00037806906 0.0013515076 -0.0010078073 -515.22963 0 Loop time of 0.857592 on 1 procs for 701 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.227088765 -515.229631034 -515.229631034 Force two-norm initial, final = 0.771688 1.38276e-06 Force max component initial, final = 0.7294 1.07089e-06 Final line search alpha, max atom move = 1 1.07089e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72742 | 0.72742 | 0.72742 | 0.0 | 84.82 Neigh | 0.026098 | 0.026098 | 0.026098 | 0.0 | 3.04 Comm | 0.024473 | 0.024473 | 0.024473 | 0.0 | 2.85 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.10 Other | | 0.07861 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046264 -515.18659 -515.18659 233.30553 -11.620737 23.092263 688.44506 -515.18659 0 1046300 -515.18799 -515.18799 26.933192 31.27458 39.084735 10.44026 -515.18799 0 1046400 -515.18807 -515.18807 -1.9944694 5.1455809 -2.0071315 -9.1218575 -515.18807 0 1046500 -515.18807 -515.18807 -0.90614461 -0.53709415 -0.75547389 -1.4258658 -515.18807 0 1046600 -515.18807 -515.18807 -0.1231677 -0.17543611 0.051413664 -0.24548065 -515.18807 0 1046700 -515.18807 -515.18807 0.0059276741 -0.0038538563 -0.00093443461 0.022571313 -515.18807 0 1046800 -515.18807 -515.18807 0.00024350189 0.00024286299 0.00023567379 0.00025196889 -515.18807 0 1046900 -515.18807 -515.18807 -4.8027877e-09 -2.0865709e-07 6.4723589e-08 1.2952513e-07 -515.18807 0 1046924 -515.18807 -515.18807 -2.451408e-07 -1.00872e-07 -3.2739938e-07 -3.0715103e-07 -515.18807 0 Loop time of 0.822698 on 1 procs for 660 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.186594077 -515.188072818 -515.188072818 Force two-norm initial, final = 0.575325 1.03549e-09 Force max component initial, final = 0.545498 2.6734e-10 Final line search alpha, max atom move = 1 2.6734e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69337 | 0.69337 | 0.69337 | 0.0 | 84.28 Neigh | 0.029216 | 0.029216 | 0.029216 | 0.0 | 3.55 Comm | 0.023619 | 0.023619 | 0.023619 | 0.0 | 2.87 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.10 Other | | 0.07556 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1046924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046924 -515.1613 -515.1613 177.20757 59.413732 11.578195 460.63077 -515.1613 0 1047000 -515.16197 -515.16197 -0.72464262 -10.012722 2.6973651 5.1414291 -515.16197 0 1047100 -515.16198 -515.16198 -1.3327305 -0.87618038 -1.0115302 -2.110481 -515.16198 0 1047200 -515.16198 -515.16198 -1.5861013 -2.095263 -1.6282313 -1.0348095 -515.16198 0 1047300 -515.16198 -515.16198 0.030141819 -0.081119376 -0.03183153 0.20337636 -515.16198 0 1047400 -515.16198 -515.16198 0.012109694 0.012235311 0.019565496 0.0045282765 -515.16198 0 1047500 -515.16198 -515.16198 0.00087272721 -0.0026194486 0.0005784439 0.0046591863 -515.16198 0 1047566 -515.16198 -515.16198 0.00035039979 0.00032839278 -0.00065935666 0.0013821632 -515.16198 0 Loop time of 0.797765 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.16130183 -515.161982536 -515.161982536 Force two-norm initial, final = 0.388215 1.26926e-06 Force max component initial, final = 0.365055 1.09538e-06 Final line search alpha, max atom move = 1 1.09538e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6663 | 0.6663 | 0.6663 | 0.0 | 83.52 Neigh | 0.035326 | 0.035326 | 0.035326 | 0.0 | 4.43 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 2.90 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.10 Other | | 0.07208 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1047566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047566 -515.14953 -515.14953 50.155033 -42.22372 -1.7422993 194.43112 -515.14953 0 1047600 -515.14965 -515.14965 -14.766264 -19.207479 -13.610136 -11.481177 -515.14965 0 1047700 -515.14966 -515.14966 1.1001184 1.3232169 0.44420853 1.5329297 -515.14966 0 1047800 -515.14966 -515.14966 0.13127096 0.1522511 0.4605694 -0.21900763 -515.14966 0 1047900 -515.14966 -515.14966 0.20130234 0.2327345 0.0968068 0.27436571 -515.14966 0 1047938 -515.14966 -515.14966 0.0060176119 0.059406053 -0.04165318 0.00029996271 -515.14966 0 Loop time of 0.489378 on 1 procs for 372 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 = -515.149533514 -515.149661185 -515.149661185 Force two-norm initial, final = 0.166469 6.01511e-05 Force max component initial, final = 0.15411 4.70892e-05 Final line search alpha, max atom move = 1 4.70892e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41046 | 0.41046 | 0.41046 | 0.0 | 83.87 Neigh | 0.016056 | 0.016056 | 0.016056 | 0.0 | 3.28 Comm | 0.014006 | 0.014006 | 0.014006 | 0.0 | 2.86 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.09 Other | | 0.04835 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1047938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047938 -515.15003 -515.15003 -7.106143 10.914373 -11.991766 -20.241036 -515.15003 0 1048000 -515.15003 -515.15003 -0.1066799 0.90433446 -1.5059702 0.28159605 -515.15003 0 1048100 -515.15003 -515.15003 0.058873169 -0.072939119 0.15570046 0.093858162 -515.15003 0 1048200 -515.15003 -515.15003 -0.014514311 -0.011203529 -0.0045822419 -0.027757161 -515.15003 0 1048256 -515.15003 -515.15003 -0.0010579897 -0.00038946971 -0.00091795678 -0.0018665427 -515.15003 0 Loop time of 0.409849 on 1 procs for 318 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 = -515.150028745 -515.150029633 -515.150029633 Force two-norm initial, final = 0.0208704 1.8699e-06 Force max component initial, final = 0.0160442 1.47953e-06 Final line search alpha, max atom move = 1 1.47953e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34227 | 0.34227 | 0.34227 | 0.0 | 83.51 Neigh | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 0.53 Comm | 0.0099528 | 0.0099528 | 0.0099528 | 0.0 | 2.43 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.08 Other | | 0.05505 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1048256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048256 -515.16294 -515.16294 -62.843552 63.127751 -21.782331 -229.87608 -515.16294 0 1048300 -515.1631 -515.1631 -2.4068377 -0.51200287 -3.2124044 -3.4961057 -515.1631 0 1048400 -515.16311 -515.16311 -0.23528719 0.20853693 -0.85112675 -0.063271742 -515.16311 0 1048500 -515.16311 -515.16311 -0.061227235 -0.20353096 0.19194417 -0.17209492 -515.16311 0 1048600 -515.16311 -515.16311 -0.017750428 -0.0802927 0.067874927 -0.04083351 -515.16311 0 1048686 -515.16311 -515.16311 -0.014129948 -0.020822751 0.039454609 -0.0610217 -515.16311 0 Loop time of 0.529052 on 1 procs for 430 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.162937551 -515.163106757 -515.163106757 Force two-norm initial, final = 0.198759 6.0704e-05 Force max component initial, final = 0.182212 4.83698e-05 Final line search alpha, max atom move = 1 4.83698e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45389 | 0.45389 | 0.45389 | 0.0 | 85.79 Neigh | 0.01161 | 0.01161 | 0.01161 | 0.0 | 2.19 Comm | 0.014749 | 0.014749 | 0.014749 | 0.0 | 2.79 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.10 Other | | 0.04821 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1048686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048686 -515.18955 -515.18955 -188.53255 -49.744223 -33.571365 -482.28206 -515.18955 0 1048700 -515.1902 -515.1902 50.816681 -46.737907 142.51815 56.669797 -515.1902 0 1048800 -515.19032 -515.19032 -10.137282 -19.834572 -2.6142889 -7.9629849 -515.19032 0 1048900 -515.19032 -515.19032 0.61177304 3.194936 -0.43506461 -0.92455223 -515.19032 0 1049000 -515.19032 -515.19032 1.0019269 0.86943981 0.722042 1.4142988 -515.19032 0 1049100 -515.19032 -515.19032 -0.016122523 -0.0097582867 -0.030958092 -0.007651191 -515.19032 0 1049200 -515.19032 -515.19032 -0.0105985 -0.03801151 0.0039435393 0.0022724717 -515.19032 0 1049300 -515.19032 -515.19032 -0.00089270307 0.0016979583 -0.0039226981 -0.00045336951 -515.19032 0 1049354 -515.19032 -515.19032 -0.00013615438 -7.843063e-05 -0.00014548069 -0.00018455183 -515.19032 0 Loop time of 0.82965 on 1 procs for 668 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.189552195 -515.190319495 -515.190319495 Force two-norm initial, final = 0.405192 2.5677e-07 Force max component initial, final = 0.38226 1.46276e-07 Final line search alpha, max atom move = 1 1.46276e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7045 | 0.7045 | 0.7045 | 0.0 | 84.92 Neigh | 0.026474 | 0.026474 | 0.026474 | 0.0 | 3.19 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 2.86 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.10 Other | | 0.0739 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1049354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049354 -515.23156 -515.23156 -226.61299 28.725063 -40.498128 -668.06592 -515.23156 0 1049400 -515.23299 -515.23299 -38.101132 1.9445027 -49.352065 -66.895834 -515.23299 0 1049500 -515.23306 -515.23306 3.7544745 -4.6723222 3.6557678 12.279978 -515.23306 0 1049600 -515.23307 -515.23307 3.3555518 3.4960162 5.6721366 0.89850257 -515.23307 0 1049700 -515.23307 -515.23307 1.6558787 0.3997455 4.0553347 0.5125559 -515.23307 0 1049800 -515.23307 -515.23307 0.0033310288 0.0049720543 0.0030372552 0.001983777 -515.23307 0 1049900 -515.23307 -515.23307 0.00023671099 9.0284153e-06 0.00030215206 0.0003989525 -515.23307 0 1050000 -515.23307 -515.23307 1.4964404e-05 1.1760701e-06 -3.049334e-05 7.4210482e-05 -515.23307 0 1050099 -515.23307 -515.23307 -1.9894003e-08 -9.8193702e-09 -1.8467111e-08 -3.1395526e-08 -515.23307 0 Loop time of 1.1031 on 1 procs for 745 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 = -515.231557894 -515.233070451 -515.233070451 Force two-norm initial, final = 0.559482 3.7008e-11 Force max component initial, final = 0.529434 2.4881e-11 Final line search alpha, max atom move = 1 2.4881e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9216 | 0.9216 | 0.9216 | 0.0 | 83.55 Neigh | 0.052364 | 0.052364 | 0.052364 | 0.0 | 4.75 Comm | 0.028211 | 0.028211 | 0.028211 | 0.0 | 2.56 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.08 Other | | 0.09986 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1050099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050099 -515.288 -515.288 -257.66485 108.3432 -45.920469 -835.41727 -515.288 0 1050100 -515.28811 -515.28811 183.37531 263.97413 211.67626 74.475553 -515.28811 0 1050200 -515.2904 -515.2904 -2.8446343 11.701048 6.9018104 -27.136761 -515.2904 0 1050300 -515.29043 -515.29043 2.060662 1.0280909 2.0827857 3.0711093 -515.29043 0 1050400 -515.29043 -515.29043 -0.64223589 0.76182149 -1.814974 -0.87355519 -515.29043 0 1050500 -515.29043 -515.29043 -0.20796078 -0.39401795 -0.28273965 0.052875266 -515.29043 0 1050540 -515.29043 -515.29043 -0.030400389 -0.047394242 0.021892609 -0.065699534 -515.29043 0 Loop time of 0.565069 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.287998567 -515.290428016 -515.290428016 Force two-norm initial, final = 0.704859 0.000103038 Force max component initial, final = 0.661931 5.20585e-05 Final line search alpha, max atom move = 1 5.20585e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45499 | 0.45499 | 0.45499 | 0.0 | 80.52 Neigh | 0.043572 | 0.043572 | 0.043572 | 0.0 | 7.71 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 3.04 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.09 Other | | 0.04867 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1050540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050540 -515.35756 -515.35756 -283.78808 176.64452 -49.232208 -978.77656 -515.35756 0 1050600 -515.36085 -515.36085 -8.6453691 -47.199316 95.589068 -74.325859 -515.36085 0 1050700 -515.36099 -515.36099 1.5718038 2.9623445 0.71665047 1.0364165 -515.36099 0 1050800 -515.36099 -515.36099 -0.70332628 -1.3444173 -0.61818752 -0.14737404 -515.36099 0 1050900 -515.36099 -515.36099 0.2774294 0.82053068 0.077474031 -0.065716518 -515.36099 0 1050997 -515.36099 -515.36099 0.0205412 0.065696178 0.002796253 -0.0068688298 -515.36099 0 Loop time of 0.565612 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.357559988 -515.360994039 -515.360994039 Force two-norm initial, final = 0.832284 5.45786e-05 Force max component initial, final = 0.775345 5.2024e-05 Final line search alpha, max atom move = 1 5.2024e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45444 | 0.45444 | 0.45444 | 0.0 | 80.35 Neigh | 0.045286 | 0.045286 | 0.045286 | 0.0 | 8.01 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 3.04 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.09 Other | | 0.04807 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1050997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050997 -515.43862 -515.43862 -343.39137 152.99044 -69.76242 -1113.4021 -515.43862 0 1051000 -515.43957 -515.43957 184.81226 -977.93214 -13.026222 1545.3952 -515.43957 0 1051100 -515.44319 -515.44319 -4.9540543 -1.1292814 -0.77219127 -12.96069 -515.44319 0 1051200 -515.44321 -515.44321 0.18625679 3.6433893 0.33743744 -3.4220563 -515.44321 0 1051300 -515.44321 -515.44321 1.1208955 0.6614239 1.8593607 0.84190187 -515.44321 0 1051400 -515.44321 -515.44321 0.08635238 0.096091407 0.058947981 0.10401775 -515.44321 0 1051500 -515.44321 -515.44321 0.0019784965 -0.058517374 0.052549298 0.011903565 -515.44321 0 1051600 -515.44321 -515.44321 5.3881273e-05 0.00050922204 0.00016797965 -0.00051555787 -515.44321 0 1051652 -515.44321 -515.44321 1.4451017e-05 2.5210651e-05 3.7636988e-05 -1.9494588e-05 -515.44321 0 Loop time of 1.31795 on 1 procs for 655 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 = -515.438622821 -515.443214661 -515.443214661 Force two-norm initial, final = 0.942845 6.11923e-08 Force max component initial, final = 0.881767 2.97985e-08 Final line search alpha, max atom move = 1 2.97985e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 82.32 Neigh | 0.11292 | 0.11292 | 0.11292 | 0.0 | 8.57 Comm | 0.05173 | 0.05173 | 0.05173 | 0.0 | 3.93 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.05 Other | | 0.06757 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1051652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051652 -515.53036 -515.53036 -360.48183 171.88102 -73.32243 -1180.0041 -515.53036 0 1051700 -515.53552 -515.53552 -23.332773 20.657758 -25.676293 -64.979784 -515.53552 0 1051800 -515.53569 -515.53569 -0.066505004 0.21952607 0.57550433 -0.99454541 -515.53569 0 1051900 -515.53569 -515.53569 0.97877017 2.9830246 -0.30407486 0.25736077 -515.53569 0 1052000 -515.53569 -515.53569 0.078245471 0.044551078 0.088855419 0.10132992 -515.53569 0 1052100 -515.53569 -515.53569 0.00011199308 0.00029590671 -5.5030902e-05 9.5103443e-05 -515.53569 0 1052200 -515.53569 -515.53569 4.7006257e-06 4.2453001e-06 4.3890027e-06 5.4675744e-06 -515.53569 0 1052253 -515.53569 -515.53569 -1.6451112e-06 -5.164987e-07 -6.8626425e-07 -3.7325706e-06 -515.53569 0 Loop time of 0.699364 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.530364797 -515.535690762 -515.535690762 Force two-norm initial, final = 1.00205 3.07117e-09 Force max component initial, final = 0.934231 2.95541e-09 Final line search alpha, max atom move = 1 2.95541e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58118 | 0.58118 | 0.58118 | 0.0 | 83.10 Neigh | 0.036539 | 0.036539 | 0.036539 | 0.0 | 5.22 Comm | 0.020445 | 0.020445 | 0.020445 | 0.0 | 2.92 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.06047 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1052253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052253 -515.62738 -515.62738 -419.74887 161.23644 -91.36175 -1329.1213 -515.62738 0 1052300 -515.63324 -515.63324 8.4347584 -47.813418 -9.161647 82.279341 -515.63324 0 1052400 -515.63356 -515.63356 -9.5229616 3.3845036 -34.548102 2.5947138 -515.63356 0 1052500 -515.63357 -515.63357 -0.87186953 -3.1952312 2.3284765 -1.7488538 -515.63357 0 1052600 -515.63357 -515.63357 -0.95686495 0.12719449 -2.5376535 -0.46013587 -515.63357 0 1052700 -515.63357 -515.63357 0.11113074 0.091945626 0.23295028 0.0084963256 -515.63357 0 1052792 -515.63357 -515.63357 0.032474413 0.047268358 0.089938575 -0.039783695 -515.63357 0 Loop time of 0.621218 on 1 procs for 539 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.627378935 -515.633571636 -515.633571636 Force two-norm initial, final = 1.11721 9.99076e-05 Force max component initial, final = 1.05196 7.11602e-05 Final line search alpha, max atom move = 1 7.11602e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49959 | 0.49959 | 0.49959 | 0.0 | 80.42 Neigh | 0.051769 | 0.051769 | 0.051769 | 0.0 | 8.33 Comm | 0.018803 | 0.018803 | 0.018803 | 0.0 | 3.03 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.09 Other | | 0.05041 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 108 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 : 1052792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052792 -515.7241 -515.7241 -468.46406 110.63029 -118.31281 -1397.7097 -515.7241 0 1052800 -515.72838 -515.72838 131.45959 878.89211 -188.23678 -296.27656 -515.72838 0 1052900 -515.7302 -515.7302 -1.8681978 0.12526155 -9.0947918 3.364937 -515.7302 0 1053000 -515.73021 -515.73021 -1.2645012 -1.1520663 -3.9238508 1.2824135 -515.73021 0 1053100 -515.73021 -515.73021 -0.76019533 -0.8511475 -1.1798643 -0.24957415 -515.73021 0 1053200 -515.73021 -515.73021 0.010802562 0.013007946 0.034153091 -0.01475335 -515.73021 0 1053300 -515.73021 -515.73021 0.00020985313 0.0033241994 6.4814493e-05 -0.0027594545 -515.73021 0 1053400 -515.73021 -515.73021 1.5408985e-05 5.1043531e-05 -0.00014440409 0.00013958751 -515.73021 0 1053433 -515.73021 -515.73021 -1.0523465e-05 -7.165847e-05 9.3410039e-06 3.0747072e-05 -515.73021 0 Loop time of 0.740275 on 1 procs for 641 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724101142 -515.730208862 -515.730208862 Force two-norm initial, final = 1.16456 8.73684e-08 Force max component initial, final = 1.10585 5.66666e-08 Final line search alpha, max atom move = 1 5.66666e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62072 | 0.62072 | 0.62072 | 0.0 | 83.85 Neigh | 0.036319 | 0.036319 | 0.036319 | 0.0 | 4.91 Comm | 0.020749 | 0.020749 | 0.020749 | 0.0 | 2.80 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.10 Other | | 0.06159 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053433 -515.80916 -515.80916 -406.65478 87.173577 -88.599418 -1218.5385 -515.80916 0 1053500 -515.81347 -515.81347 3.3624402 4.1353292 9.2398929 -3.2879016 -515.81347 0 1053600 -515.8136 -515.8136 3.4296917 2.2199051 2.7543044 5.3148657 -515.8136 0 1053700 -515.8136 -515.8136 0.0287959 0.36288152 0.074635897 -0.35112971 -515.8136 0 1053800 -515.8136 -515.8136 -0.006403175 -0.010813326 -0.0016628794 -0.0067333195 -515.8136 0 1053900 -515.8136 -515.8136 -0.00019440847 -0.00022448641 -0.00013990248 -0.00021883653 -515.8136 0 1054000 -515.8136 -515.8136 -2.8699412e-08 1.3750273e-07 -1.5829621e-07 -6.5304763e-08 -515.8136 0 1054061 -515.8136 -515.8136 1.1332489e-08 -4.9954843e-08 3.562023e-08 4.8332081e-08 -515.8136 0 Loop time of 0.744877 on 1 procs for 628 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.809161723 -515.813603429 -515.813603429 Force two-norm initial, final = 1.012 6.29729e-11 Force max component initial, final = 0.963762 3.94928e-11 Final line search alpha, max atom move = 1 3.94928e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62612 | 0.62612 | 0.62612 | 0.0 | 84.06 Neigh | 0.033107 | 0.033107 | 0.033107 | 0.0 | 4.44 Comm | 0.021081 | 0.021081 | 0.021081 | 0.0 | 2.83 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.09 Other | | 0.06376 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1054061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054061 -515.86932 -515.86932 -278.26142 48.717015 -43.3963 -840.10497 -515.86932 0 1054100 -515.87127 -515.87127 -60.796742 -7.9232321 -73.982049 -100.48494 -515.87127 0 1054200 -515.87137 -515.87137 -0.142103 1.1384752 -5.9230284 4.3582442 -515.87137 0 1054300 -515.87137 -515.87137 0.25137286 0.98940653 -1.686783 1.451495 -515.87137 0 1054400 -515.87137 -515.87137 -0.5861746 -0.33489434 -1.159988 -0.26364143 -515.87137 0 1054500 -515.87137 -515.87137 -0.0029971491 0.089677299 -0.10675626 0.0080875167 -515.87137 0 1054562 -515.87137 -515.87137 0.055213937 0.06839095 0.062093083 0.035157779 -515.87137 0 Loop time of 0.6023 on 1 procs for 501 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869316903 -515.871372909 -515.871372909 Force two-norm initial, final = 0.696118 9.59958e-05 Force max component initial, final = 0.664264 5.40603e-05 Final line search alpha, max atom move = 1 5.40603e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49957 | 0.49957 | 0.49957 | 0.0 | 82.94 Neigh | 0.031264 | 0.031264 | 0.031264 | 0.0 | 5.19 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 2.99 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.09 Other | | 0.05281 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054562 -515.89357 -515.89357 -117.53601 -16.658031 13.950678 -349.90068 -515.89357 0 1054600 -515.89386 -515.89386 -11.457 -23.747045 -2.0468321 -8.5771238 -515.89386 0 1054700 -515.89389 -515.89389 0.41685532 0.36440341 0.4080986 0.47806396 -515.89389 0 1054800 -515.89389 -515.89389 0.025690723 0.083458774 -0.071842898 0.065456293 -515.89389 0 1054900 -515.89389 -515.89389 -0.0027726717 -0.013551037 0.0095676757 -0.0043346541 -515.89389 0 1054937 -515.89389 -515.89389 4.3311019e-05 0.0029467715 -0.0030522009 0.00023536254 -515.89389 0 Loop time of 0.405196 on 1 procs for 375 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893568871 -515.89388582 -515.89388582 Force two-norm initial, final = 0.287934 3.89565e-06 Force max component initial, final = 0.276613 2.4127e-06 Final line search alpha, max atom move = 1 2.4127e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33374 | 0.33374 | 0.33374 | 0.0 | 82.36 Neigh | 0.025115 | 0.025115 | 0.025115 | 0.0 | 6.20 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 2.96 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.10 Other | | 0.03385 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1054937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054937 -515.87736 -515.87736 58.213199 -93.789571 76.057624 192.37155 -515.87736 0 1055000 -515.87751 -515.87751 6.8027525 -4.2794593 6.4120541 18.275663 -515.87751 0 1055100 -515.87752 -515.87752 -0.15899942 -0.58367041 -0.012350591 0.11902274 -515.87752 0 1055200 -515.87752 -515.87752 -0.19051085 -0.1284211 -0.21949203 -0.22361941 -515.87752 0 1055300 -515.87752 -515.87752 0.012005026 0.032350657 0.025687847 -0.022023426 -515.87752 0 1055400 -515.87752 -515.87752 2.8496549e-05 0.00043150984 -0.00010030913 -0.00024571106 -515.87752 0 1055500 -515.87752 -515.87752 3.0235819e-05 4.8637322e-05 2.634155e-05 1.5728585e-05 -515.87752 0 1055600 -515.87752 -515.87752 -7.7710624e-08 2.89275e-07 -5.8275879e-07 6.0351919e-08 -515.87752 0 1055695 -515.87752 -515.87752 -3.0039338e-09 -1.0050013e-09 -1.2728496e-09 -6.7339504e-09 -515.87752 0 Loop time of 0.817786 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877361947 -515.877515637 -515.877515637 Force two-norm initial, final = 0.189877 9.63468e-12 Force max component initial, final = 0.152067 5.32297e-12 Final line search alpha, max atom move = 1 5.32297e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70488 | 0.70488 | 0.70488 | 0.0 | 86.19 Neigh | 0.018733 | 0.018733 | 0.018733 | 0.0 | 2.29 Comm | 0.022647 | 0.022647 | 0.022647 | 0.0 | 2.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.10 Other | | 0.07057 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1055695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055695 -515.8244 -515.8244 224.10155 -163.10595 132.7479 702.66271 -515.8244 0 1055700 -515.82547 -515.82547 -368.53162 -389.36983 -344.6254 -371.59962 -515.82547 0 1055800 -515.82598 -515.82598 2.4930853 2.2400252 2.0033589 3.235872 -515.82598 0 1055900 -515.82598 -515.82598 1.9244313 -0.24825645 3.6677743 2.3537761 -515.82598 0 1056000 -515.82598 -515.82598 0.023113647 0.22177113 0.13917244 -0.29160263 -515.82598 0 1056100 -515.82598 -515.82598 0.04579203 0.058583893 0.056057514 0.022734682 -515.82598 0 1056200 -515.82598 -515.82598 0.0017445012 -0.0044636382 0.00049962714 0.0091975147 -515.82598 0 1056300 -515.82598 -515.82598 1.0850812e-05 0.00022956142 -0.00012772424 -6.9284747e-05 -515.82598 0 1056318 -515.82598 -515.82598 6.8237092e-06 -6.045949e-05 3.7388442e-05 4.3542175e-05 -515.82598 0 Loop time of 0.674748 on 1 procs for 623 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824401853 -515.825983092 -515.825983092 Force two-norm initial, final = 0.611113 9.5634e-08 Force max component initial, final = 0.555467 4.78077e-08 Final line search alpha, max atom move = 1 4.78077e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57493 | 0.57493 | 0.57493 | 0.0 | 85.21 Neigh | 0.0228 | 0.0228 | 0.0228 | 0.0 | 3.38 Comm | 0.018752 | 0.018752 | 0.018752 | 0.0 | 2.78 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.10 Other | | 0.05745 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056318 -515.74534 -515.74534 318.18521 -253.32045 125.29897 1082.5771 -515.74534 0 1056400 -515.74885 -515.74885 -6.9720195 -25.834701 12.704982 -7.7863397 -515.74885 0 1056500 -515.74888 -515.74888 -0.13459089 2.0880639 0.8272902 -3.3191268 -515.74888 0 1056600 -515.74888 -515.74888 -0.22944287 -0.48199897 -0.45128146 0.24495181 -515.74888 0 1056700 -515.74888 -515.74888 -0.0059720944 0.018204224 -0.033786229 -0.0023342785 -515.74888 0 1056800 -515.74888 -515.74888 -0.0011423348 -0.0034529853 0.0005045585 -0.0004785776 -515.74888 0 1056900 -515.74888 -515.74888 -3.9072115e-05 -3.5098396e-05 -2.8623339e-05 -5.3494609e-05 -515.74888 0 1057000 -515.74888 -515.74888 -3.937752e-07 -2.9234786e-06 -1.326043e-06 3.068196e-06 -515.74888 0 1057023 -515.74888 -515.74888 1.8756118e-08 -3.5679404e-09 2.8177062e-08 3.1659233e-08 -515.74888 0 Loop time of 0.81797 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.745344385 -515.748881687 -515.748881687 Force two-norm initial, final = 0.930478 7.35801e-10 Force max component initial, final = 0.855917 1.34491e-10 Final line search alpha, max atom move = 1 1.34491e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68239 | 0.68239 | 0.68239 | 0.0 | 83.42 Neigh | 0.041307 | 0.041307 | 0.041307 | 0.0 | 5.05 Comm | 0.023536 | 0.023536 | 0.023536 | 0.0 | 2.88 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.06985 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1057023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057023 -515.65335 -515.65335 398.58835 -272.56126 134.57712 1333.7492 -515.65335 0 1057100 -515.65846 -515.65846 -7.3353503 -6.4525194 -8.9867042 -6.5668274 -515.65846 0 1057200 -515.65849 -515.65849 0.067066299 -0.2359504 0.030677087 0.40647221 -515.65849 0 1057300 -515.65849 -515.65849 0.023072815 0.26479417 0.37563629 -0.57121201 -515.65849 0 1057400 -515.65849 -515.65849 0.06231197 0.074485423 0.049745047 0.062705439 -515.65849 0 1057500 -515.65849 -515.65849 -0.00018563384 -0.00016131585 -6.6874318e-05 -0.00032871135 -515.65849 0 1057546 -515.65849 -515.65849 -9.9333076e-05 0.0011731297 -0.0021694412 0.00069831226 -515.65849 0 Loop time of 0.588558 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.65334898 -515.658494449 -515.658494449 Force two-norm initial, final = 1.13644 2.03201e-06 Force max component initial, final = 1.05472 1.71596e-06 Final line search alpha, max atom move = 1 1.71596e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47818 | 0.47818 | 0.47818 | 0.0 | 81.25 Neigh | 0.044043 | 0.044043 | 0.044043 | 0.0 | 7.48 Comm | 0.017493 | 0.017493 | 0.017493 | 0.0 | 2.97 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.09 Other | | 0.04819 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1057546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057546 -515.55955 -515.55955 456.26058 -234.51876 151.62206 1451.6784 -515.55955 0 1057600 -515.56529 -515.56529 46.762916 51.596382 -1.9688066 90.661173 -515.56529 0 1057700 -515.56546 -515.56546 0.7071462 0.73872347 -2.4284555 3.8111706 -515.56546 0 1057800 -515.56546 -515.56546 -0.6793444 -1.9709954 -0.91566843 0.84863062 -515.56546 0 1057900 -515.56546 -515.56546 -0.83650703 -0.93014539 -0.59758363 -0.98179207 -515.56546 0 1058000 -515.56546 -515.56546 -0.36263605 -0.70316747 -0.25005921 -0.13468148 -515.56546 0 1058100 -515.56546 -515.56546 -0.0024967041 -0.0047894723 -0.00090122803 -0.001799412 -515.56546 0 1058200 -515.56546 -515.56546 -0.00037425565 -0.00043499823 -0.00023405169 -0.00045371701 -515.56546 0 1058266 -515.56546 -515.56546 0.00011353079 4.3449746e-05 4.5946961e-05 0.00025119565 -515.56546 0 Loop time of 0.795226 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.559554479 -515.565464193 -515.565464193 Force two-norm initial, final = 1.22698 2.05707e-07 Force max component initial, final = 1.14829 1.98675e-07 Final line search alpha, max atom move = 1 1.98675e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66764 | 0.66764 | 0.66764 | 0.0 | 83.96 Neigh | 0.036511 | 0.036511 | 0.036511 | 0.0 | 4.59 Comm | 0.022759 | 0.022759 | 0.022759 | 0.0 | 2.86 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.06743 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1058266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058266 -515.4725 -515.4725 478.01639 -165.16286 155.21349 1443.9985 -515.4725 0 1058300 -515.47789 -515.47789 31.372787 -29.833312 -26.56373 150.5154 -515.47789 0 1058400 -515.47825 -515.47825 -9.7646185 -20.663203 -5.2964927 -3.3341596 -515.47825 0 1058500 -515.47825 -515.47825 -1.2820652 -1.4324034 -1.3169449 -1.0968473 -515.47825 0 1058600 -515.47825 -515.47825 -0.10117504 0.43061435 -0.25361019 -0.48052929 -515.47825 0 1058700 -515.47826 -515.47826 0.41583605 0.42870053 -0.30833743 1.1271451 -515.47826 0 1058800 -515.47826 -515.47826 0.45756795 0.49158984 0.8244165 0.056697516 -515.47826 0 1058900 -515.47826 -515.47826 0.10512725 0.074839468 0.28478987 -0.044247588 -515.47826 0 1059000 -515.47826 -515.47826 0.011773719 0.0076041626 0.017205235 0.01051176 -515.47826 0 1059010 -515.47826 -515.47826 0.0013285713 0.0012842693 0.0062535537 -0.0035521089 -515.47826 0 Loop time of 0.855729 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.472496692 -515.478255209 -515.478255209 Force two-norm initial, final = 1.21211 1.28283e-05 Force max component initial, final = 1.14257 4.94971e-06 Final line search alpha, max atom move = 1 4.94971e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72447 | 0.72447 | 0.72447 | 0.0 | 84.66 Neigh | 0.030952 | 0.030952 | 0.030952 | 0.0 | 3.62 Comm | 0.024282 | 0.024282 | 0.024282 | 0.0 | 2.84 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.07506 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1059010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059010 -515.39783 -515.39783 444.96456 -129.65241 137.0629 1327.4832 -515.39783 0 1059100 -515.40263 -515.40263 8.8909655 12.105101 26.334538 -11.766742 -515.40263 0 1059200 -515.40264 -515.40264 -0.59561179 0.69620056 -1.8331202 -0.64991574 -515.40264 0 1059300 -515.40264 -515.40264 -0.60650104 -1.871293 -1.8748834 1.9266733 -515.40264 0 1059400 -515.40264 -515.40264 0.059007594 0.18038819 -0.14939909 0.14603368 -515.40264 0 1059500 -515.40264 -515.40264 0.0064824535 -0.0023132362 0.021716435 4.4162224e-05 -515.40264 0 1059600 -515.40264 -515.40264 0.00033856817 -0.00016606278 0.0006723612 0.00050940608 -515.40264 0 1059668 -515.40264 -515.40264 9.6839845e-05 0.00032263753 0.00012623146 -0.00015834945 -515.40264 0 Loop time of 0.73782 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.397828377 -515.402643749 -515.402643749 Force two-norm initial, final = 1.11036 3.63448e-07 Force max component initial, final = 1.05074 2.55479e-07 Final line search alpha, max atom move = 1 2.55479e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60827 | 0.60827 | 0.60827 | 0.0 | 82.44 Neigh | 0.044687 | 0.044687 | 0.044687 | 0.0 | 6.06 Comm | 0.021839 | 0.021839 | 0.021839 | 0.0 | 2.96 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.09 Other | | 0.06225 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1059668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059668 -515.33638 -515.33638 366.09906 -142.37685 101.97706 1138.697 -515.33638 0 1059700 -515.33961 -515.33961 -152.65793 -233.10268 -245.11261 20.241479 -515.33961 0 1059800 -515.33989 -515.33989 14.692575 24.278682 -1.4205768 21.21962 -515.33989 0 1059900 -515.3399 -515.3399 0.1691373 -2.9789793 -0.23193516 3.7183264 -515.3399 0 1060000 -515.3399 -515.3399 -0.40762656 -1.4643686 0.31565067 -0.074161778 -515.3399 0 1060100 -515.3399 -515.3399 -0.4629937 -0.70829851 -0.1642179 -0.51646469 -515.3399 0 1060200 -515.3399 -515.3399 -0.011343509 -0.019296168 -0.0040662707 -0.010668088 -515.3399 0 1060258 -515.3399 -515.3399 -0.016590197 -0.0024223824 -0.026788708 -0.020559501 -515.3399 0 Loop time of 0.674355 on 1 procs for 590 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336378455 -515.339898547 -515.339898547 Force two-norm initial, final = 0.951988 2.69382e-05 Force max component initial, final = 0.901597 2.12166e-05 Final line search alpha, max atom move = 1 2.12166e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54592 | 0.54592 | 0.54592 | 0.0 | 80.95 Neigh | 0.051552 | 0.051552 | 0.051552 | 0.0 | 7.64 Comm | 0.020507 | 0.020507 | 0.020507 | 0.0 | 3.04 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.09 Other | | 0.05564 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1060258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060258 -515.28927 -515.28927 300.87998 -59.913989 74.169305 888.38463 -515.28927 0 1060300 -515.2913 -515.2913 -32.097463 -55.171083 26.781754 -67.903061 -515.2913 0 1060400 -515.29142 -515.29142 0.66708449 -2.4088935 1.344473 3.0656739 -515.29142 0 1060500 -515.29142 -515.29142 0.077985159 -0.098145814 0.45399658 -0.12189528 -515.29142 0 1060600 -515.29142 -515.29142 -0.0029590128 0.05781782 -0.16460039 0.097905526 -515.29142 0 1060700 -515.29142 -515.29142 2.6866414e-05 -0.00043276147 0.0015194699 -0.0010061092 -515.29142 0 1060717 -515.29142 -515.29142 -0.00036000434 -0.00038384847 -0.00033513974 -0.00036102482 -515.29142 0 Loop time of 0.521683 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.289268627 -515.291420458 -515.291420458 Force two-norm initial, final = 0.739615 5.0872e-07 Force max component initial, final = 0.703602 3.04084e-07 Final line search alpha, max atom move = 1 3.04084e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43338 | 0.43338 | 0.43338 | 0.0 | 83.07 Neigh | 0.027857 | 0.027857 | 0.027857 | 0.0 | 5.34 Comm | 0.015643 | 0.015643 | 0.015643 | 0.0 | 3.00 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.09 Other | | 0.04425 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1060717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060717 -515.25661 -515.25661 223.6267 29.14445 41.538097 600.19754 -515.25661 0 1060800 -515.25769 -515.25769 -16.524048 5.6011491 -49.891722 -5.2815702 -515.25769 0 1060900 -515.2577 -515.2577 -0.11824796 -0.097449276 -0.18713643 -0.070158157 -515.2577 0 1061000 -515.2577 -515.2577 -0.14807576 -0.43046079 -0.12685877 0.1130923 -515.2577 0 1061100 -515.2577 -515.2577 -0.030705352 -0.035732009 -0.021372745 -0.035011301 -515.2577 0 1061200 -515.2577 -515.2577 0.00018188706 -3.0561196e-06 0.00030015977 0.00024855753 -515.2577 0 1061300 -515.2577 -515.2577 1.0824246e-07 -1.3384345e-06 9.0439524e-07 7.5876662e-07 -515.2577 0 1061400 -515.2577 -515.2577 -2.9809816e-08 -2.4012976e-08 -4.1160897e-08 -2.4255574e-08 -515.2577 0 1061445 -515.2577 -515.2577 7.5568334e-09 1.5746676e-08 4.5091723e-09 2.4146522e-09 -515.2577 0 Loop time of 0.827682 on 1 procs for 728 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.256606178 -515.257699318 -515.257699318 Force two-norm initial, final = 0.501471 1.4531e-11 Force max component initial, final = 0.475461 1.24761e-11 Final line search alpha, max atom move = 1 1.24761e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7018 | 0.7018 | 0.7018 | 0.0 | 84.79 Neigh | 0.029724 | 0.029724 | 0.029724 | 0.0 | 3.59 Comm | 0.023395 | 0.023395 | 0.023395 | 0.0 | 2.83 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.07181 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1061445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061445 -515.23859 -515.23859 108.2446 -6.2570901 14.391618 316.59929 -515.23859 0 1061500 -515.23891 -515.23891 -14.59661 -46.930136 -9.3231809 12.463487 -515.23891 0 1061600 -515.23892 -515.23892 0.53922636 0.21351065 0.33617997 1.0679885 -515.23892 0 1061700 -515.23892 -515.23892 0.11677674 0.34507007 0.10366236 -0.098402222 -515.23892 0 1061800 -515.23892 -515.23892 0.10998332 0.16306682 0.065728454 0.10115469 -515.23892 0 1061900 -515.23892 -515.23892 0.058171553 0.053982948 0.096022795 0.024508917 -515.23892 0 1062000 -515.23892 -515.23892 6.745736e-05 8.0737576e-05 -0.00026596258 0.00038759708 -515.23892 0 1062100 -515.23892 -515.23892 8.6702788e-06 7.3769335e-06 1.0380576e-05 8.2533271e-06 -515.23892 0 1062200 -515.23892 -515.23892 7.8782533e-07 8.5767929e-07 7.9764699e-07 7.081497e-07 -515.23892 0 1062245 -515.23892 -515.23892 4.2894025e-08 1.2762075e-08 5.41268e-08 6.1793201e-08 -515.23892 0 Loop time of 1.17852 on 1 procs for 800 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 = -515.238588568 -515.238921533 -515.238921533 Force two-norm initial, final = 0.265605 6.72385e-11 Force max component initial, final = 0.250845 4.8959e-11 Final line search alpha, max atom move = 1 4.8959e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0369 | 1.0369 | 1.0369 | 0.0 | 87.98 Neigh | 0.032076 | 0.032076 | 0.032076 | 0.0 | 2.72 Comm | 0.02485 | 0.02485 | 0.02485 | 0.0 | 2.11 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.07 Other | | 0.08369 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1062245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062245 -515.23297 -515.23297 20.270111 -16.614134 -4.4647658 81.889233 -515.23297 0 1062300 -515.23299 -515.23299 -5.1581081 -4.1395392 -6.3006041 -5.0341809 -515.23299 0 1062400 -515.23299 -515.23299 -0.28558402 -0.55288032 -0.74502068 0.44114893 -515.23299 0 1062500 -515.23299 -515.23299 -0.074362099 -0.016472488 -0.2604591 0.053845287 -515.23299 0 1062566 -515.23299 -515.23299 -0.016904665 -0.024445824 -0.013045706 -0.013222465 -515.23299 0 Loop time of 0.463697 on 1 procs for 321 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 = -515.232965007 -515.232990084 -515.232990084 Force two-norm initial, final = 0.0705603 3.42392e-05 Force max component initial, final = 0.0648874 1.93708e-05 Final line search alpha, max atom move = 1 1.93708e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41569 | 0.41569 | 0.41569 | 0.0 | 89.65 Neigh | 0.0056529 | 0.0056529 | 0.0056529 | 0.0 | 1.22 Comm | 0.0094352 | 0.0094352 | 0.0094352 | 0.0 | 2.03 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.07 Other | | 0.03254 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062566 -515.23975 -515.23975 -37.203533 38.882707 -21.233048 -129.26026 -515.23975 0 1062600 -515.23979 -515.23979 -4.7663563 -15.153166 3.7483309 -2.8942336 -515.23979 0 1062700 -515.2398 -515.2398 -0.25978494 -0.11325253 -0.539824 -0.12627828 -515.2398 0 1062800 -515.2398 -515.2398 -0.005690793 -0.0063028719 -0.0096508252 -0.0011186819 -515.2398 0 1062837 -515.2398 -515.2398 0.00080427822 0.0027275558 -0.0013257389 0.0010110178 -515.2398 0 Loop time of 0.295667 on 1 procs for 271 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.239745701 -515.239796752 -515.239796752 Force two-norm initial, final = 0.112983 3.1132e-06 Force max component initial, final = 0.102425 2.1612e-06 Final line search alpha, max atom move = 1 2.1612e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24856 | 0.24856 | 0.24856 | 0.0 | 84.07 Neigh | 0.012784 | 0.012784 | 0.012784 | 0.0 | 4.32 Comm | 0.0084572 | 0.0084572 | 0.0084572 | 0.0 | 2.86 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.09 Other | | 0.02552 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1062837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062837 -515.25923 -515.25923 -129.28113 10.026539 -39.394925 -358.47501 -515.25923 0 1062900 -515.25964 -515.25964 -17.613203 -30.308497 20.612944 -43.144056 -515.25964 0 1063000 -515.25965 -515.25965 -0.90075382 -0.34532444 -1.0727643 -1.2841727 -515.25965 0 1063100 -515.25965 -515.25965 -0.27084833 1.1411152 -1.171637 -0.78202317 -515.25965 0 1063200 -515.25965 -515.25965 0.0081564673 -0.144811 0.031175738 0.13810466 -515.25965 0 1063300 -515.25965 -515.25965 -0.0066407051 0.045959441 -0.037481044 -0.028400512 -515.25965 0 1063400 -515.25965 -515.25965 -0.00035263986 -0.00035113836 -0.00072156876 1.4787546e-05 -515.25965 0 1063500 -515.25965 -515.25965 -2.5312891e-06 3.7348552e-07 -8.3790939e-06 4.1174115e-07 -515.25965 0 1063542 -515.25965 -515.25965 -3.7291509e-09 8.0402134e-09 -1.0109025e-08 -9.1186414e-09 -515.25965 0 Loop time of 0.747457 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.259233605 -515.259653051 -515.259653051 Force two-norm initial, final = 0.300717 3.95006e-10 Force max component initial, final = 0.284045 9.51967e-11 Final line search alpha, max atom move = 1 9.51967e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63947 | 0.63947 | 0.63947 | 0.0 | 85.55 Neigh | 0.020809 | 0.020809 | 0.020809 | 0.0 | 2.78 Comm | 0.021093 | 0.021093 | 0.021093 | 0.0 | 2.82 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.10 Other | | 0.06515 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1063542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063542 -515.29364 -515.29364 -212.67501 -7.0241169 -55.619593 -575.38131 -515.29364 0 1063600 -515.29471 -515.29471 -45.045912 -78.003774 -18.617519 -38.516442 -515.29471 0 1063700 -515.29475 -515.29475 0.13922077 -2.6706009 2.2386512 0.84961205 -515.29475 0 1063800 -515.29475 -515.29475 -0.71987517 -0.67323391 0.73884123 -2.2252328 -515.29475 0 1063900 -515.29475 -515.29475 -0.17575304 -0.18265638 -0.1106335 -0.23396924 -515.29475 0 1064000 -515.29475 -515.29475 -0.020847111 -0.0091781168 -0.03467448 -0.018688738 -515.29475 0 1064100 -515.29475 -515.29475 -0.0020420841 -5.5412736e-05 -0.0045319421 -0.0015388975 -515.29475 0 1064200 -515.29475 -515.29475 -1.8091669e-05 -6.1018654e-06 -3.5988535e-05 -1.2184608e-05 -515.29475 0 1064300 -515.29475 -515.29475 4.170453e-08 -1.7882733e-07 -5.829494e-07 8.8689032e-07 -515.29475 0 1064395 -515.29475 -515.29475 -4.937771e-10 -5.9343453e-09 -2.7175832e-09 7.1705973e-09 -515.29475 0 Loop time of 0.932126 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.293635559 -515.294748288 -515.294748288 Force two-norm initial, final = 0.482593 1.21466e-11 Force max component initial, final = 0.455867 5.68121e-12 Final line search alpha, max atom move = 1 5.68121e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.796 | 0.796 | 0.796 | 0.0 | 85.40 Neigh | 0.026886 | 0.026886 | 0.026886 | 0.0 | 2.88 Comm | 0.026395 | 0.026395 | 0.026395 | 0.0 | 2.83 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.10 Other | | 0.08179 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1064395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064395 -515.34266 -515.34266 -244.09826 81.247193 -68.363841 -745.17812 -515.34266 0 1064400 -515.34393 -515.34393 111.87168 224.63585 324.43529 -213.4561 -515.34393 0 1064500 -515.34457 -515.34457 0.73173486 11.442113 0.3812535 -9.6281615 -515.34457 0 1064600 -515.34458 -515.34458 -0.78693431 -0.1870041 -2.089663 -0.084135866 -515.34458 0 1064700 -515.34458 -515.34458 -0.69246769 -1.634953 0.20942123 -0.65187127 -515.34458 0 1064800 -515.34458 -515.34458 -0.042343033 -0.094767481 0.034929892 -0.06719151 -515.34458 0 1064900 -515.34458 -515.34458 -0.011267192 -0.014605723 -0.0091791134 -0.010016741 -515.34458 0 1064916 -515.34458 -515.34458 -0.012221372 0.012110897 -0.029439213 -0.019335802 -515.34458 0 Loop time of 0.600956 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.342656948 -515.34457643 -515.34457643 Force two-norm initial, final = 0.628788 4.2822e-05 Force max component initial, final = 0.590294 2.33156e-05 Final line search alpha, max atom move = 1 2.33156e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48785 | 0.48785 | 0.48785 | 0.0 | 81.18 Neigh | 0.043219 | 0.043219 | 0.043219 | 0.0 | 7.19 Comm | 0.018233 | 0.018233 | 0.018233 | 0.0 | 3.03 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.09 Other | | 0.05096 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064916 -515.40481 -515.40481 -270.97027 157.81151 -79.505896 -891.21643 -515.40481 0 1065000 -515.40761 -515.40761 22.671298 43.774928 18.207317 6.0316491 -515.40761 0 1065100 -515.40764 -515.40764 -4.4642137 -4.9080317 -8.6018032 0.1171936 -515.40764 0 1065200 -515.40764 -515.40764 -1.5171474 -3.3317103 -2.0661776 0.84644576 -515.40764 0 1065300 -515.40764 -515.40764 0.11685765 -0.31955736 0.28626687 0.38386344 -515.40764 0 1065400 -515.40764 -515.40764 0.034399485 0.073368643 0.0088155029 0.02101431 -515.40764 0 1065469 -515.40764 -515.40764 -0.0040731683 -0.0026821757 -0.0063652525 -0.0031720768 -515.40764 0 Loop time of 0.621713 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.404810123 -515.407638185 -515.407638185 Force two-norm initial, final = 0.759198 8.79791e-06 Force max component initial, final = 0.705834 5.04012e-06 Final line search alpha, max atom move = 1 5.04012e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51168 | 0.51168 | 0.51168 | 0.0 | 82.30 Neigh | 0.037904 | 0.037904 | 0.037904 | 0.0 | 6.10 Comm | 0.018562 | 0.018562 | 0.018562 | 0.0 | 2.99 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.09 Other | | 0.05293 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1065469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065469 -515.4784 -515.4784 -333.49188 137.48098 -107.67553 -1030.2811 -515.4784 0 1065500 -515.48199 -515.48199 -13.603052 -44.47161 -0.65455533 4.3170106 -515.48199 0 1065600 -515.4823 -515.4823 -5.067781 2.9411998 -4.3108258 -13.833717 -515.4823 0 1065700 -515.4823 -515.4823 -0.53736145 -0.65336244 -0.27829959 -0.68042233 -515.4823 0 1065800 -515.4823 -515.4823 -0.2921492 0.22716763 -0.60207044 -0.50154477 -515.4823 0 1065900 -515.4823 -515.4823 0.19051654 0.4685031 -0.12382814 0.22687465 -515.4823 0 1066000 -515.4823 -515.4823 0.17037902 0.44589687 -0.071187584 0.13642777 -515.4823 0 1066100 -515.4823 -515.4823 0.12529015 0.0053716923 0.17726988 0.19322888 -515.4823 0 1066200 -515.4823 -515.4823 0.024703126 -0.030454238 0.085000826 0.019562791 -515.4823 0 1066300 -515.4823 -515.4823 -8.6762502e-08 1.9051428e-06 9.1858799e-06 -1.135131e-05 -515.4823 0 1066377 -515.4823 -515.4823 -6.8859348e-07 2.8267709e-06 -3.5268825e-06 -1.3656689e-06 -515.4823 0 Loop time of 0.974835 on 1 procs for 908 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.478404123 -515.482302536 -515.482302536 Force two-norm initial, final = 0.874683 3.76485e-09 Force max component initial, final = 0.815782 2.79188e-09 Final line search alpha, max atom move = 1 2.79188e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82853 | 0.82853 | 0.82853 | 0.0 | 84.99 Neigh | 0.031873 | 0.031873 | 0.031873 | 0.0 | 3.27 Comm | 0.0279 | 0.0279 | 0.0279 | 0.0 | 2.86 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.09 Other | | 0.08545 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1066377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066377 -515.5625 -515.5625 -351.3303 165.4834 -119.47267 -1100.0016 -515.5625 0 1066400 -515.56657 -515.56657 -15.409305 -32.787871 26.915168 -40.355213 -515.56657 0 1066500 -515.56709 -515.56709 -9.1047349 -5.8386073 -10.913335 -10.562263 -515.56709 0 1066600 -515.56709 -515.56709 -0.028094201 0.96025131 0.36399529 -1.4085292 -515.56709 0 1066700 -515.56709 -515.56709 -0.10304534 -0.16415292 -0.28969294 0.14470984 -515.56709 0 1066800 -515.56709 -515.56709 -0.11120783 -0.19302204 -0.086511029 -0.054090429 -515.56709 0 1066877 -515.56709 -515.56709 0.033838393 0.041951138 0.010422703 0.049141339 -515.56709 0 Loop time of 0.563337 on 1 procs for 500 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.562501064 -515.567088491 -515.567088491 Force two-norm initial, final = 0.93789 7.279e-05 Force max component initial, final = 0.870742 3.89025e-05 Final line search alpha, max atom move = 1 3.89025e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46694 | 0.46694 | 0.46694 | 0.0 | 82.89 Neigh | 0.031027 | 0.031027 | 0.031027 | 0.0 | 5.51 Comm | 0.01652 | 0.01652 | 0.01652 | 0.0 | 2.93 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.09 Other | | 0.04823 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1066877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066877 -515.65154 -515.65154 -320.09015 232.75349 -111.28054 -1081.7434 -515.65154 0 1066900 -515.65568 -515.65568 -183.25217 33.381717 -383.82131 -199.31692 -515.65568 0 1067000 -515.65632 -515.65632 -15.227008 -43.808162 -5.6302678 3.7574065 -515.65632 0 1067100 -515.65635 -515.65635 0.21640476 4.6643114 -2.6497341 -1.3653631 -515.65635 0 1067200 -515.65635 -515.65635 -0.65768977 -1.8959439 -0.8241472 0.74702183 -515.65635 0 1067300 -515.65635 -515.65635 -0.15205477 -0.16762759 -0.11771301 -0.1708237 -515.65635 0 1067400 -515.65635 -515.65635 -0.074660007 -0.17056494 0.080371661 -0.13378674 -515.65635 0 1067500 -515.65635 -515.65635 -0.0090611325 0.0064269476 -0.032319496 -0.0012908487 -515.65635 0 1067600 -515.65635 -515.65635 0.00033987705 0.0031751463 0.0037357381 -0.0058912533 -515.65635 0 1067700 -515.65635 -515.65635 -1.2340414e-07 4.3966352e-07 -7.6732152e-07 -4.2554428e-08 -515.65635 0 1067753 -515.65635 -515.65635 1.3105174e-07 1.5733086e-07 4.2008022e-08 1.9381632e-07 -515.65635 0 Loop time of 0.967158 on 1 procs for 876 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.651543538 -515.656346815 -515.656346815 Force two-norm initial, final = 0.933309 2.06939e-10 Force max component initial, final = 0.856037 1.53394e-10 Final line search alpha, max atom move = 1 1.53394e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80421 | 0.80421 | 0.80421 | 0.0 | 83.15 Neigh | 0.049228 | 0.049228 | 0.049228 | 0.0 | 5.09 Comm | 0.02878 | 0.02878 | 0.02878 | 0.0 | 2.98 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.09 Other | | 0.08383 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067753 -515.73963 -515.73963 -360.03202 220.2604 -99.008805 -1201.3477 -515.73963 0 1067800 -515.74427 -515.74427 54.2781 63.342338 59.673862 39.8181 -515.74427 0 1067900 -515.74438 -515.74438 -3.1848055 -2.0904661 2.8049103 -10.268861 -515.74438 0 1068000 -515.7444 -515.7444 -3.9979979 -2.3729832 2.1181426 -11.739153 -515.7444 0 1068100 -515.7444 -515.7444 -0.17102702 -0.24402325 -0.13583023 -0.13322758 -515.7444 0 1068200 -515.7444 -515.7444 0.014784743 0.018408112 0.016281415 0.0096647012 -515.7444 0 1068219 -515.7444 -515.7444 -0.0046175984 0.0018733957 -0.0025827491 -0.013143442 -515.7444 0 Loop time of 0.595768 on 1 procs for 466 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.739627872 -515.744404221 -515.744404221 Force two-norm initial, final = 1.01577 1.07348e-05 Force max component initial, final = 0.950402 1.03994e-05 Final line search alpha, max atom move = 1 1.03994e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42715 | 0.42715 | 0.42715 | 0.0 | 71.70 Neigh | 0.10132 | 0.10132 | 0.10132 | 0.0 | 17.01 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 3.67 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.08 Other | | 0.04485 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 212 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068219 -515.81721 -515.81721 -340.19458 172.27539 -118.35764 -1074.5015 -515.81721 0 1068300 -515.82066 -515.82066 7.4676681 22.600118 1.8221406 -2.0192539 -515.82066 0 1068400 -515.82073 -515.82073 -1.5226311 -1.783168 -1.4138365 -1.3708889 -515.82073 0 1068500 -515.82073 -515.82073 0.64424993 0.57201665 0.68207111 0.67866203 -515.82073 0 1068600 -515.82073 -515.82073 0.02364285 0.063767951 0.092168768 -0.085008169 -515.82073 0 1068700 -515.82073 -515.82073 3.8161906e-05 -1.3941687e-05 -6.0409675e-05 0.00018883708 -515.82073 0 1068800 -515.82073 -515.82073 1.0090731e-07 5.4989478e-07 -4.6321776e-07 2.1604493e-07 -515.82073 0 1068899 -515.82073 -515.82073 2.3175328e-08 3.2941147e-08 1.3588941e-08 2.2995895e-08 -515.82073 0 Loop time of 1.11161 on 1 procs for 680 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 = -515.817207428 -515.820729379 -515.820729379 Force two-norm initial, final = 0.904158 4.12317e-11 Force max component initial, final = 0.849804 2.60417e-11 Final line search alpha, max atom move = 1 2.60417e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87413 | 0.87413 | 0.87413 | 0.0 | 78.64 Neigh | 0.066899 | 0.066899 | 0.066899 | 0.0 | 6.02 Comm | 0.038875 | 0.038875 | 0.038875 | 0.0 | 3.50 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.07 Other | | 0.1308 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1068899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068899 -515.87041 -515.87041 -252.19819 107.29882 -112.06575 -751.82764 -515.87041 0 1068900 -515.87049 -515.87049 159.91915 264.79995 175.02251 39.934979 -515.87049 0 1069000 -515.87202 -515.87202 -4.6152963 4.1994321 -8.4074483 -9.6378727 -515.87202 0 1069100 -515.87202 -515.87202 -0.63131359 -0.68460943 -0.48581369 -0.72351765 -515.87202 0 1069200 -515.87202 -515.87202 -0.042665579 0.037069071 -0.0004587485 -0.16460706 -515.87202 0 1069300 -515.87202 -515.87202 0.0070311376 0.019767994 -0.0054567007 0.0067821194 -515.87202 0 1069400 -515.87202 -515.87202 -1.4393152e-06 4.3011181e-05 -3.3233248e-05 -1.4095879e-05 -515.87202 0 1069491 -515.87202 -515.87202 -1.7521976e-07 -2.907923e-07 -9.4900822e-08 -1.3996618e-07 -515.87202 0 Loop time of 0.947195 on 1 procs for 592 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 = -515.870409459 -515.872023186 -515.872023186 Force two-norm initial, final = 0.632059 2.66955e-10 Force max component initial, final = 0.594463 2.29859e-10 Final line search alpha, max atom move = 1 2.29859e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77567 | 0.77567 | 0.77567 | 0.0 | 81.89 Neigh | 0.029404 | 0.029404 | 0.029404 | 0.0 | 3.10 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 4.73 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.06 Other | | 0.09658 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1069491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069491 -515.8883 -515.8883 -90.558666 51.109663 -60.503214 -262.28245 -515.8883 0 1069500 -515.88842 -515.88842 115.27346 138.30809 93.824414 113.68787 -515.88842 0 1069600 -515.88846 -515.88846 -0.89120032 -1.6097601 -0.4245682 -0.63927265 -515.88846 0 1069700 -515.88847 -515.88847 -0.30572357 -0.62094629 0.72878763 -1.025012 -515.88847 0 1069800 -515.88847 -515.88847 0.04899142 0.051396404 0.044066407 0.051511449 -515.88847 0 1069898 -515.88847 -515.88847 -0.00046016761 -0.00028773509 -0.00019855896 -0.00089420876 -515.88847 0 Loop time of 0.410136 on 1 procs for 407 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888303085 -515.888465122 -515.888465122 Force two-norm initial, final = 0.22297 8.15104e-07 Force max component initial, final = 0.20735 7.06944e-07 Final line search alpha, max atom move = 1 7.06944e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3468 | 0.3468 | 0.3468 | 0.0 | 84.56 Neigh | 0.016486 | 0.016486 | 0.016486 | 0.0 | 4.02 Comm | 0.011817 | 0.011817 | 0.011817 | 0.0 | 2.88 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.09 Other | | 0.03458 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069898 -515.866 -515.866 86.352203 -23.518809 -0.10298625 282.6784 -515.866 0 1069900 -515.86602 -515.86602 24.826673 65.192186 61.558389 -52.270557 -515.86602 0 1070000 -515.86631 -515.86631 0.5379741 0.20289455 -2.2228487 3.6338765 -515.86631 0 1070100 -515.86631 -515.86631 -1.4490686 -1.6440233 -1.6090634 -1.0941191 -515.86631 0 1070200 -515.86631 -515.86631 0.58319348 0.25949038 0.62181542 0.86827464 -515.86631 0 1070300 -515.86631 -515.86631 -0.061487268 -0.035155882 -0.084937258 -0.064368663 -515.86631 0 1070314 -515.86631 -515.86631 -0.006609357 -0.010014334 0.0065793921 -0.016393129 -515.86631 0 Loop time of 0.653756 on 1 procs for 416 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 = -515.866002075 -515.866309758 -515.866309758 Force two-norm initial, final = 0.240728 4.41881e-05 Force max component initial, final = 0.223461 1.29585e-05 Final line search alpha, max atom move = 1 1.29585e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56529 | 0.56529 | 0.56529 | 0.0 | 86.47 Neigh | 0.013488 | 0.013488 | 0.013488 | 0.0 | 2.06 Comm | 0.023883 | 0.023883 | 0.023883 | 0.0 | 3.65 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.06 Other | | 0.0506 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1070314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070314 -515.80711 -515.80711 253.68252 -97.642184 59.497385 799.19237 -515.80711 0 1070400 -515.80913 -515.80913 -7.4433883 -0.55906309 -10.754984 -11.016117 -515.80913 0 1070500 -515.80914 -515.80914 0.33294484 -2.7944372 0.64492786 3.1483438 -515.80914 0 1070600 -515.80915 -515.80915 -0.59958862 1.2872408 -0.76280862 -2.323198 -515.80915 0 1070700 -515.80915 -515.80915 -0.4393489 -0.68297353 -0.28824201 -0.34683117 -515.80915 0 1070784 -515.80915 -515.80915 0.0056536791 0.0048492343 0.005023315 0.0070884879 -515.80915 0 Loop time of 0.58054 on 1 procs for 470 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 = -515.807105189 -515.809145538 -515.809145538 Force two-norm initial, final = 0.675111 1.02496e-05 Force max component initial, final = 0.631807 5.60336e-06 Final line search alpha, max atom move = 1 5.60336e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4448 | 0.4448 | 0.4448 | 0.0 | 76.62 Neigh | 0.049486 | 0.049486 | 0.049486 | 0.0 | 8.52 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 2.42 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.08 Other | | 0.07169 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1070784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070784 -515.72186 -515.72186 389.05895 -152.61853 108.99444 1210.8009 -515.72186 0 1070800 -515.72561 -515.72561 61.366276 55.487121 57.657007 70.954701 -515.72561 0 1070900 -515.72625 -515.72625 0.070306887 3.9570038 6.1425442 -9.8886274 -515.72625 0 1071000 -515.72626 -515.72626 0.5365357 0.46238137 0.47070242 0.67652331 -515.72626 0 1071100 -515.72626 -515.72626 0.0059105076 0.013837469 0.017109483 -0.01321543 -515.72626 0 1071200 -515.72626 -515.72626 -0.0050713538 -0.0014056437 -0.0028630121 -0.010945406 -515.72626 0 1071300 -515.72626 -515.72626 2.8029245e-06 1.3879348e-06 4.2009926e-06 2.819846e-06 -515.72626 0 1071368 -515.72626 -515.72626 -1.7484818e-08 -3.951538e-08 1.4109241e-08 -2.7048315e-08 -515.72626 0 Loop time of 0.633181 on 1 procs for 584 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 = -515.721860804 -515.726262723 -515.726262723 Force two-norm initial, final = 1.02128 4.35937e-11 Force max component initial, final = 0.957363 3.12573e-11 Final line search alpha, max atom move = 1 3.12573e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53661 | 0.53661 | 0.53661 | 0.0 | 84.75 Neigh | 0.032164 | 0.032164 | 0.032164 | 0.0 | 5.08 Comm | 0.016907 | 0.016907 | 0.016907 | 0.0 | 2.67 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.09 Other | | 0.04685 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1071368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071368 -515.62296 -515.62296 471.9937 -184.25876 133.93215 1466.3077 -515.62296 0 1071400 -515.62885 -515.62885 -33.060705 14.741469 -74.465754 -39.457829 -515.62885 0 1071500 -515.62924 -515.62924 -0.3242485 2.3303009 1.2529154 -4.5559618 -515.62924 0 1071600 -515.62924 -515.62924 -0.06038518 0.56975468 -0.18156121 -0.569349 -515.62924 0 1071700 -515.62924 -515.62924 -0.75372169 -0.021679709 -1.0571547 -1.1823307 -515.62924 0 1071792 -515.62924 -515.62924 0.00030196886 0.0024125122 -0.0032121467 0.0017055411 -515.62924 0 Loop time of 0.419458 on 1 procs for 424 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.622964912 -515.629238523 -515.629238523 Force two-norm initial, final = 1.23492 3.97015e-06 Force max component initial, final = 1.15968 2.54112e-06 Final line search alpha, max atom move = 1 2.54112e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33999 | 0.33999 | 0.33999 | 0.0 | 81.05 Neigh | 0.034237 | 0.034237 | 0.034237 | 0.0 | 8.16 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 3.05 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.08 Other | | 0.03202 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071792 -515.52246 -515.52246 466.12365 -221.22593 90.386882 1529.21 -515.52246 0 1071800 -515.52765 -515.52765 589.36415 103.02646 1052.5874 612.47854 -515.52765 0 1071900 -515.52927 -515.52927 -74.352988 -40.796377 -37.014904 -145.24768 -515.52927 0 1072000 -515.5293 -515.5293 0.13986643 -0.066228754 0.58998183 -0.1041538 -515.5293 0 1072100 -515.5293 -515.5293 1.16728 2.4652165 1.5248652 -0.48824165 -515.5293 0 1072200 -515.5293 -515.5293 0.14275766 0.12267947 0.029847937 0.27574558 -515.5293 0 1072300 -515.5293 -515.5293 8.5707914e-05 0.00017176073 0.00028579583 -0.00020043281 -515.5293 0 1072400 -515.5293 -515.5293 3.7725567e-06 1.5227838e-05 1.1201283e-05 -1.5111451e-05 -515.5293 0 1072500 -515.5293 -515.5293 2.6820434e-08 3.7080178e-08 1.8347454e-08 2.5033669e-08 -515.5293 0 1072516 -515.5293 -515.5293 -7.4556014e-09 -3.8590488e-09 -2.4261893e-09 -1.6081566e-08 -515.5293 0 Loop time of 0.819061 on 1 procs for 724 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 = -515.52245749 -515.529302045 -515.529302045 Force two-norm initial, final = 1.28746 2.12133e-11 Force max component initial, final = 1.20982 1.27211e-11 Final line search alpha, max atom move = 1 1.27211e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6874 | 0.6874 | 0.6874 | 0.0 | 83.93 Neigh | 0.033543 | 0.033543 | 0.033543 | 0.0 | 4.10 Comm | 0.027833 | 0.027833 | 0.027833 | 0.0 | 3.40 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.08 Other | | 0.06946 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1072516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072516 -515.58165 -515.58165 -327.69812 -98.26919 29.223019 -914.0482 -515.58165 0 1072600 -515.58402 -515.58402 -21.017008 -35.461059 -32.96291 5.3729438 -515.58402 0 1072700 -515.58404 -515.58404 -3.1578366 -3.3839268 -4.2579974 -1.8315854 -515.58404 0 1072800 -515.58404 -515.58404 0.17496586 1.0884534 -0.061949803 -0.50160601 -515.58404 0 1072900 -515.58404 -515.58404 0.099689607 0.36762364 -0.77109437 0.70253955 -515.58404 0 1073000 -515.58404 -515.58404 0.14260895 0.11963235 0.24875854 0.059435969 -515.58404 0 1073100 -515.58404 -515.58404 0.0014894402 0.002308228 0.0029795474 -0.00081945472 -515.58404 0 1073185 -515.58404 -515.58404 -0.00021912027 0.00011769319 -0.001203959 0.00042890497 -515.58404 0 Loop time of 0.656367 on 1 procs for 669 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.581651387 -515.584041424 -515.584041424 Force two-norm initial, final = 0.759294 1.36181e-06 Force max component initial, final = 0.723384 9.52548e-07 Final line search alpha, max atom move = 1 9.52548e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55954 | 0.55954 | 0.55954 | 0.0 | 85.25 Neigh | 0.025176 | 0.025176 | 0.025176 | 0.0 | 3.84 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 2.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.09 Other | | 0.05274 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1073185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073185 -515.48582 -515.48582 476.09786 -191.56358 136.48862 1483.3685 -515.48582 0 1073200 -515.49103 -515.49103 -56.199529 -38.980732 -109.78971 -19.828146 -515.49103 0 1073300 -515.492 -515.492 -1.9590941 14.626029 -11.301744 -9.2015674 -515.492 0 1073400 -515.492 -515.492 -0.2021862 -1.1005553 0.68526429 -0.19126762 -515.492 0 1073500 -515.492 -515.492 0.56311969 0.67404792 0.41888968 0.59642146 -515.492 0 1073600 -515.492 -515.492 0.0071427943 0.049475582 0.016809236 -0.044856435 -515.492 0 1073648 -515.492 -515.492 0.00014642551 -1.1673975e-07 7.2543318e-05 0.00036684997 -515.492 0 Loop time of 0.482995 on 1 procs for 463 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.485817451 -515.492002643 -515.492002643 Force two-norm initial, final = 1.24665 7.27892e-07 Force max component initial, final = 1.17367 2.90229e-07 Final line search alpha, max atom move = 1 2.90229e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40713 | 0.40713 | 0.40713 | 0.0 | 84.29 Neigh | 0.021878 | 0.021878 | 0.021878 | 0.0 | 4.53 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 2.85 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.09 Other | | 0.03969 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1073648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073648 -515.40464 -515.40464 481.0759 -106.60865 137.99126 1411.8451 -515.40464 0 1073700 -515.4099 -515.4099 11.46247 -76.076844 150.51629 -40.052036 -515.4099 0 1073800 -515.41018 -515.41018 -6.2812044 -7.1920851 -6.7382064 -4.9133217 -515.41018 0 1073900 -515.41019 -515.41019 -0.60702938 -0.31398708 -0.83746927 -0.66963177 -515.41019 0 1074000 -515.41019 -515.41019 0.0598644 -0.31383121 0.29975118 0.19367323 -515.41019 0 1074100 -515.41019 -515.41019 -0.021248798 0.010636144 -0.027583482 -0.046799055 -515.41019 0 1074200 -515.41019 -515.41019 -0.00035850622 -0.00026689406 -0.00033491995 -0.00047370465 -515.41019 0 1074300 -515.41019 -515.41019 -3.4886365e-05 -8.2564673e-05 8.0683287e-06 -3.016275e-05 -515.41019 0 1074322 -515.41019 -515.41019 -8.2273326e-06 -1.1228326e-05 -9.6914497e-06 -3.762222e-06 -515.41019 0 Loop time of 0.714983 on 1 procs for 674 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 = -515.404642153 -515.410185379 -515.410185379 Force two-norm initial, final = 1.17966 1.59709e-08 Force max component initial, final = 1.11746 8.89092e-09 Final line search alpha, max atom move = 1 8.89092e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56874 | 0.56874 | 0.56874 | 0.0 | 79.55 Neigh | 0.050532 | 0.050532 | 0.050532 | 0.0 | 7.07 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 2.78 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.07507 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1074322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074322 -515.33692 -515.33692 381.74059 -173.60397 95.457328 1223.3684 -515.33692 0 1074400 -515.34098 -515.34098 -2.1550234 2.2726628 -8.2819188 -0.4558142 -515.34098 0 1074500 -515.34105 -515.34105 0.42592534 0.3557318 0.1499475 0.77209673 -515.34105 0 1074600 -515.34105 -515.34105 -0.82671963 -0.86172935 -1.2023133 -0.41611626 -515.34105 0 1074700 -515.34105 -515.34105 -0.51974482 -1.1120978 -0.046665052 -0.40047165 -515.34105 0 1074787 -515.34105 -515.34105 0.004614335 0.0047665537 0.0077677703 0.001308681 -515.34105 0 Loop time of 0.468973 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.33692242 -515.341052683 -515.341052683 Force two-norm initial, final = 1.02519 1.18232e-05 Force max component initial, final = 0.968617 6.15198e-06 Final line search alpha, max atom move = 1 6.15198e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3905 | 0.3905 | 0.3905 | 0.0 | 83.27 Neigh | 0.025283 | 0.025283 | 0.025283 | 0.0 | 5.39 Comm | 0.01377 | 0.01377 | 0.01377 | 0.0 | 2.94 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.09 Other | | 0.03892 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1074787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074787 -515.28289 -515.28289 323.35224 -96.943287 73.319769 993.68023 -515.28289 0 1074800 -515.2851 -515.2851 -258.76613 -39.721923 -477.46849 -259.10798 -515.2851 0 1074900 -515.28558 -515.28558 13.97463 24.150717 4.2262923 13.546882 -515.28558 0 1075000 -515.28559 -515.28559 0.6563049 3.4264944 -1.3881617 -0.06941802 -515.28559 0 1075100 -515.28559 -515.28559 0.6532696 -0.38828944 1.4976386 0.85045964 -515.28559 0 1075200 -515.28559 -515.28559 0.063873856 0.00045175563 0.18277899 0.0083908273 -515.28559 0 1075293 -515.28559 -515.28559 -0.0079808184 -0.011114546 -0.0047765277 -0.0080513814 -515.28559 0 Loop time of 0.506406 on 1 procs for 506 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.282894916 -515.285594009 -515.285594009 Force two-norm initial, final = 0.829064 1.42848e-05 Force max component initial, final = 0.786991 8.80516e-06 Final line search alpha, max atom move = 1 8.80516e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42082 | 0.42082 | 0.42082 | 0.0 | 83.10 Neigh | 0.02907 | 0.02907 | 0.02907 | 0.0 | 5.74 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 2.97 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.04093 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1075293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075293 -515.24294 -515.24294 245.3042 -14.727485 43.040768 707.59932 -515.24294 0 1075300 -515.24399 -515.24399 205.12104 8.5039166 190.54947 416.30974 -515.24399 0 1075400 -515.24444 -515.24444 13.77575 -4.5127863 24.312505 21.52753 -515.24444 0 1075500 -515.24444 -515.24444 -0.84502031 -2.3875219 -0.60735162 0.45981257 -515.24444 0 1075600 -515.24444 -515.24444 0.0075870756 0.014078097 0.025829599 -0.017146469 -515.24444 0 1075700 -515.24444 -515.24444 7.8945531e-05 8.2797106e-05 -3.3586067e-05 0.00018762555 -515.24444 0 1075800 -515.24444 -515.24444 1.8150454e-06 -2.8926809e-06 -4.6418551e-05 5.4756368e-05 -515.24444 0 1075900 -515.24444 -515.24444 -1.2168868e-07 -1.5180865e-07 -2.251483e-07 1.1890896e-08 -515.24444 0 1075955 -515.24444 -515.24444 7.1143957e-10 3.3056586e-09 3.9256274e-09 -5.0969673e-09 -515.24444 0 Loop time of 0.685836 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.242936859 -515.244444965 -515.244444965 Force two-norm initial, final = 0.590452 7.87175e-12 Force max component initial, final = 0.560549 4.03767e-12 Final line search alpha, max atom move = 1 4.03767e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57838 | 0.57838 | 0.57838 | 0.0 | 84.33 Neigh | 0.029891 | 0.029891 | 0.029891 | 0.0 | 4.36 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 2.87 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.09 Other | | 0.05712 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1075955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075955 -515.21793 -515.21793 177.38066 55.355709 21.267784 455.51848 -515.21793 0 1076000 -515.21857 -515.21857 -58.756766 -69.087928 -54.832922 -52.349448 -515.21857 0 1076100 -515.2186 -515.2186 -1.8412252 -2.8596709 -4.1251504 1.4611457 -515.2186 0 1076200 -515.2186 -515.2186 -0.41133725 0.27711691 -1.1709716 -0.34015707 -515.2186 0 1076300 -515.2186 -515.2186 -0.036292188 0.012747959 -0.034565172 -0.087059351 -515.2186 0 1076400 -515.2186 -515.2186 0.011123977 0.008346418 0.0021310823 0.02289443 -515.2186 0 1076500 -515.2186 -515.2186 7.0473306e-05 0.00030989479 -0.00011295684 1.4481967e-05 -515.2186 0 1076600 -515.2186 -515.2186 1.4855401e-06 4.3277799e-06 1.9630562e-06 -1.8342158e-06 -515.2186 0 1076700 -515.2186 -515.2186 -2.6105926e-09 -1.9246633e-10 1.1467325e-08 -1.9106637e-08 -515.2186 0 1076728 -515.2186 -515.2186 6.7425044e-08 7.2605894e-08 4.7567119e-08 8.2102121e-08 -515.2186 0 Loop time of 0.757628 on 1 procs for 773 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.217931263 -515.218597445 -515.218597445 Force two-norm initial, final = 0.383835 1.01724e-10 Force max component initial, final = 0.360924 6.50527e-11 Final line search alpha, max atom move = 1 6.50527e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65367 | 0.65367 | 0.65367 | 0.0 | 86.28 Neigh | 0.018228 | 0.018228 | 0.018228 | 0.0 | 2.41 Comm | 0.020872 | 0.020872 | 0.020872 | 0.0 | 2.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.10 Other | | 0.06397 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076728 -515.20635 -515.20635 48.890827 -43.13445 1.9172815 187.88965 -515.20635 0 1076800 -515.20647 -515.20647 6.4298233 5.142596 8.3035472 5.8433268 -515.20647 0 1076900 -515.20647 -515.20647 -0.073802577 0.4047007 -0.23680099 -0.38930743 -515.20647 0 1076956 -515.20647 -515.20647 -0.0074401114 -0.024047848 0.020879414 -0.0191519 -515.20647 0 Loop time of 0.214948 on 1 procs for 228 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.206349954 -515.206471075 -515.206471075 Force two-norm initial, final = 0.161431 3.3529e-05 Force max component initial, final = 0.148892 1.90577e-05 Final line search alpha, max atom move = 1 1.90577e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17857 | 0.17857 | 0.17857 | 0.0 | 83.08 Neigh | 0.01302 | 0.01302 | 0.01302 | 0.0 | 6.06 Comm | 0.0063279 | 0.0063279 | 0.0063279 | 0.0 | 2.94 Output | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.02 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.09 Other | | 0.01681 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076956 -515.20705 -515.20705 -8.926767 11.805551 -12.753737 -25.832115 -515.20705 0 1077000 -515.20705 -515.20705 -0.13940729 1.4658152 -1.4615158 -0.42252126 -515.20705 0 1077100 -515.20705 -515.20705 0.040364856 -0.42816863 0.25042444 0.29883876 -515.20705 0 1077200 -515.20705 -515.20705 -0.0066684646 -0.024303949 0.015616041 -0.011317486 -515.20705 0 1077219 -515.20705 -515.20705 -0.063792551 -0.18837239 -0.080499413 0.07749415 -515.20705 0 Loop time of 0.259943 on 1 procs for 263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.207051452 -515.207052935 -515.207052935 Force two-norm initial, final = 0.0251367 0.000176372 Force max component initial, final = 0.0204714 0.000149279 Final line search alpha, max atom move = 1 0.000149279 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22879 | 0.22879 | 0.22879 | 0.0 | 88.02 Neigh | 0.001539 | 0.001539 | 0.001539 | 0.0 | 0.59 Comm | 0.0069728 | 0.0069728 | 0.0069728 | 0.0 | 2.68 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.10 Other | | 0.02232 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1077219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077219 -515.22018 -515.22018 -65.26261 65.741935 -27.102211 -234.42755 -515.22018 0 1077300 -515.22036 -515.22036 -3.7302514 -2.1057108 1.581919 -10.666963 -515.22036 0 1077400 -515.22036 -515.22036 -0.15473796 -0.12331238 -0.14931542 -0.1915861 -515.22036 0 1077500 -515.22036 -515.22036 -0.039276825 -0.020206573 -0.038858549 -0.058765355 -515.22036 0 1077600 -515.22036 -515.22036 -0.0018176239 -0.00082882499 0.0020241968 -0.0066482435 -515.22036 0 1077700 -515.22036 -515.22036 1.3855387e-06 0.00056397794 -0.00023035267 -0.00032946865 -515.22036 0 1077800 -515.22036 -515.22036 8.9189751e-07 3.2962757e-06 2.5056459e-05 -2.5677042e-05 -515.22036 0 1077900 -515.22036 -515.22036 -3.0373863e-09 1.6898416e-09 -3.8747192e-09 -6.9272812e-09 -515.22036 0 1077919 -515.22036 -515.22036 -1.5461655e-08 -1.003062e-08 -1.9836045e-08 -1.6518301e-08 -515.22036 0 Loop time of 0.666255 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.220181594 -515.220357849 -515.220357849 Force two-norm initial, final = 0.203336 2.45946e-11 Force max component initial, final = 0.185777 1.57188e-11 Final line search alpha, max atom move = 1 1.57188e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58201 | 0.58201 | 0.58201 | 0.0 | 87.36 Neigh | 0.010917 | 0.010917 | 0.010917 | 0.0 | 1.64 Comm | 0.017925 | 0.017925 | 0.017925 | 0.0 | 2.69 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.05466 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1077919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077919 -515.24708 -515.24708 -193.48895 -50.446356 -43.969316 -486.05118 -515.24708 0 1078000 -515.24784 -515.24784 5.2706499 1.4351747 9.8231194 4.5536555 -515.24784 0 1078100 -515.24786 -515.24786 0.70191043 3.2780875 1.1024217 -2.2747779 -515.24786 0 1078200 -515.24786 -515.24786 -1.4238852 0.035539513 -2.1715641 -2.135631 -515.24786 0 1078300 -515.24786 -515.24786 -0.7687189 -1.2985137 -0.095352759 -0.91229021 -515.24786 0 1078400 -515.24786 -515.24786 -0.0064296666 -0.026051865 0.0051465761 0.0016162885 -515.24786 0 1078500 -515.24786 -515.24786 -0.0032795361 -0.0032610511 -0.0051541442 -0.0014234129 -515.24786 0 1078532 -515.24786 -515.24786 -0.0054137045 -0.0018728785 -0.0074052321 -0.0069630029 -515.24786 0 Loop time of 0.630953 on 1 procs for 613 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.247078873 -515.247860282 -515.247860282 Force two-norm initial, final = 0.409057 8.54387e-06 Force max component initial, final = 0.38516 5.86714e-06 Final line search alpha, max atom move = 1 5.86714e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52414 | 0.52414 | 0.52414 | 0.0 | 83.07 Neigh | 0.03637 | 0.03637 | 0.03637 | 0.0 | 5.76 Comm | 0.018419 | 0.018419 | 0.018419 | 0.0 | 2.92 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.09 Other | | 0.05136 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1078532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078532 -515.28922 -515.28922 -228.56296 36.412335 -55.05847 -667.04274 -515.28922 0 1078600 -515.29069 -515.29069 -4.1809401 15.958789 0.40857197 -28.910181 -515.29069 0 1078700 -515.29073 -515.29073 -3.4465164 0.72866026 -7.6287076 -3.4395019 -515.29073 0 1078800 -515.29073 -515.29073 0.1740649 -0.55876476 0.34595556 0.73500389 -515.29073 0 1078900 -515.29073 -515.29073 0.0054506672 -0.012176372 -0.031388784 0.059917158 -515.29073 0 1079000 -515.29073 -515.29073 3.724642e-05 6.065422e-05 5.5978277e-05 -4.8932372e-06 -515.29073 0 1079100 -515.29073 -515.29073 -1.0559518e-08 -5.8527987e-10 -3.8677866e-08 7.5845934e-09 -515.29073 0 1079182 -515.29073 -515.29073 -3.1151759e-08 -4.0430274e-08 -3.7811831e-08 -1.5213173e-08 -515.29073 0 Loop time of 0.641752 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.289216175 -515.290730155 -515.290730155 Force two-norm initial, final = 0.559843 4.62618e-11 Force max component initial, final = 0.528502 3.20265e-11 Final line search alpha, max atom move = 1 3.20265e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53999 | 0.53999 | 0.53999 | 0.0 | 84.14 Neigh | 0.029916 | 0.029916 | 0.029916 | 0.0 | 4.66 Comm | 0.019006 | 0.019006 | 0.019006 | 0.0 | 2.96 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.09 Other | | 0.05214 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1079182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079182 -515.34543 -515.34543 -258.84524 117.43731 -65.008912 -828.96412 -515.34543 0 1079200 -515.34749 -515.34749 -161.77619 -374.91505 29.030348 -139.44387 -515.34749 0 1079300 -515.34782 -515.34782 -5.1042758 -7.368923 -1.4030939 -6.5408106 -515.34782 0 1079400 -515.34783 -515.34783 -1.6490616 -1.3399546 -0.7904794 -2.8167509 -515.34783 0 1079500 -515.34783 -515.34783 -0.14921652 -0.2839529 -0.40000066 0.23630398 -515.34783 0 1079600 -515.34783 -515.34783 -0.021309836 -0.025669602 -0.022632651 -0.015627255 -515.34783 0 1079700 -515.34783 -515.34783 -9.6567683e-05 -0.00015377186 -0.00016306117 2.7129976e-05 -515.34783 0 1079800 -515.34783 -515.34783 -1.240729e-06 -2.5158315e-06 -2.4830844e-06 1.276729e-06 -515.34783 0 1079896 -515.34783 -515.34783 -1.1374928e-08 -1.2753526e-08 -3.0244101e-08 8.8728418e-09 -515.34783 0 Loop time of 0.730662 on 1 procs for 714 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.34542764 -515.347831758 -515.347831758 Force two-norm initial, final = 0.701609 2.8212e-11 Force max component initial, final = 0.656668 2.39529e-11 Final line search alpha, max atom move = 1 2.39529e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61936 | 0.61936 | 0.61936 | 0.0 | 84.77 Neigh | 0.029233 | 0.029233 | 0.029233 | 0.0 | 4.00 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 2.83 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.0606 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079896 -515.41411 -515.41411 -282.49713 187.61532 -72.469228 -962.63749 -515.41411 0 1079900 -515.41621 -515.41621 -51.101527 31.553514 483.45005 -668.30815 -515.41621 0 1080000 -515.41743 -515.41743 -14.000165 19.333339 -40.187877 -21.145957 -515.41743 0 1080100 -515.41745 -515.41745 0.11689441 3.7933327 -7.2203437 3.7776942 -515.41745 0 1080200 -515.41745 -515.41745 0.36177499 -0.60813716 -0.31466106 2.0081232 -515.41745 0 1080300 -515.41745 -515.41745 0.098778888 0.051282076 0.083728728 0.16132586 -515.41745 0 1080400 -515.41745 -515.41745 0.0001227171 0.0001259103 8.5495421e-05 0.00015674557 -515.41745 0 1080500 -515.41745 -515.41745 7.8693112e-08 -7.5137623e-07 1.9193365e-06 -9.3188094e-07 -515.41745 0 1080564 -515.41745 -515.41745 2.318365e-08 -4.6317441e-08 -8.7694894e-08 2.0356329e-07 -515.41745 0 Loop time of 0.684015 on 1 procs for 668 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.414106335 -515.417449151 -515.417449151 Force two-norm initial, final = 0.821969 1.8483e-10 Force max component initial, final = 0.76239 1.6123e-10 Final line search alpha, max atom move = 1 1.6123e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56757 | 0.56757 | 0.56757 | 0.0 | 82.98 Neigh | 0.040725 | 0.040725 | 0.040725 | 0.0 | 5.95 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 2.90 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.09 Other | | 0.05511 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 83 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080564 -515.49401 -515.49401 -366.02752 112.29836 -109.28063 -1101.1003 -515.49401 0 1080600 -515.4982 -515.4982 -16.446843 -83.669683 -38.793963 73.123117 -515.4982 0 1080700 -515.4985 -515.4985 -9.8418521 -2.8256734 -29.761733 3.06185 -515.4985 0 1080800 -515.49851 -515.49851 -1.0151517 -3.2853907 -0.72495715 0.96489271 -515.49851 0 1080900 -515.49851 -515.49851 -0.12250825 0.92886621 0.018242855 -1.3146338 -515.49851 0 1081000 -515.49851 -515.49851 -0.11799395 0.020775716 -0.25993867 -0.11481889 -515.49851 0 1081100 -515.49851 -515.49851 -0.19196835 -0.062618841 -0.32698568 -0.18630052 -515.49851 0 1081168 -515.49851 -515.49851 -0.14341206 -0.27954441 -0.10197548 -0.0487163 -515.49851 0 Loop time of 0.638081 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.494009987 -515.498513853 -515.498513853 Force two-norm initial, final = 0.931791 0.000241575 Force max component initial, final = 0.871835 0.000221253 Final line search alpha, max atom move = 1 0.000221253 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52726 | 0.52726 | 0.52726 | 0.0 | 82.63 Neigh | 0.039607 | 0.039607 | 0.039607 | 0.0 | 6.21 Comm | 0.018731 | 0.018731 | 0.018731 | 0.0 | 2.94 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.09 Other | | 0.05179 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1081168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081168 -515.58314 -515.58314 -345.12793 193.17885 -102.01418 -1126.5485 -515.58314 0 1081200 -515.58763 -515.58763 40.476449 5.4430887 -12.415145 128.4014 -515.58763 0 1081300 -515.58803 -515.58803 5.6050223 13.159006 0.18486169 3.4711991 -515.58803 0 1081400 -515.58803 -515.58803 1.1351255 0.60327823 1.9357977 0.86630051 -515.58803 0 1081480 -515.58803 -515.58803 -0.017414919 0.0080919258 -0.0063398801 -0.053996801 -515.58803 0 Loop time of 0.341235 on 1 procs for 312 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.583139377 -515.58802985 -515.58802985 Force two-norm initial, final = 0.962663 6.67286e-05 Force max component initial, final = 0.89171 4.27447e-05 Final line search alpha, max atom move = 1 4.27447e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2719 | 0.2719 | 0.2719 | 0.0 | 79.68 Neigh | 0.031667 | 0.031667 | 0.031667 | 0.0 | 9.28 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 3.07 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.08 Other | | 0.02686 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1081480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081480 -515.67501 -515.67501 -371.97112 208.59784 -90.620451 -1233.8907 -515.67501 0 1081500 -515.67949 -515.67949 97.85168 -101.1758 96.016782 298.71406 -515.67949 0 1081600 -515.68039 -515.68039 -3.3627738 -8.8959043 -34.00413 32.811713 -515.68039 0 1081700 -515.68044 -515.68044 -0.38312119 1.9658979 -2.0580304 -1.057231 -515.68044 0 1081800 -515.68044 -515.68044 1.3102788 0.96301748 0.88894439 2.0788744 -515.68044 0 1081900 -515.68044 -515.68044 -0.184967 -0.28499366 -0.14193797 -0.12796936 -515.68044 0 1082000 -515.68044 -515.68044 -0.010901926 -0.0092229998 0.020213096 -0.043695874 -515.68044 0 1082100 -515.68044 -515.68044 -9.5321664e-05 -0.00016162748 -0.00014090707 1.6569552e-05 -515.68044 0 1082200 -515.68044 -515.68044 -0.0014454649 -0.001982604 -0.001974202 -0.00037958866 -515.68044 0 1082300 -515.68044 -515.68044 2.510851e-07 3.3669541e-07 2.3653531e-07 1.8002458e-07 -515.68044 0 1082400 -515.68044 -515.68044 8.5676804e-09 1.1655892e-08 2.2275679e-08 -8.2285291e-09 -515.68044 0 1082419 -515.68044 -515.68044 -4.1504063e-09 -8.245305e-09 1.1913603e-09 -5.3972742e-09 -515.68044 0 Loop time of 0.950964 on 1 procs for 939 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675008572 -515.680442884 -515.680442884 Force two-norm initial, final = 1.04394 1.08983e-11 Force max component initial, final = 0.97639 6.52141e-12 Final line search alpha, max atom move = 1 6.52141e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78995 | 0.78995 | 0.78995 | 0.0 | 83.07 Neigh | 0.056884 | 0.056884 | 0.056884 | 0.0 | 5.98 Comm | 0.027533 | 0.027533 | 0.027533 | 0.0 | 2.90 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.09 Other | | 0.07555 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082419 -515.76385 -515.76385 -387.80069 175.18222 -109.49696 -1229.0873 -515.76385 0 1082500 -515.76853 -515.76853 24.299436 7.7487925 44.971692 20.177825 -515.76853 0 1082600 -515.76862 -515.76862 0.24694959 -1.437474 -0.5818353 2.7601581 -515.76862 0 1082700 -515.76862 -515.76862 0.46355806 1.226387 1.1576701 -0.99338288 -515.76862 0 1082800 -515.76862 -515.76862 0.70914378 -1.6664864 2.1264849 1.6674329 -515.76862 0 1082900 -515.76862 -515.76862 -0.0017897655 0.18891672 -0.34230113 0.14801511 -515.76862 0 1083000 -515.76862 -515.76862 0.01853832 0.27898794 0.061217328 -0.28459031 -515.76862 0 1083093 -515.76862 -515.76862 -0.01511215 0.050878543 0.062257549 -0.15847254 -515.76862 0 Loop time of 0.673379 on 1 procs for 674 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.763851825 -515.76862477 -515.76862477 Force two-norm initial, final = 1.03174 0.000155632 Force max component initial, final = 0.972271 0.000125377 Final line search alpha, max atom move = 1 0.000125377 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56801 | 0.56801 | 0.56801 | 0.0 | 84.35 Neigh | 0.031389 | 0.031389 | 0.031389 | 0.0 | 4.66 Comm | 0.019115 | 0.019115 | 0.019115 | 0.0 | 2.84 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.10 Other | | 0.0541 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1083093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083093 -515.83646 -515.83646 -347.83496 111.79242 -117.405 -1037.8923 -515.83646 0 1083100 -515.83857 -515.83857 -275.37853 -90.925121 -426.45692 -308.75355 -515.83857 0 1083200 -515.83963 -515.83963 -3.1955577 -3.6243685 -2.4364426 -3.525862 -515.83963 0 1083300 -515.83963 -515.83963 0.36443683 0.59274415 -0.86769273 1.3682591 -515.83963 0 1083400 -515.83963 -515.83963 0.72769527 1.0352185 -0.21508209 1.3629494 -515.83963 0 1083500 -515.83963 -515.83963 1.0078027 1.3156914 1.4820336 0.22568314 -515.83963 0 1083600 -515.83963 -515.83963 0.004688506 0.027316638 0.0051791354 -0.018430255 -515.83963 0 1083653 -515.83963 -515.83963 -0.0076222136 -0.018240335 0.047559446 -0.052185752 -515.83963 0 Loop time of 0.56276 on 1 procs for 560 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.836461389 -515.839634695 -515.839634695 Force two-norm initial, final = 0.866694 5.89063e-05 Force max component initial, final = 0.820791 4.12743e-05 Final line search alpha, max atom move = 1 4.12743e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47158 | 0.47158 | 0.47158 | 0.0 | 83.80 Neigh | 0.029212 | 0.029212 | 0.029212 | 0.0 | 5.19 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 2.86 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.09 Other | | 0.04521 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1083653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083653 -515.88035 -515.88035 -206.12809 70.86085 -72.65641 -616.58871 -515.88035 0 1083700 -515.88135 -515.88135 -88.170631 -111.7822 -191.00453 38.27483 -515.88135 0 1083800 -515.88141 -515.88141 -0.27748439 1.1248568 -0.72049846 -1.2368115 -515.88141 0 1083900 -515.88141 -515.88141 0.16421682 0.47924471 -0.98179174 0.99519749 -515.88141 0 1084000 -515.88141 -515.88141 0.16954756 0.27822932 0.067503133 0.16291023 -515.88141 0 1084100 -515.88141 -515.88141 0.000124167 0.0013741218 -0.0014643039 0.00046268307 -515.88141 0 1084200 -515.88141 -515.88141 0.0001098924 -0.0019410575 0.0020328516 0.00023788317 -515.88141 0 1084249 -515.88141 -515.88141 -9.7694683e-05 -0.00012813273 -7.2077631e-05 -9.2873691e-05 -515.88141 0 Loop time of 0.60775 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880347327 -515.881410276 -515.881410276 Force two-norm initial, final = 0.514495 1.3786e-07 Force max component initial, final = 0.487497 1.01283e-07 Final line search alpha, max atom move = 1 1.01283e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52503 | 0.52503 | 0.52503 | 0.0 | 86.39 Neigh | 0.013478 | 0.013478 | 0.013478 | 0.0 | 2.22 Comm | 0.016553 | 0.016553 | 0.016553 | 0.0 | 2.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.09 Other | | 0.052 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1084249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084249 -515.88607 -515.88607 -36.923309 3.9055993 -15.720024 -98.955502 -515.88607 0 1084300 -515.88608 -515.88608 5.3234992 9.0158133 4.7850811 2.1696033 -515.88608 0 1084400 -515.88608 -515.88608 0.65577034 0.82141915 0.19189332 0.95399855 -515.88608 0 1084500 -515.88608 -515.88608 -0.22492723 -0.30506654 -0.60434838 0.23463323 -515.88608 0 1084600 -515.88608 -515.88608 0.027057653 0.054069582 -0.016681534 0.043784911 -515.88608 0 1084643 -515.88608 -515.88608 -0.0044390184 -0.045993538 0.024871361 0.0078051219 -515.88608 0 Loop time of 0.38626 on 1 procs for 394 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886067424 -515.88608244 -515.88608244 Force two-norm initial, final = 0.0802758 4.86428e-05 Force max component initial, final = 0.0782272 3.6358e-05 Final line search alpha, max atom move = 1 3.6358e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34148 | 0.34148 | 0.34148 | 0.0 | 88.41 Neigh | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.20 Comm | 0.010284 | 0.010284 | 0.010284 | 0.0 | 2.66 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.10 Other | | 0.03327 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1084643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084643 -515.85186 -515.85186 139.06526 -72.996398 45.559721 444.63246 -515.85186 0 1084700 -515.85253 -515.85253 -1.9727994 -8.4978852 6.6151581 -4.0356711 -515.85253 0 1084800 -515.85255 -515.85255 -1.1454365 1.7668352 -3.9361973 -1.2669474 -515.85255 0 1084900 -515.85255 -515.85255 -0.86377507 -0.068970314 -1.2329277 -1.2894272 -515.85255 0 1085000 -515.85255 -515.85255 0.45043064 0.22025831 -0.045963299 1.1769969 -515.85255 0 1085100 -515.85255 -515.85255 0.00071334029 0.0019593807 0.00099416266 -0.00081352251 -515.85255 0 1085200 -515.85255 -515.85255 -1.737628e-05 7.2565364e-05 -6.0671214e-05 -6.4022988e-05 -515.85255 0 1085231 -515.85255 -515.85255 -3.8452307e-06 -1.8896482e-05 -2.4951376e-05 3.2312166e-05 -515.85255 0 Loop time of 0.563994 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851860187 -515.852546603 -515.852546603 Force two-norm initial, final = 0.380349 8.62699e-08 Force max component initial, final = 0.351487 2.55418e-08 Final line search alpha, max atom move = 1 2.55418e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48165 | 0.48165 | 0.48165 | 0.0 | 85.40 Neigh | 0.020814 | 0.020814 | 0.020814 | 0.0 | 3.69 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 2.76 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.09 Other | | 0.04533 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1085231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085231 -515.78409 -515.78409 296.6304 -140.04584 100.95034 928.9867 -515.78409 0 1085300 -515.78672 -515.78672 -3.7137677 2.5124544 -8.8261177 -4.8276398 -515.78672 0 1085400 -515.78677 -515.78677 0.28466111 -0.11226189 0.6221892 0.34405604 -515.78677 0 1085500 -515.78678 -515.78678 -0.86960516 -2.1147341 -0.013827399 -0.48025396 -515.78678 0 1085600 -515.78678 -515.78678 -0.0050957663 -0.06835561 -0.132642 0.18571031 -515.78678 0 1085700 -515.78678 -515.78678 1.0439376e-05 8.1513874e-05 6.7767223e-05 -0.00011796297 -515.78678 0 1085800 -515.78678 -515.78678 -1.4033986e-07 2.1621313e-06 -5.5016479e-06 2.918497e-06 -515.78678 0 1085871 -515.78678 -515.78678 -2.0738064e-08 -2.164556e-07 -1.2558764e-08 1.6680017e-07 -515.78678 0 Loop time of 0.641947 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 = -515.784090852 -515.786775625 -515.786775625 Force two-norm initial, final = 0.788431 2.25371e-10 Force max component initial, final = 0.734441 1.71183e-10 Final line search alpha, max atom move = 1 1.71183e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53961 | 0.53961 | 0.53961 | 0.0 | 84.06 Neigh | 0.031605 | 0.031605 | 0.031605 | 0.0 | 4.92 Comm | 0.018463 | 0.018463 | 0.018463 | 0.0 | 2.88 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.05157 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1085871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085871 -515.69438 -515.69438 415.38555 -182.69443 141.07907 1287.772 -515.69438 0 1085900 -515.69885 -515.69885 -22.817532 -17.317024 -63.643499 12.507926 -515.69885 0 1086000 -515.69929 -515.69929 -0.96010089 -5.1553977 1.2045682 1.0705269 -515.69929 0 1086100 -515.69929 -515.69929 0.7244947 1.2836015 -0.37513283 1.2650155 -515.69929 0 1086200 -515.69929 -515.69929 0.36466603 -0.028125005 0.82194055 0.30018255 -515.69929 0 1086300 -515.69929 -515.69929 -0.0047087151 -0.016428752 -0.00061599154 0.0029185984 -515.69929 0 1086400 -515.69929 -515.69929 -0.00041185772 7.1796446e-05 -0.00082723376 -0.00048013585 -515.69929 0 1086500 -515.69929 -515.69929 -3.7683375e-05 -0.00011767241 4.3156869e-05 -3.8534583e-05 -515.69929 0 1086600 -515.69929 -515.69929 5.1349766e-06 1.0569024e-05 3.9897218e-07 4.436934e-06 -515.69929 0 1086683 -515.69929 -515.69929 -5.2171249e-09 2.5798418e-09 -1.2235937e-08 -5.9952796e-09 -515.69929 0 Loop time of 0.808683 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 = -515.694383419 -515.699289422 -515.699289422 Force two-norm initial, final = 1.08923 1.26142e-11 Force max component initial, final = 1.01828 9.67743e-12 Final line search alpha, max atom move = 1 9.67743e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69226 | 0.69226 | 0.69226 | 0.0 | 85.60 Neigh | 0.027145 | 0.027145 | 0.027145 | 0.0 | 3.36 Comm | 0.022296 | 0.022296 | 0.022296 | 0.0 | 2.76 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.09 Other | | 0.06606 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1086683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086683 -515.59584 -515.59584 444.07748 -240.22146 105.84785 1466.6061 -515.59584 0 1086700 -515.60108 -515.60108 -18.631928 153.53476 -198.95366 -10.476883 -515.60108 0 1086800 -515.60197 -515.60197 5.8486673 23.909334 20.209133 -26.572464 -515.60197 0 1086900 -515.60201 -515.60201 1.4079363 0.86415113 2.7175922 0.64206552 -515.60201 0 1087000 -515.60201 -515.60201 -2.4927181 1.4194596 -5.8620537 -3.0355603 -515.60201 0 1087100 -515.60201 -515.60201 -0.040401967 -0.0090104943 -0.0513475 -0.060847906 -515.60201 0 1087200 -515.60201 -515.60201 0.0017288892 -0.0024968839 0.0046062204 0.0030773311 -515.60201 0 1087300 -515.60201 -515.60201 0.0018800612 0.0015871792 0.0029416445 0.0011113598 -515.60201 0 1087400 -515.60201 -515.60201 6.0631504e-05 -0.00019467803 -0.00014556655 0.00052213909 -515.60201 0 1087447 -515.60201 -515.60201 -4.9218431e-06 -3.4993697e-06 -6.3589819e-06 -4.9071778e-06 -515.60201 0 Loop time of 0.809934 on 1 procs for 764 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.595837754 -515.602007569 -515.602007569 Force two-norm initial, final = 1.2384 1.14541e-08 Force max component initial, final = 1.16001 5.03095e-09 Final line search alpha, max atom move = 1 5.03095e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65455 | 0.65455 | 0.65455 | 0.0 | 80.82 Neigh | 0.064961 | 0.064961 | 0.064961 | 0.0 | 8.02 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 3.00 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.09 Other | | 0.06524 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 154 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 : 1087447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087447 -515.49902 -515.49902 471.25722 -210.62069 110.98366 1513.4087 -515.49902 0 1087500 -515.50539 -515.50539 -8.7938394 -27.941046 1.9498063 -0.39027863 -515.50539 0 1087600 -515.50559 -515.50559 1.285166 1.3913777 0.32364118 2.1404791 -515.50559 0 1087700 -515.50559 -515.50559 -1.3464217 -1.7415719 -0.29885053 -1.9988426 -515.50559 0 1087800 -515.50559 -515.50559 1.1674124 3.8239727 -0.00027513858 -0.32146027 -515.50559 0 1087900 -515.50559 -515.50559 0.24445289 -0.24125 0.37938549 0.59522317 -515.50559 0 1088000 -515.50559 -515.50559 0.027379576 0.090084003 -0.022561899 0.014616626 -515.50559 0 1088100 -515.50559 -515.50559 0.15317381 0.16021164 0.07333315 0.22597665 -515.50559 0 1088139 -515.50559 -515.50559 -0.035690315 -0.040511742 -0.015134939 -0.051424263 -515.50559 0 Loop time of 0.703766 on 1 procs for 692 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.499018513 -515.505593438 -515.505593438 Force two-norm initial, final = 1.27303 5.8525e-05 Force max component initial, final = 1.19739 4.06817e-05 Final line search alpha, max atom move = 1 4.06817e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59256 | 0.59256 | 0.59256 | 0.0 | 84.20 Neigh | 0.033605 | 0.033605 | 0.033605 | 0.0 | 4.78 Comm | 0.019996 | 0.019996 | 0.019996 | 0.0 | 2.84 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.10 Other | | 0.05676 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1088139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088139 -515.41151 -515.41151 483.04244 -138.69304 119.0657 1468.7547 -515.41151 0 1088200 -515.41751 -515.41751 39.302211 28.022474 27.62474 62.259419 -515.41751 0 1088300 -515.41766 -515.41766 1.9367255 1.1197958 2.6721259 2.0182548 -515.41766 0 1088400 -515.41766 -515.41766 -0.69294966 -0.55943972 -0.11000066 -1.4094086 -515.41766 0 1088500 -515.41766 -515.41766 0.051260468 -0.17137549 0.066198572 0.25895832 -515.41766 0 1088600 -515.41766 -515.41766 0.10046745 0.17199751 0.087891286 0.041513561 -515.41766 0 1088700 -515.41766 -515.41766 0.021067805 -0.019864413 0.0058283245 0.077239502 -515.41766 0 1088705 -515.41766 -515.41766 -0.03367657 -0.024895668 -0.090370078 0.014236034 -515.41766 0 Loop time of 0.67362 on 1 procs for 566 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 = -515.411512327 -515.417661646 -515.417661646 Force two-norm initial, final = 1.22877 7.55898e-05 Force max component initial, final = 1.16246 7.15488e-05 Final line search alpha, max atom move = 1 7.15488e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58225 | 0.58225 | 0.58225 | 0.0 | 86.44 Neigh | 0.030704 | 0.030704 | 0.030704 | 0.0 | 4.56 Comm | 0.015919 | 0.015919 | 0.015919 | 0.0 | 2.36 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.07 Other | | 0.04413 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1088705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088705 -515.33748 -515.33748 410.52717 -171.28182 90.714126 1312.1492 -515.33748 0 1088800 -515.34231 -515.34231 -7.461075 -5.002829 -11.306721 -6.0736753 -515.34231 0 1088900 -515.34232 -515.34232 -1.2921072 -1.4420443 0.33063192 -2.7649092 -515.34232 0 1089000 -515.34232 -515.34232 0.31244797 1.7232352 -0.78968449 0.0037932446 -515.34232 0 1089100 -515.34232 -515.34232 0.1434812 0.074164675 0.18689205 0.16938689 -515.34232 0 1089200 -515.34232 -515.34232 0.017088836 -0.013516501 0.024085346 0.040697663 -515.34232 0 1089300 -515.34232 -515.34232 0.051685392 -0.023294905 0.034308807 0.14404227 -515.34232 0 1089345 -515.34232 -515.34232 -0.025344336 -0.0083051184 -0.032295571 -0.035432319 -515.34232 0 Loop time of 1.23881 on 1 procs for 640 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 = -515.337478471 -515.342320806 -515.342320806 Force two-norm initial, final = 1.09881 4.13415e-05 Force max component initial, final = 1.03889 2.8051e-05 Final line search alpha, max atom move = 1 2.8051e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97641 | 0.97641 | 0.97641 | 0.0 | 78.82 Neigh | 0.081908 | 0.081908 | 0.081908 | 0.0 | 6.61 Comm | 0.036991 | 0.036991 | 0.036991 | 0.0 | 2.99 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.1426 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1089345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089345 -515.27679 -515.27679 338.87468 -130.63827 65.500465 1081.7618 -515.27679 0 1089400 -515.27995 -515.27995 -11.312269 -4.6132955 -44.170484 14.846972 -515.27995 0 1089500 -515.28004 -515.28004 -2.7820184 -6.7100406 -0.072966655 -1.5630479 -515.28004 0 1089600 -515.28004 -515.28004 0.91228223 1.2501729 1.9313256 -0.44465176 -515.28004 0 1089700 -515.28004 -515.28004 0.014450303 0.051337875 -0.021109717 0.01312275 -515.28004 0 1089800 -515.28004 -515.28004 0.025463335 0.053998454 -0.023115066 0.045506616 -515.28004 0 1089900 -515.28004 -515.28004 0.16293158 0.035363817 0.20759988 0.24583105 -515.28004 0 1089957 -515.28004 -515.28004 -0.066873257 -0.050202021 -0.15204012 0.001622375 -515.28004 0 Loop time of 0.730593 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 = -515.276787023 -515.280041864 -515.280041864 Force two-norm initial, final = 0.905149 0.000128996 Force max component initial, final = 0.856754 0.000120446 Final line search alpha, max atom move = 1 0.000120446 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60059 | 0.60059 | 0.60059 | 0.0 | 82.21 Neigh | 0.042632 | 0.042632 | 0.042632 | 0.0 | 5.84 Comm | 0.021992 | 0.021992 | 0.021992 | 0.0 | 3.01 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.09 Other | | 0.06459 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1089957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089957 -515.22963 -515.22963 265.37932 -54.618478 40.15855 810.59789 -515.22963 0 1090000 -515.23152 -515.23152 33.923036 56.232482 119.10043 -73.563809 -515.23152 0 1090100 -515.23161 -515.23161 0.81780883 1.1071744 0.66018889 0.68606324 -515.23161 0 1090200 -515.23161 -515.23161 0.3913266 -0.27084455 1.1577104 0.28711398 -515.23161 0 1090300 -515.23161 -515.23161 0.040117224 0.088018502 -0.077843057 0.11017623 -515.23161 0 1090374 -515.23161 -515.23161 -0.0022396846 -0.0044076055 0.003347864 -0.0056593125 -515.23161 0 Loop time of 0.671992 on 1 procs for 417 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 = -515.229630553 -515.231606741 -515.231606741 Force two-norm initial, final = 0.677565 9.35097e-06 Force max component initial, final = 0.642154 4.48316e-06 Final line search alpha, max atom move = 1 4.48316e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54051 | 0.54051 | 0.54051 | 0.0 | 80.43 Neigh | 0.041203 | 0.041203 | 0.041203 | 0.0 | 6.13 Comm | 0.031888 | 0.031888 | 0.031888 | 0.0 | 4.75 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.08 Other | | 0.05778 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1090374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090374 -515.19712 -515.19712 210.1391 35.63388 22.929677 571.85374 -515.19712 0 1090400 -515.19805 -515.19805 20.270452 10.64007 17.7033 32.467987 -515.19805 0 1090500 -515.19816 -515.19816 -0.36811616 -0.95260721 0.57427002 -0.7260113 -515.19816 0 1090600 -515.19816 -515.19816 0.83944148 -0.23151026 0.94325753 1.8065772 -515.19816 0 1090700 -515.19816 -515.19816 -0.13033554 0.068569008 0.23724354 -0.69681918 -515.19816 0 1090800 -515.19816 -515.19816 -0.1133531 -0.04672686 -0.17451881 -0.11881363 -515.19816 0 1090900 -515.19816 -515.19816 -0.031579264 -0.042190018 -0.013038282 -0.039509491 -515.19816 0 1091000 -515.19816 -515.19816 -0.002584311 -0.0081200586 0.0031634057 -0.0027962803 -515.19816 0 1091012 -515.19816 -515.19816 -0.002750868 -0.003866465 -0.0013302793 -0.0030558599 -515.19816 0 Loop time of 0.921753 on 1 procs for 638 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 = -515.197120145 -515.198155992 -515.198155992 Force two-norm initial, final = 0.478993 6.19611e-06 Force max component initial, final = 0.453116 3.0641e-06 Final line search alpha, max atom move = 1 3.0641e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77366 | 0.77366 | 0.77366 | 0.0 | 83.93 Neigh | 0.031122 | 0.031122 | 0.031122 | 0.0 | 3.38 Comm | 0.022493 | 0.022493 | 0.022493 | 0.0 | 2.44 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.08 Other | | 0.09357 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1091012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091012 -515.17938 -515.17938 104.42987 -7.9014493 7.258512 313.93256 -515.17938 0 1091100 -515.17971 -515.17971 13.622489 6.5737373 29.19128 5.1024496 -515.17971 0 1091200 -515.17971 -515.17971 0.70932221 1.678276 0.90240022 -0.45270961 -515.17971 0 1091300 -515.17971 -515.17971 0.017895023 0.086484023 -0.0034523776 -0.029346575 -515.17971 0 1091400 -515.17971 -515.17971 0.0013516398 -0.0021848316 -0.0026836698 0.0089234209 -515.17971 0 1091500 -515.17971 -515.17971 8.5557612e-06 1.9370198e-05 1.9202205e-05 -1.2905119e-05 -515.17971 0 1091597 -515.17971 -515.17971 2.6108337e-08 7.6610888e-08 2.935626e-09 -1.2215038e-09 -515.17971 0 Loop time of 0.690978 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.179383774 -515.179707395 -515.179707395 Force two-norm initial, final = 0.263033 6.30475e-11 Force max component initial, final = 0.24879 6.0719e-11 Final line search alpha, max atom move = 1 6.0719e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58718 | 0.58718 | 0.58718 | 0.0 | 84.98 Neigh | 0.019938 | 0.019938 | 0.019938 | 0.0 | 2.89 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 2.86 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.10 Other | | 0.06329 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1091597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091597 -515.17405 -515.17405 19.533995 -14.43806 -6.454606 79.494651 -515.17405 0 1091600 -515.17406 -515.17406 11.508205 -35.415689 -56.186908 126.12721 -515.17406 0 1091700 -515.17408 -515.17408 -0.049695186 -0.75638482 0.39301489 0.21428437 -515.17408 0 1091800 -515.17408 -515.17408 0.043803977 0.035747413 -0.014149396 0.10981391 -515.17408 0 1091900 -515.17408 -515.17408 0.0035697313 0.0078704405 0.00097600633 0.0018627471 -515.17408 0 1091929 -515.17408 -515.17408 -0.0034517146 -0.0034444193 -0.00062726919 -0.0062834553 -515.17408 0 Loop time of 0.398319 on 1 procs for 332 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 = -515.174054156 -515.174077333 -515.174077333 Force two-norm initial, final = 0.0682519 5.83029e-06 Force max component initial, final = 0.0630045 4.97999e-06 Final line search alpha, max atom move = 1 4.97999e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34718 | 0.34718 | 0.34718 | 0.0 | 87.16 Neigh | 0.0065837 | 0.0065837 | 0.0065837 | 0.0 | 1.65 Comm | 0.010504 | 0.010504 | 0.010504 | 0.0 | 2.64 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.11 Other | | 0.03354 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1091929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091929 -515.18111 -515.18111 -37.395934 39.035072 -18.529547 -132.69333 -515.18111 0 1092000 -515.18117 -515.18117 2.026782 3.0954392 1.5510605 1.4338464 -515.18117 0 1092100 -515.18117 -515.18117 -0.20000464 -0.036711931 -0.16390695 -0.39939502 -515.18117 0 1092200 -515.18117 -515.18117 -0.44499548 -0.46981842 -0.64569703 -0.21947098 -515.18117 0 1092242 -515.18117 -515.18117 0.048211694 0.025802143 0.036696711 0.082136229 -515.18117 0 Loop time of 0.400862 on 1 procs for 313 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 = -515.181113957 -515.181168138 -515.181168138 Force two-norm initial, final = 0.115511 7.83648e-05 Force max component initial, final = 0.10517 6.50999e-05 Final line search alpha, max atom move = 1 6.50999e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33624 | 0.33624 | 0.33624 | 0.0 | 83.88 Neigh | 0.0085068 | 0.0085068 | 0.0085068 | 0.0 | 2.12 Comm | 0.010587 | 0.010587 | 0.010587 | 0.0 | 2.64 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.10 Other | | 0.04508 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1092242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092242 -515.2009 -515.2009 -129.54421 6.7860311 -31.717444 -363.70123 -515.2009 0 1092300 -515.20132 -515.20132 -0.69224783 1.9771631 -7.5226342 3.4687276 -515.20132 0 1092400 -515.20133 -515.20133 0.40365926 0.81186443 -0.055949346 0.4550627 -515.20133 0 1092500 -515.20133 -515.20133 0.19661444 0.14397043 0.52601994 -0.080147056 -515.20133 0 1092600 -515.20133 -515.20133 -0.26419016 -0.22402047 -0.26746824 -0.30108177 -515.20133 0 1092700 -515.20133 -515.20133 -0.0049764922 -0.0024428052 -0.0084212085 -0.0040654628 -515.20133 0 1092800 -515.20133 -515.20133 -0.00018577111 -0.0004007361 -0.00074209303 0.00058551581 -515.20133 0 1092894 -515.20133 -515.20133 -9.4697782e-06 -7.8967298e-06 -9.8249004e-06 -1.0687704e-05 -515.20133 0 Loop time of 0.766345 on 1 procs for 652 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.2008986 -515.201329878 -515.201329878 Force two-norm initial, final = 0.304427 1.31394e-08 Force max component initial, final = 0.288252 8.47059e-09 Final line search alpha, max atom move = 1 8.47059e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65478 | 0.65478 | 0.65478 | 0.0 | 85.44 Neigh | 0.019759 | 0.019759 | 0.019759 | 0.0 | 2.58 Comm | 0.021832 | 0.021832 | 0.021832 | 0.0 | 2.85 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.10 Other | | 0.0691 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1092894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092894 -515.2357 -515.2357 -212.15285 -10.717023 -43.022973 -582.71855 -515.2357 0 1092900 -515.23647 -515.23647 23.453539 16.020003 22.125987 32.214628 -515.23647 0 1093000 -515.23683 -515.23683 3.1059173 6.7428652 -2.9235307 5.4984173 -515.23683 0 1093100 -515.23684 -515.23684 0.21378511 -0.18059008 0.72656072 0.095384685 -515.23684 0 1093200 -515.23684 -515.23684 0.053135739 -0.043034346 0.01829894 0.18414262 -515.23684 0 1093300 -515.23684 -515.23684 -0.123276 -0.093490288 -0.041995758 -0.23434195 -515.23684 0 1093313 -515.23684 -515.23684 0.007292771 0.011879383 0.014997898 -0.0049989685 -515.23684 0 Loop time of 0.579209 on 1 procs for 419 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 = -515.23569942 -515.236837251 -515.236837251 Force two-norm initial, final = 0.487841 1.93548e-05 Force max component initial, final = 0.461785 1.18832e-05 Final line search alpha, max atom move = 1 1.18832e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49071 | 0.49071 | 0.49071 | 0.0 | 84.72 Neigh | 0.029187 | 0.029187 | 0.029187 | 0.0 | 5.04 Comm | 0.015197 | 0.015197 | 0.015197 | 0.0 | 2.62 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.08 Other | | 0.04355 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1093313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093313 -515.28535 -515.28535 -244.06026 75.296631 -51.182601 -756.2948 -515.28535 0 1093400 -515.28732 -515.28732 2.4261987 6.3999799 1.6121388 -0.73352253 -515.28732 0 1093500 -515.28732 -515.28732 0.6480628 0.22430914 2.0976733 -0.37779401 -515.28732 0 1093600 -515.28732 -515.28732 -0.14101919 0.10792424 -0.78451279 0.25353098 -515.28732 0 1093700 -515.28732 -515.28732 -0.0071631447 -0.075630988 0.043464468 0.010677086 -515.28732 0 1093794 -515.28732 -515.28732 -0.0018594796 -0.0081375917 -0.0082146496 0.010773802 -515.28732 0 Loop time of 0.501025 on 1 procs for 481 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.285353641 -515.287322363 -515.287322363 Force two-norm initial, final = 0.636347 1.30195e-05 Force max component initial, final = 0.599234 8.53669e-06 Final line search alpha, max atom move = 1 8.53669e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42098 | 0.42098 | 0.42098 | 0.0 | 84.02 Neigh | 0.023878 | 0.023878 | 0.023878 | 0.0 | 4.77 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 2.85 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.09 Other | | 0.04133 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093794 -515.34861 -515.34861 -272.5086 149.54554 -57.712125 -909.35922 -515.34861 0 1093800 -515.35061 -515.35061 -81.179875 -28.190507 -121.77246 -93.576664 -515.35061 0 1093900 -515.35153 -515.35153 -1.0618831 -3.5010963 2.2209485 -1.9055016 -515.35153 0 1094000 -515.35153 -515.35153 -1.3583554 -2.3966251 -2.377271 0.69883004 -515.35153 0 1094100 -515.35153 -515.35153 0.045458419 0.11657097 0.10832308 -0.08851879 -515.35153 0 1094200 -515.35153 -515.35153 -0.0075524931 -0.0083800103 -0.007426833 -0.0068506361 -515.35153 0 1094300 -515.35153 -515.35153 -1.3687971e-05 -1.2455071e-05 -1.3268141e-05 -1.5340701e-05 -515.35153 0 1094393 -515.35153 -515.35153 7.2374769e-08 1.1118206e-07 2.1779905e-08 8.4162345e-08 -515.35153 0 Loop time of 0.603031 on 1 procs for 599 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.348606779 -515.351534841 -515.351534841 Force two-norm initial, final = 0.771599 1.90968e-10 Force max component initial, final = 0.720361 8.8047e-11 Final line search alpha, max atom move = 1 8.8047e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51276 | 0.51276 | 0.51276 | 0.0 | 85.03 Neigh | 0.023059 | 0.023059 | 0.023059 | 0.0 | 3.82 Comm | 0.016915 | 0.016915 | 0.016915 | 0.0 | 2.80 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.10 Other | | 0.04956 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1094393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094393 -515.42372 -515.42372 -311.11987 178.06886 -69.655059 -1041.7734 -515.42372 0 1094400 -515.42645 -515.42645 -0.81693271 -91.19729 -31.792903 120.5394 -515.42645 0 1094500 -515.42768 -515.42768 -2.9485326 -1.5173239 -0.8087133 -6.5195607 -515.42768 0 1094600 -515.4277 -515.4277 0.14191576 -0.75869919 0.30967535 0.87477113 -515.4277 0 1094700 -515.4277 -515.4277 -0.47156849 -1.6469021 0.37942885 -0.14723217 -515.4277 0 1094800 -515.4277 -515.4277 -0.011602633 -0.0064476667 -0.016092004 -0.012268228 -515.4277 0 1094900 -515.4277 -515.4277 -1.22645e-05 -1.1510004e-05 -1.189316e-05 -1.3390335e-05 -515.4277 0 1095000 -515.4277 -515.4277 -1.616012e-08 1.3618809e-08 -4.4538152e-08 -1.7561016e-08 -515.4277 0 1095036 -515.4277 -515.4277 1.3726814e-09 3.9017154e-09 8.409338e-10 -6.2460504e-10 -515.4277 0 Loop time of 0.653067 on 1 procs for 643 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.423718447 -515.427698825 -515.427698825 Force two-norm initial, final = 0.886057 6.10602e-12 Force max component initial, final = 0.825059 3.08892e-12 Final line search alpha, max atom move = 1 3.08892e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54241 | 0.54241 | 0.54241 | 0.0 | 83.06 Neigh | 0.036972 | 0.036972 | 0.036972 | 0.0 | 5.66 Comm | 0.019102 | 0.019102 | 0.019102 | 0.0 | 2.92 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.09 Other | | 0.05384 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1095036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095036 -515.51002 -515.51002 -364.50841 145.08359 -91.590453 -1147.0184 -515.51002 0 1095100 -515.51484 -515.51484 -38.926681 -47.92173 -21.914509 -46.943803 -515.51484 0 1095200 -515.51498 -515.51498 -0.94446863 -1.5523256 3.5270756 -4.8081559 -515.51498 0 1095300 -515.51498 -515.51498 -1.2001682 -1.4190872 -1.2657136 -0.91570386 -515.51498 0 1095400 -515.51498 -515.51498 -1.43384 -0.28069878 -2.4874907 -1.5333306 -515.51498 0 1095500 -515.51498 -515.51498 -0.013097012 -0.041694292 0.0051834335 -0.0027801763 -515.51498 0 1095600 -515.51498 -515.51498 -0.048158462 -0.18992204 0.071855683 -0.026409025 -515.51498 0 1095640 -515.51498 -515.51498 -0.052259851 0.0054548121 -0.029177928 -0.13305644 -515.51498 0 Loop time of 0.6282 on 1 procs for 604 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.510022615 -515.514981357 -515.514981357 Force two-norm initial, final = 0.972206 0.000109635 Force max component initial, final = 0.908159 0.000105356 Final line search alpha, max atom move = 1 0.000105356 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51999 | 0.51999 | 0.51999 | 0.0 | 82.77 Neigh | 0.03677 | 0.03677 | 0.03677 | 0.0 | 5.85 Comm | 0.018531 | 0.018531 | 0.018531 | 0.0 | 2.95 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.10 Other | | 0.05218 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1095640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095640 -515.60361 -515.60361 -336.31314 215.23682 -78.404064 -1145.7722 -515.60361 0 1095700 -515.60869 -515.60869 -18.444417 -17.540388 10.690712 -48.483576 -515.60869 0 1095800 -515.60891 -515.60891 2.0651033 -5.9541119 6.0222125 6.1272093 -515.60891 0 1095900 -515.60892 -515.60892 -0.52873968 -1.2581259 -4.4629194 4.1348263 -515.60892 0 1096000 -515.60892 -515.60892 0.23204542 -0.73645281 -0.8533644 2.2859535 -515.60892 0 1096100 -515.60892 -515.60892 -0.010099817 0.037458027 -0.20106869 0.13331121 -515.60892 0 1096200 -515.60892 -515.60892 0.0011616781 -0.0011329816 0.0043795931 0.00023842279 -515.60892 0 1096300 -515.60892 -515.60892 0.0022110947 0.0073624773 0.0041913108 -0.004920504 -515.60892 0 1096342 -515.60892 -515.60892 -0.00027992512 -0.0002684176 -0.00028582262 -0.00028553513 -515.60892 0 Loop time of 0.700394 on 1 procs for 702 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.603610407 -515.608916094 -515.608916094 Force two-norm initial, final = 0.981004 4.97421e-07 Force max component initial, final = 0.906889 2.26167e-07 Final line search alpha, max atom move = 1 2.26167e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57277 | 0.57277 | 0.57277 | 0.0 | 81.78 Neigh | 0.049176 | 0.049176 | 0.049176 | 0.0 | 7.02 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 3.07 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.09 Other | | 0.0562 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096342 -515.69862 -515.69862 -433.35817 156.92349 -102.65604 -1354.342 -515.69862 0 1096400 -515.70433 -515.70433 -48.562578 -6.9489899 -39.957871 -98.780872 -515.70433 0 1096500 -515.70451 -515.70451 0.1929153 -9.3051457 3.7792567 6.104635 -515.70451 0 1096600 -515.70451 -515.70451 -0.33412512 1.6445161 -2.4695332 -0.17735824 -515.70451 0 1096700 -515.70451 -515.70451 1.5709719 2.3259379 -1.5644984 3.9514761 -515.70451 0 1096800 -515.70451 -515.70451 -0.0039115043 -0.031053306 -0.007710727 0.02702952 -515.70451 0 1096849 -515.70451 -515.70451 0.0033195728 0.004028258 0.003499737 0.0024307234 -515.70451 0 Loop time of 0.498236 on 1 procs for 507 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698618148 -515.704511488 -515.704511488 Force two-norm initial, final = 1.13279 5.49536e-06 Force max component initial, final = 1.07164 3.18579e-06 Final line search alpha, max atom move = 1 3.18579e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40069 | 0.40069 | 0.40069 | 0.0 | 80.42 Neigh | 0.043015 | 0.043015 | 0.043015 | 0.0 | 8.63 Comm | 0.01537 | 0.01537 | 0.01537 | 0.0 | 3.08 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.09 Other | | 0.03865 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096849 -515.7864 -515.7864 -420.45134 112.79074 -117.51052 -1256.6342 -515.7864 0 1096900 -515.79098 -515.79098 -31.977983 -82.524458 -0.76961555 -12.639876 -515.79098 0 1097000 -515.7912 -515.7912 1.9398894 2.7827965 -1.7203283 4.7571998 -515.7912 0 1097100 -515.7912 -515.7912 -0.64952941 -0.82752667 -2.2972903 1.1762288 -515.7912 0 1097200 -515.7912 -515.7912 0.14402072 0.089433379 0.059062177 0.28356661 -515.7912 0 1097300 -515.7912 -515.7912 -0.000420549 0.0036585818 0.003122371 -0.0080425998 -515.7912 0 1097400 -515.7912 -515.7912 -0.00012061252 -5.9254929e-05 -9.1992832e-05 -0.00021058981 -515.7912 0 1097449 -515.7912 -515.7912 2.1270456e-06 1.2445307e-05 -7.9461774e-06 1.8820073e-06 -515.7912 0 Loop time of 0.611155 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.786400627 -515.791203496 -515.791203496 Force two-norm initial, final = 1.04729 1.31089e-08 Force max component initial, final = 0.993988 9.83958e-09 Final line search alpha, max atom move = 1 9.83958e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50179 | 0.50179 | 0.50179 | 0.0 | 82.10 Neigh | 0.040545 | 0.040545 | 0.040545 | 0.0 | 6.63 Comm | 0.018404 | 0.018404 | 0.018404 | 0.0 | 3.01 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.04976 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1097449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097449 -515.85356 -515.85356 -314.32639 81.879138 -79.98656 -944.87176 -515.85356 0 1097500 -515.85606 -515.85606 -5.7904544 -6.8921836 5.1137023 -15.592882 -515.85606 0 1097600 -515.85617 -515.85617 2.2980792 -3.0665856 6.3067263 3.6540969 -515.85617 0 1097700 -515.85618 -515.85618 -1.1372489 -0.91129759 -1.9048309 -0.59561808 -515.85618 0 1097800 -515.85618 -515.85618 -0.11573136 0.2600466 -0.53375152 -0.073489161 -515.85618 0 1097900 -515.85618 -515.85618 0.018457796 0.062693711 0.023724139 -0.031044461 -515.85618 0 1098000 -515.85618 -515.85618 0.00099993419 0.0036484672 -0.0014518279 0.00080316322 -515.85618 0 1098100 -515.85618 -515.85618 3.1537066e-05 0.00011722483 -4.7295454e-05 2.4681819e-05 -515.85618 0 1098199 -515.85618 -515.85618 7.2276032e-08 -3.573244e-09 9.7783046e-08 1.2261829e-07 -515.85618 0 Loop time of 0.76042 on 1 procs for 750 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853556536 -515.856177369 -515.856177369 Force two-norm initial, final = 0.785883 2.22768e-10 Force max component initial, final = 0.747163 9.69712e-11 Final line search alpha, max atom move = 1 9.69712e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64305 | 0.64305 | 0.64305 | 0.0 | 84.57 Neigh | 0.029737 | 0.029737 | 0.029737 | 0.0 | 3.91 Comm | 0.021994 | 0.021994 | 0.021994 | 0.0 | 2.89 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.06478 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1098199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098199 -515.88792 -515.88792 -162.35119 26.939276 -28.186482 -485.80636 -515.88792 0 1098200 -515.88795 -515.88795 99.292269 152.55631 126.96398 18.356519 -515.88795 0 1098300 -515.88856 -515.88856 -15.90743 -23.047747 -12.348307 -12.326237 -515.88856 0 1098400 -515.88856 -515.88856 -0.61202717 0.26181377 -1.1180182 -0.97987713 -515.88856 0 1098500 -515.88856 -515.88856 -0.44584468 -0.71496848 -0.53705706 -0.085508515 -515.88856 0 1098600 -515.88856 -515.88856 0.0027821388 0.029393592 -0.019774569 -0.0012726063 -515.88856 0 1098700 -515.88856 -515.88856 -0.0001296996 -0.0003450461 -0.0010332392 0.00098918646 -515.88856 0 1098800 -515.88856 -515.88856 7.0619171e-06 -1.4405684e-05 -8.9054527e-05 0.00012464596 -515.88856 0 1098900 -515.88856 -515.88856 3.7990553e-07 5.4058467e-07 2.965109e-07 3.0262102e-07 -515.88856 0 1098938 -515.88856 -515.88856 -3.2078694e-08 -3.1161544e-08 -1.5269221e-07 8.7617674e-08 -515.88856 0 Loop time of 0.726289 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887920542 -515.888562355 -515.888562355 Force two-norm initial, final = 0.401181 1.81973e-10 Force max component initial, final = 0.384073 1.20705e-10 Final line search alpha, max atom move = 1 1.20705e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61615 | 0.61615 | 0.61615 | 0.0 | 84.84 Neigh | 0.024297 | 0.024297 | 0.024297 | 0.0 | 3.35 Comm | 0.020907 | 0.020907 | 0.020907 | 0.0 | 2.88 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.09 Other | | 0.0641 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1098938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098938 -515.88251 -515.88251 11.427237 -47.126814 32.422831 48.985692 -515.88251 0 1099000 -515.88253 -515.88253 -2.3323083 -4.2336462 0.82622552 -3.5895041 -515.88253 0 1099100 -515.88253 -515.88253 -0.020055417 0.44976347 -0.25845049 -0.25147923 -515.88253 0 1099142 -515.88253 -515.88253 -0.02047404 0.020812 -0.030825197 -0.051408922 -515.88253 0 Loop time of 0.203361 on 1 procs for 204 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882506187 -515.882528444 -515.882528444 Force two-norm initial, final = 0.0648904 7.44017e-05 Force max component initial, final = 0.0387235 4.06387e-05 Final line search alpha, max atom move = 1 4.06387e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17752 | 0.17752 | 0.17752 | 0.0 | 87.29 Neigh | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.89 Comm | 0.0056996 | 0.0056996 | 0.0056996 | 0.0 | 2.80 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.10 Other | | 0.01811 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1099142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099142 -515.83837 -515.83837 183.57992 -121.89647 92.29893 580.33731 -515.83837 0 1099200 -515.83945 -515.83945 5.9073231 24.8474 -14.873959 7.7485281 -515.83945 0 1099300 -515.83948 -515.83948 0.094922833 1.7933173 0.44161455 -1.9501634 -515.83948 0 1099400 -515.83948 -515.83948 -1.1919216 -0.87646032 -2.012949 -0.6863554 -515.83948 0 1099500 -515.83948 -515.83948 0.28273098 0.27090578 0.30321115 0.27407601 -515.83948 0 1099600 -515.83948 -515.83948 -0.058722707 -0.16226262 -0.13471783 0.12081232 -515.83948 0 1099639 -515.83948 -515.83948 0.00020557162 -0.00014929528 -0.00011902727 0.0008850374 -515.83948 0 Loop time of 0.48454 on 1 procs for 497 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.838369673 -515.839483025 -515.839483025 Force two-norm initial, final = 0.501468 9.47907e-07 Force max component initial, final = 0.458764 6.99586e-07 Final line search alpha, max atom move = 1 6.99586e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41562 | 0.41562 | 0.41562 | 0.0 | 85.78 Neigh | 0.013517 | 0.013517 | 0.013517 | 0.0 | 2.79 Comm | 0.01366 | 0.01366 | 0.01366 | 0.0 | 2.82 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.10 Other | | 0.04116 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1099639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099639 -515.76409 -515.76409 330.026 -178.34763 142.00374 1026.4219 -515.76409 0 1099700 -515.76726 -515.76726 -60.313408 -37.259829 -84.255969 -59.424427 -515.76726 0 1099800 -515.76731 -515.76731 -0.096864511 -0.21411073 -0.8621559 0.7856731 -515.76731 0 1099900 -515.76731 -515.76731 -0.24433637 -0.21021986 0.12960723 -0.65239647 -515.76731 0 1100000 -515.76731 -515.76731 0.012351932 0.051227301 0.041604152 -0.055775655 -515.76731 0 1100085 -515.76731 -515.76731 0.00015335351 0.00087147945 -0.0003775499 -3.3869033e-05 -515.76731 0 Loop time of 0.431598 on 1 procs for 446 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.76409488 -515.767308026 -515.767308026 Force two-norm initial, final = 0.87581 2.04648e-06 Force max component initial, final = 0.811494 6.89255e-07 Final line search alpha, max atom move = 1 6.89255e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36323 | 0.36323 | 0.36323 | 0.0 | 84.16 Neigh | 0.020671 | 0.020671 | 0.020671 | 0.0 | 4.79 Comm | 0.0124 | 0.0124 | 0.0124 | 0.0 | 2.87 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.11 Other | | 0.03476 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1100085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100085 -515.67259 -515.67259 387.96059 -256.59722 114.99504 1305.484 -515.67259 0 1100100 -515.67683 -515.67683 67.42003 83.728456 83.724593 34.807042 -515.67683 0 1100200 -515.67757 -515.67757 11.460308 5.9865185 14.811512 13.582894 -515.67757 0 1100300 -515.67758 -515.67758 -3.9474106 -1.2420671 -4.7590358 -5.8411287 -515.67758 0 1100400 -515.67758 -515.67758 -0.14699534 -0.17119058 -0.18226297 -0.087532478 -515.67758 0 1100500 -515.67758 -515.67758 0.074764347 0.21418858 -0.11810927 0.12821373 -515.67758 0 1100544 -515.67758 -515.67758 0.0014819761 0.017558835 -0.0054987356 -0.0076141707 -515.67758 0 Loop time of 0.497141 on 1 procs for 459 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672591398 -515.67758269 -515.67758269 Force two-norm initial, final = 1.11035 1.7329e-05 Force max component initial, final = 1.03234 1.38913e-05 Final line search alpha, max atom move = 1 1.38913e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39647 | 0.39647 | 0.39647 | 0.0 | 79.75 Neigh | 0.045951 | 0.045951 | 0.045951 | 0.0 | 9.24 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 3.04 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.09 Other | | 0.039 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1100544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100544 -515.57611 -515.57611 448.30409 -245.05918 127.37782 1462.5936 -515.57611 0 1100600 -515.58206 -515.58206 33.982955 90.827124 -24.874994 35.996735 -515.58206 0 1100700 -515.58217 -515.58217 5.8972162 2.9105203 8.9259612 5.8551671 -515.58217 0 1100800 -515.58217 -515.58217 1.4138028 1.2339513 2.5062107 0.5012464 -515.58217 0 1100900 -515.58217 -515.58217 0.0034015908 -0.049336646 0.066098956 -0.0065575382 -515.58217 0 1100984 -515.58217 -515.58217 -0.00018998722 0.0049391361 -0.0061492952 0.00064019739 -515.58217 0 Loop time of 0.45741 on 1 procs for 440 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 = -515.576111839 -515.582168822 -515.582168822 Force two-norm initial, final = 1.23616 1.04809e-05 Force max component initial, final = 1.15688 4.86526e-06 Final line search alpha, max atom move = 1 4.86526e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37999 | 0.37999 | 0.37999 | 0.0 | 83.08 Neigh | 0.027191 | 0.027191 | 0.027191 | 0.0 | 5.94 Comm | 0.013113 | 0.013113 | 0.013113 | 0.0 | 2.87 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.09 Other | | 0.03661 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1100984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100984 -515.63834 -515.63834 -329.43854 -92.181811 43.178762 -939.31256 -515.63834 0 1101000 -515.64056 -515.64056 14.08795 -30.728582 56.160526 16.831905 -515.64056 0 1101100 -515.6409 -515.6409 7.262796 13.524179 13.812551 -5.5483418 -515.6409 0 1101200 -515.6409 -515.6409 0.21807759 2.4698858 -1.7285839 -0.087069159 -515.6409 0 1101300 -515.6409 -515.6409 0.91803504 0.7409437 -0.34217895 2.3553404 -515.6409 0 1101400 -515.6409 -515.6409 0.052834563 0.083589508 -0.039714398 0.11462858 -515.6409 0 1101500 -515.6409 -515.6409 3.7641932e-05 0.00024500636 -7.4252667e-05 -5.7827895e-05 -515.6409 0 1101600 -515.6409 -515.6409 1.4251473e-06 2.9130531e-06 2.756326e-06 -1.3939372e-06 -515.6409 0 1101698 -515.6409 -515.6409 4.0865443e-09 5.7149288e-09 4.4623171e-09 2.0823872e-09 -515.6409 0 Loop time of 0.695843 on 1 procs for 714 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638342112 -515.640904124 -515.640904124 Force two-norm initial, final = 0.780982 1.06469e-11 Force max component initial, final = 0.743206 4.52072e-12 Final line search alpha, max atom move = 1 4.52072e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58668 | 0.58668 | 0.58668 | 0.0 | 84.31 Neigh | 0.032458 | 0.032458 | 0.032458 | 0.0 | 4.66 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 2.85 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.09 Other | | 0.05616 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1101698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101698 -515.54588 -515.54588 460.03253 -216.37575 174.66559 1421.8078 -515.54588 0 1101700 -515.54627 -515.54627 66.480263 224.35652 172.49521 -197.41094 -515.54627 0 1101800 -515.55144 -515.55144 -2.1753011 -39.921166 50.3919 -16.996637 -515.55144 0 1101900 -515.55149 -515.55149 0.8429424 -0.16204684 2.2019414 0.48893266 -515.55149 0 1102000 -515.55149 -515.55149 0.11321742 0.30166093 -0.81756359 0.85555492 -515.55149 0 1102100 -515.55149 -515.55149 -0.2490667 -0.31392179 0.076085435 -0.50936375 -515.55149 0 1102200 -515.55149 -515.55149 -0.038386848 -0.030110139 -0.07455794 -0.010492465 -515.55149 0 1102245 -515.55149 -515.55149 0.038673188 0.072181836 0.011370736 0.032466993 -515.55149 0 Loop time of 0.598524 on 1 procs for 547 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 = -515.54587595 -515.551493771 -515.551493771 Force two-norm initial, final = 1.20167 6.3356e-05 Force max component initial, final = 1.1247 5.71245e-05 Final line search alpha, max atom move = 1 5.71245e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48223 | 0.48223 | 0.48223 | 0.0 | 80.57 Neigh | 0.053643 | 0.053643 | 0.053643 | 0.0 | 8.96 Comm | 0.016557 | 0.016557 | 0.016557 | 0.0 | 2.77 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.08 Other | | 0.04548 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1102245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102245 -515.465 -515.465 474.90003 -131.52523 171.79893 1384.4264 -515.465 0 1102300 -515.47008 -515.47008 60.588646 97.246304 39.613411 44.906223 -515.47008 0 1102400 -515.47021 -515.47021 10.48114 5.16017 9.3067029 16.976549 -515.47021 0 1102500 -515.47021 -515.47021 -1.3360325 -3.1671783 2.6163617 -3.457281 -515.47021 0 1102600 -515.47021 -515.47021 0.055878606 0.228486 -0.092401184 0.031551003 -515.47021 0 1102700 -515.47021 -515.47021 -0.0048734522 -0.020402328 -0.0026848395 0.0084668109 -515.47021 0 1102800 -515.47021 -515.47021 -0.00018962758 -0.00040465175 0.00028449705 -0.00044872803 -515.47021 0 1102811 -515.47021 -515.47021 9.795847e-05 7.418962e-05 6.9309846e-05 0.00015037594 -515.47021 0 Loop time of 0.566329 on 1 procs for 566 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.464996529 -515.470214569 -515.470214569 Force two-norm initial, final = 1.16092 3.63681e-07 Force max component initial, final = 1.09548 1.18982e-07 Final line search alpha, max atom move = 1 1.18982e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46898 | 0.46898 | 0.46898 | 0.0 | 82.81 Neigh | 0.034606 | 0.034606 | 0.034606 | 0.0 | 6.11 Comm | 0.016638 | 0.016638 | 0.016638 | 0.0 | 2.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.09 Other | | 0.04549 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1102811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102811 -515.39729 -515.39729 401.7477 -154.57405 133.79767 1226.0195 -515.39729 0 1102900 -515.4013 -515.4013 -2.2996759 1.0054466 -3.0987304 -4.8057438 -515.4013 0 1103000 -515.40131 -515.40131 2.4386319 2.8366482 3.5543423 0.92490514 -515.40131 0 1103100 -515.40131 -515.40131 3.664253 4.8842863 4.2801561 1.8283167 -515.40131 0 1103200 -515.40131 -515.40131 2.4177133 4.3060107 -2.9216679 5.8687971 -515.40131 0 1103300 -515.40131 -515.40131 -0.22556391 -0.3279026 -0.22354816 -0.12524097 -515.40131 0 1103400 -515.40131 -515.40131 -0.00070313072 -0.0065528992 -0.0010595824 0.0055030894 -515.40131 0 1103432 -515.40131 -515.40131 -0.00062290188 0.00041456356 -0.002074151 -0.00020911819 -515.40131 0 Loop time of 0.602311 on 1 procs for 621 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.397285852 -515.401312361 -515.401312361 Force two-norm initial, final = 1.02764 1.82728e-06 Force max component initial, final = 0.970457 1.64225e-06 Final line search alpha, max atom move = 1 1.64225e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51454 | 0.51454 | 0.51454 | 0.0 | 85.43 Neigh | 0.019963 | 0.019963 | 0.019963 | 0.0 | 3.31 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 2.81 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.10 Other | | 0.05017 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1103432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103432 -515.34283 -515.34283 347.21724 -105.34906 106.47403 1040.5267 -515.34283 0 1103500 -515.34567 -515.34567 16.170194 6.9873543 43.785049 -2.2618205 -515.34567 0 1103600 -515.34571 -515.34571 -1.4328683 -1.2147314 -1.6834993 -1.4003741 -515.34571 0 1103700 -515.34571 -515.34571 -2.0790973 -2.1994795 -3.1329366 -0.90487565 -515.34571 0 1103800 -515.34571 -515.34571 0.12312354 1.5249598 0.44981201 -1.6054012 -515.34571 0 1103900 -515.34571 -515.34571 0.084157133 0.2860364 -0.0085108942 -0.025054108 -515.34571 0 1104000 -515.34571 -515.34571 0.050454935 0.077631445 0.12758975 -0.053856391 -515.34571 0 1104100 -515.34571 -515.34571 0.017629424 -0.0056963704 0.011924606 0.046660036 -515.34571 0 1104200 -515.34571 -515.34571 3.2181101e-05 5.5537471e-05 5.3830058e-05 -1.2824226e-05 -515.34571 0 1104206 -515.34571 -515.34571 0.00059276226 0.00063722728 0.00047494223 0.00066611728 -515.34571 0 Loop time of 1.08287 on 1 procs for 774 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 = -515.342827755 -515.345714205 -515.345714205 Force two-norm initial, final = 0.867563 9.18387e-07 Force max component initial, final = 0.823869 5.27391e-07 Final line search alpha, max atom move = 1 5.27391e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90305 | 0.90305 | 0.90305 | 0.0 | 83.39 Neigh | 0.046226 | 0.046226 | 0.046226 | 0.0 | 4.27 Comm | 0.03718 | 0.03718 | 0.03718 | 0.0 | 3.43 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.07 Other | | 0.09552 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104206 -515.30335 -515.30335 279.4499 -15.872955 74.31974 779.9029 -515.30335 0 1104300 -515.30498 -515.30498 -10.552873 -8.2653559 -26.977235 3.5839724 -515.30498 0 1104400 -515.30499 -515.30499 0.055157807 0.36002382 -0.32879326 0.13424286 -515.30499 0 1104500 -515.30499 -515.30499 -0.10893324 -0.32652306 -0.20827441 0.20799776 -515.30499 0 1104600 -515.30499 -515.30499 0.0018146268 0.0059219171 -0.0013865344 0.00090849764 -515.30499 0 1104700 -515.30499 -515.30499 6.9035965e-05 0.00027675114 0.00014996436 -0.00021960761 -515.30499 0 1104800 -515.30499 -515.30499 2.7183668e-08 8.5558254e-08 2.1230198e-07 -2.1630923e-07 -515.30499 0 1104826 -515.30499 -515.30499 4.6967876e-08 7.0014348e-08 2.6963433e-08 4.3925848e-08 -515.30499 0 Loop time of 0.65506 on 1 procs for 620 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.303346719 -515.304987101 -515.304987101 Force two-norm initial, final = 0.647824 1.05741e-10 Force max component initial, final = 0.617674 5.54623e-11 Final line search alpha, max atom move = 1 5.54623e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55303 | 0.55303 | 0.55303 | 0.0 | 84.42 Neigh | 0.025719 | 0.025719 | 0.025719 | 0.0 | 3.93 Comm | 0.018737 | 0.018737 | 0.018737 | 0.0 | 2.86 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.09 Other | | 0.05684 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104826 -515.27875 -515.27875 187.2941 51.298239 36.646725 473.93734 -515.27875 0 1104900 -515.27943 -515.27943 7.404535 3.9176372 11.274108 7.0218598 -515.27943 0 1105000 -515.27944 -515.27944 0.21543398 0.30747661 0.12076908 0.21805626 -515.27944 0 1105100 -515.27944 -515.27944 0.24028431 0.17866991 0.47178738 0.070395638 -515.27944 0 1105200 -515.27944 -515.27944 0.054846932 0.18174801 -0.25503771 0.2378305 -515.27944 0 1105300 -515.27944 -515.27944 -0.0083048899 -0.011180404 -0.0073276625 -0.0064066028 -515.27944 0 1105387 -515.27944 -515.27944 0.00018505349 0.00012431314 0.00015818359 0.00027266375 -515.27944 0 Loop time of 0.993442 on 1 procs for 561 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 = -515.278748858 -515.279435256 -515.279435256 Force two-norm initial, final = 0.397928 3.62386e-07 Force max component initial, final = 0.375429 2.15991e-07 Final line search alpha, max atom move = 1 2.15991e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81877 | 0.81877 | 0.81877 | 0.0 | 82.42 Neigh | 0.044979 | 0.044979 | 0.044979 | 0.0 | 4.53 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 1.82 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.06 Other | | 0.1109 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1105387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105387 -515.2674 -515.2674 47.440153 -44.291157 5.8438001 180.76782 -515.2674 0 1105400 -515.26749 -515.26749 7.5402596 46.818303 -39.284697 15.087173 -515.26749 0 1105500 -515.26751 -515.26751 -1.0130139 0.49782442 -0.45121788 -3.0856482 -515.26751 0 1105600 -515.26751 -515.26751 0.72685292 -0.5027209 1.8734079 0.80987173 -515.26751 0 1105700 -515.26751 -515.26751 0.31488828 0.22915186 0.1552042 0.56030878 -515.26751 0 1105800 -515.26751 -515.26751 0.21443041 0.15272407 0.12800069 0.36256648 -515.26751 0 1105844 -515.26751 -515.26751 0.010270234 -0.001609031 -0.010755383 0.043175116 -515.26751 0 Loop time of 0.650527 on 1 procs for 457 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 = -515.267400273 -515.267514519 -515.267514519 Force two-norm initial, final = 0.156054 4.57665e-05 Force max component initial, final = 0.143215 3.42054e-05 Final line search alpha, max atom move = 1 3.42054e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56803 | 0.56803 | 0.56803 | 0.0 | 87.32 Neigh | 0.016533 | 0.016533 | 0.016533 | 0.0 | 2.54 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 2.40 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.08 Other | | 0.04972 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1105844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105844 -515.26831 -515.26831 -10.7621 12.917875 -13.851544 -31.35263 -515.26831 0 1105900 -515.26831 -515.26831 -0.73195806 2.4582328 -2.059361 -2.5947461 -515.26831 0 1106000 -515.26831 -515.26831 0.16527364 0.29120037 0.17991946 0.024701094 -515.26831 0 1106100 -515.26831 -515.26831 -0.049713677 -0.013834319 -0.10206543 -0.033241281 -515.26831 0 1106143 -515.26831 -515.26831 0.015850439 -0.034592377 0.04662993 0.035513764 -515.26831 0 Loop time of 0.364359 on 1 procs for 299 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 = -515.268307784 -515.268310041 -515.268310041 Force two-norm initial, final = 0.0296405 5.60238e-05 Force max component initial, final = 0.0248405 3.69445e-05 Final line search alpha, max atom move = 1 3.69445e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30859 | 0.30859 | 0.30859 | 0.0 | 84.69 Neigh | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 0.61 Comm | 0.0093424 | 0.0093424 | 0.0093424 | 0.0 | 2.56 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.10 Other | | 0.04378 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1106143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106143 -515.28165 -515.28165 -67.307066 69.267725 -32.866958 -238.32197 -515.28165 0 1106200 -515.28183 -515.28183 1.9066273 2.9770459 0.7874874 1.9553486 -515.28183 0 1106300 -515.28183 -515.28183 2.5332663 1.0142923 2.1210405 4.464466 -515.28183 0 1106400 -515.28183 -515.28183 -0.38193558 -1.9229778 0.66400589 0.11316519 -515.28183 0 1106500 -515.28183 -515.28183 1.3632514 2.5760456 0.5475838 0.9661247 -515.28183 0 1106600 -515.28183 -515.28183 -0.0061667466 -0.030920649 0.0098313973 0.0025890119 -515.28183 0 1106700 -515.28183 -515.28183 -6.408923e-05 6.2184838e-05 -0.00019801944 -5.6433085e-05 -515.28183 0 1106800 -515.28183 -515.28183 -6.387655e-06 1.8286884e-06 -6.6267624e-06 -1.4364891e-05 -515.28183 0 1106818 -515.28183 -515.28183 -7.7009461e-07 -4.8854623e-06 2.0979287e-06 4.7724984e-07 -515.28183 0 Loop time of 0.908759 on 1 procs for 675 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 = -515.281647336 -515.281829968 -515.281829968 Force two-norm initial, final = 0.207695 4.99196e-09 Force max component initial, final = 0.188819 3.87035e-09 Final line search alpha, max atom move = 1 3.87035e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76726 | 0.76726 | 0.76726 | 0.0 | 84.43 Neigh | 0.046279 | 0.046279 | 0.046279 | 0.0 | 5.09 Comm | 0.022357 | 0.022357 | 0.022357 | 0.0 | 2.46 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.08 Other | | 0.07196 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1106818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106818 -515.30879 -515.30879 -198.05463 -50.022042 -55.635001 -488.50686 -515.30879 0 1106900 -515.30957 -515.30957 -15.641214 -6.7020702 -14.52086 -25.700711 -515.30957 0 1107000 -515.30958 -515.30958 0.45823805 2.3133878 -1.6102429 0.67156923 -515.30958 0 1107100 -515.30958 -515.30958 -0.18866293 0.35451939 -0.77524417 -0.14526402 -515.30958 0 1107200 -515.30958 -515.30958 -0.0030827746 -0.0062299309 -0.005545154 0.0025267609 -515.30958 0 1107300 -515.30958 -515.30958 -0.00010495772 -0.00012242858 9.2991681e-06 -0.00020174375 -515.30958 0 1107400 -515.30958 -515.30958 -4.0886968e-07 -9.9060623e-07 -7.8535987e-08 -1.5746681e-07 -515.30958 0 1107408 -515.30958 -515.30958 -4.9427319e-09 -6.3372216e-08 -2.5696575e-08 7.4240596e-08 -515.30958 0 Loop time of 0.789865 on 1 procs for 590 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 = -515.308789024 -515.30958149 -515.30958149 Force two-norm initial, final = 0.412021 1.06179e-10 Force max component initial, final = 0.387015 5.8816e-11 Final line search alpha, max atom move = 1 5.8816e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64639 | 0.64639 | 0.64639 | 0.0 | 81.84 Neigh | 0.045294 | 0.045294 | 0.045294 | 0.0 | 5.73 Comm | 0.021151 | 0.021151 | 0.021151 | 0.0 | 2.68 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.08 Other | | 0.07626 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1107408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107408 -515.35097 -515.35097 -229.81253 45.43595 -71.21693 -663.65662 -515.35097 0 1107500 -515.35247 -515.35247 6.4658214 3.084003 9.862504 6.4509572 -515.35247 0 1107600 -515.35248 -515.35248 -0.78918382 -0.42232969 -0.64598924 -1.2992325 -515.35248 0 1107700 -515.35248 -515.35248 -0.95426493 0.23473097 -1.3624211 -1.7351047 -515.35248 0 1107800 -515.35248 -515.35248 0.061913449 0.036921842 0.070667514 0.078150992 -515.35248 0 1107900 -515.35248 -515.35248 0.013483259 0.05748129 0.0076364571 -0.024667969 -515.35248 0 1108000 -515.35248 -515.35248 0.00038296423 -0.00021262608 0.0010558458 0.00030567293 -515.35248 0 1108100 -515.35248 -515.35248 9.9824169e-06 -1.1852987e-05 4.0182219e-05 1.6180194e-06 -515.35248 0 1108200 -515.35248 -515.35248 -5.7814015e-08 -6.5511586e-08 6.2390012e-08 -1.7032047e-07 -515.35248 0 1108242 -515.35248 -515.35248 5.9607197e-09 4.4907034e-09 5.3513341e-09 8.0401216e-09 -515.35248 0 Loop time of 1.02219 on 1 procs for 834 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 = -515.350974691 -515.352481281 -515.352481281 Force two-norm initial, final = 0.55877 1.47261e-11 Force max component initial, final = 0.525695 6.36887e-12 Final line search alpha, max atom move = 1 6.36887e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87211 | 0.87211 | 0.87211 | 0.0 | 85.32 Neigh | 0.030358 | 0.030358 | 0.030358 | 0.0 | 2.97 Comm | 0.028435 | 0.028435 | 0.028435 | 0.0 | 2.78 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.10 Other | | 0.09004 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1108242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108242 -515.4068 -515.4068 -258.51732 128.74449 -85.715999 -818.58044 -515.4068 0 1108300 -515.40909 -515.40909 -44.047583 -76.615324 -60.011193 4.4837675 -515.40909 0 1108400 -515.40916 -515.40916 -2.2411964 -2.3948476 1.4815555 -5.810297 -515.40916 0 1108500 -515.40916 -515.40916 0.47751287 0.066169791 0.41441972 0.9519491 -515.40916 0 1108600 -515.40916 -515.40916 0.012881155 0.006407518 0.020506957 0.011728989 -515.40916 0 1108638 -515.40916 -515.40916 -0.0015281113 -0.0021536055 -0.0012058678 -0.0012248607 -515.40916 0 Loop time of 0.486195 on 1 procs for 396 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.406799924 -515.409160417 -515.409160417 Force two-norm initial, final = 0.69599 3.14945e-06 Force max component initial, final = 0.648291 1.70511e-06 Final line search alpha, max atom move = 1 1.70511e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39364 | 0.39364 | 0.39364 | 0.0 | 80.96 Neigh | 0.033888 | 0.033888 | 0.033888 | 0.0 | 6.97 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 3.10 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.09 Other | | 0.04306 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1108638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108638 -515.47443 -515.47443 -302.05474 157.71313 -107.82388 -956.05348 -515.47443 0 1108700 -515.47768 -515.47768 8.5896428 10.987157 1.3211829 13.460589 -515.47768 0 1108800 -515.47776 -515.47776 1.1533574 0.43452209 2.0429879 0.98256218 -515.47776 0 1108900 -515.47776 -515.47776 1.0200284 0.86934399 1.1478498 1.0428914 -515.47776 0 1109000 -515.47776 -515.47776 1.1505731 2.764911 -0.1434348 0.83024323 -515.47776 0 1109100 -515.47776 -515.47776 0.56310821 1.4329408 0.6556991 -0.39931532 -515.47776 0 1109151 -515.47776 -515.47776 -0.197677 -0.075995049 -0.15953575 -0.35750019 -515.47776 0 Loop time of 0.647406 on 1 procs for 513 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.474429319 -515.477757428 -515.477757428 Force two-norm initial, final = 0.81535 0.000321781 Force max component initial, final = 0.757001 0.000283085 Final line search alpha, max atom move = 1 0.000283085 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52973 | 0.52973 | 0.52973 | 0.0 | 81.82 Neigh | 0.038887 | 0.038887 | 0.038887 | 0.0 | 6.01 Comm | 0.01974 | 0.01974 | 0.01974 | 0.0 | 3.05 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.09 Other | | 0.05832 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1109151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109151 -515.55312 -515.55312 -353.27162 137.79324 -136.00134 -1061.6067 -515.55312 0 1109200 -515.55717 -515.55717 -10.962714 -34.152164 31.226925 -29.962905 -515.55717 0 1109300 -515.55734 -515.55734 7.6064195 4.2321724 15.396612 3.1904743 -515.55734 0 1109400 -515.55734 -515.55734 0.18310163 -0.020484321 0.14901322 0.42077597 -515.55734 0 1109500 -515.55734 -515.55734 -0.01889515 -0.029506555 -0.0093935607 -0.017785334 -515.55734 0 1109600 -515.55734 -515.55734 -3.628425e-08 3.051026e-07 3.0073244e-07 -7.1468779e-07 -515.55734 0 1109700 -515.55734 -515.55734 -3.2190724e-08 -1.2873244e-08 -2.959203e-08 -5.4106897e-08 -515.55734 0 1109752 -515.55734 -515.55734 2.9829173e-08 4.5495329e-08 3.0207316e-08 1.3784872e-08 -515.55734 0 Loop time of 0.945299 on 1 procs for 601 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 = -515.553123766 -515.557339044 -515.557339044 Force two-norm initial, final = 0.904107 4.48729e-11 Force max component initial, final = 0.840363 3.6e-11 Final line search alpha, max atom move = 1 3.6e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82485 | 0.82485 | 0.82485 | 0.0 | 87.26 Neigh | 0.032288 | 0.032288 | 0.032288 | 0.0 | 3.42 Comm | 0.021599 | 0.021599 | 0.021599 | 0.0 | 2.28 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.08 Other | | 0.06571 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1109752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109752 -515.63871 -515.63871 -326.1058 217.44749 -133.45038 -1062.3145 -515.63871 0 1109800 -515.64289 -515.64289 -97.336998 -167.80295 -85.357592 -38.850448 -515.64289 0 1109900 -515.64311 -515.64311 0.11029214 -2.0371495 1.6963668 0.67165912 -515.64311 0 1110000 -515.64311 -515.64311 0.31636923 0.71422901 1.3235795 -1.0887008 -515.64311 0 1110100 -515.64311 -515.64311 -0.056457441 -0.058932025 -0.15463553 0.044195235 -515.64311 0 1110200 -515.64311 -515.64311 -0.0013615419 -0.003592726 0.0094453941 -0.0099372939 -515.64311 0 1110300 -515.64311 -515.64311 -7.0239499e-05 0.00018473858 -3.9924601e-05 -0.00035553247 -515.64311 0 1110342 -515.64311 -515.64311 -3.1560098e-06 -3.3321019e-06 -3.9804477e-06 -2.1554798e-06 -515.64311 0 Loop time of 0.898624 on 1 procs for 590 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 = -515.638709285 -515.643107237 -515.643107237 Force two-norm initial, final = 0.916519 1.38837e-08 Force max component initial, final = 0.840678 3.14928e-09 Final line search alpha, max atom move = 1 3.14928e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75678 | 0.75678 | 0.75678 | 0.0 | 84.22 Neigh | 0.050302 | 0.050302 | 0.050302 | 0.0 | 5.60 Comm | 0.021621 | 0.021621 | 0.021621 | 0.0 | 2.41 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.07 Other | | 0.06914 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1110342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110342 -515.72426 -515.72426 -347.52008 228.77403 -126.84234 -1144.4919 -515.72426 0 1110400 -515.72888 -515.72888 -55.497123 -94.849676 85.639807 -157.2815 -515.72888 0 1110500 -515.72899 -515.72899 1.2540368 1.3957195 1.1481358 1.2182551 -515.72899 0 1110600 -515.72899 -515.72899 -1.1065585 -2.5287223 0.64115999 -1.4321133 -515.72899 0 1110700 -515.72899 -515.72899 -0.5701509 -0.68418851 -0.47766864 -0.54859554 -515.72899 0 1110800 -515.72899 -515.72899 -0.020002074 -0.090696611 0.010638399 0.020051989 -515.72899 0 1110858 -515.72899 -515.72899 -0.027247259 0.16671558 -0.17750619 -0.070951168 -515.72899 0 Loop time of 0.891791 on 1 procs for 516 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 = -515.724262304 -515.728991105 -515.728991105 Force two-norm initial, final = 0.975912 0.000223709 Force max component initial, final = 0.905465 0.000140397 Final line search alpha, max atom move = 1 0.000140397 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75007 | 0.75007 | 0.75007 | 0.0 | 84.11 Neigh | 0.054599 | 0.054599 | 0.054599 | 0.0 | 6.12 Comm | 0.040348 | 0.040348 | 0.040348 | 0.0 | 4.52 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.06 Other | | 0.04613 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1110858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110858 -515.80329 -515.80329 -305.17557 240.17264 -107.26738 -1048.432 -515.80329 0 1110900 -515.80657 -515.80657 35.177088 37.161209 35.494668 32.875386 -515.80657 0 1111000 -515.80682 -515.80682 3.1576916 1.7644141 -2.3810238 10.089684 -515.80682 0 1111100 -515.80682 -515.80682 0.79254837 0.68473639 0.48458568 1.208323 -515.80682 0 1111200 -515.80682 -515.80682 -0.031010764 -0.026373774 -0.1842746 0.11761608 -515.80682 0 1111300 -515.80682 -515.80682 -0.0020416502 0.002657544 -0.0044346776 -0.0043478169 -515.80682 0 1111400 -515.80682 -515.80682 -4.1568619e-06 -2.0570668e-06 -4.3835513e-06 -6.0299677e-06 -515.80682 0 1111457 -515.80682 -515.80682 2.8198543e-08 2.4431571e-08 3.5047349e-08 2.5116708e-08 -515.80682 0 Loop time of 0.709247 on 1 procs for 599 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 = -515.80329349 -515.806823749 -515.806823749 Force two-norm initial, final = 0.894247 5.22404e-11 Force max component initial, final = 0.829215 2.77144e-11 Final line search alpha, max atom move = 1 2.77144e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61158 | 0.61158 | 0.61158 | 0.0 | 86.23 Neigh | 0.024244 | 0.024244 | 0.024244 | 0.0 | 3.42 Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 2.57 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.09 Other | | 0.05443 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1111457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111457 -515.86218 -515.86218 -266.04735 159.90012 -126.41959 -831.62259 -515.86218 0 1111500 -515.86407 -515.86407 -1.501665 -17.434071 15.787741 -2.8586646 -515.86407 0 1111600 -515.86417 -515.86417 5.6469492 -8.6758125 11.766687 13.849973 -515.86417 0 1111700 -515.86417 -515.86417 0.83277943 2.1123773 1.2942192 -0.9082582 -515.86417 0 1111800 -515.86417 -515.86417 0.52215279 0.38767002 0.41763039 0.76115796 -515.86417 0 1111900 -515.86417 -515.86417 0.5915253 0.38565355 0.50832909 0.88059325 -515.86417 0 1111937 -515.86417 -515.86417 -0.01786355 -0.019375537 -0.015501711 -0.018713403 -515.86417 0 Loop time of 0.540956 on 1 procs for 480 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862181817 -515.864172747 -515.864172747 Force two-norm initial, final = 0.704397 2.45973e-05 Force max component initial, final = 0.657587 1.53156e-05 Final line search alpha, max atom move = 1 1.53156e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44427 | 0.44427 | 0.44427 | 0.0 | 82.13 Neigh | 0.034433 | 0.034433 | 0.034433 | 0.0 | 6.37 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 2.99 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.09 Other | | 0.04546 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1111937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111937 -515.88884 -515.88884 -130.58185 93.793455 -103.67201 -381.86701 -515.88884 0 1112000 -515.88921 -515.88921 -5.9030144 -18.59376 3.6882108 -2.8034943 -515.88921 0 1112100 -515.88922 -515.88922 -0.23752971 0.5529602 0.42994261 -1.6954919 -515.88922 0 1112200 -515.88922 -515.88922 0.0047675839 0.020541762 -0.0085281356 0.0022891253 -515.88922 0 1112300 -515.88922 -515.88922 0.028766789 0.024182258 -0.0033814539 0.065499562 -515.88922 0 1112400 -515.88922 -515.88922 -1.2992475e-06 5.9727381e-06 9.6309841e-05 -0.00010618032 -515.88922 0 1112500 -515.88922 -515.88922 -1.198188e-08 2.3283167e-07 6.7354988e-08 -3.361323e-07 -515.88922 0 Loop time of 1.03998 on 1 procs for 563 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 = -515.888844621 -515.889218974 -515.889218974 Force two-norm initial, final = 0.331844 4.16212e-10 Force max component initial, final = 0.301898 2.65752e-10 Final line search alpha, max atom move = 1 2.65752e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90298 | 0.90298 | 0.90298 | 0.0 | 86.83 Neigh | 0.020072 | 0.020072 | 0.020072 | 0.0 | 1.93 Comm | 0.040009 | 0.040009 | 0.040009 | 0.0 | 3.85 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.06 Other | | 0.07611 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1112500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112500 -515.87599 -515.87599 44.669088 24.660423 -45.921018 155.26786 -515.87599 0 1112600 -515.87611 -515.87611 2.6621296 1.3727636 2.8801004 3.7335248 -515.87611 0 1112700 -515.87611 -515.87611 0.01209946 -0.063268753 0.010941386 0.088625749 -515.87611 0 1112800 -515.87611 -515.87611 -0.0035545219 -0.0031795488 -0.0045765283 -0.0029074887 -515.87611 0 1112900 -515.87611 -515.87611 8.6251728e-06 1.2939494e-05 4.6683764e-06 8.267648e-06 -515.87611 0 1113000 -515.87611 -515.87611 6.3373843e-09 7.0115949e-09 9.5426771e-09 2.4578809e-09 -515.87611 0 1113022 -515.87611 -515.87611 2.8191356e-08 3.0808314e-08 9.8480075e-09 4.3917746e-08 -515.87611 0 Loop time of 0.70845 on 1 procs for 522 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 = -515.875992306 -515.876108749 -515.876108749 Force two-norm initial, final = 0.141007 4.48686e-11 Force max component initial, final = 0.122742 3.4717e-11 Final line search alpha, max atom move = 1 3.4717e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58047 | 0.58047 | 0.58047 | 0.0 | 81.94 Neigh | 0.041739 | 0.041739 | 0.041739 | 0.0 | 5.89 Comm | 0.016187 | 0.016187 | 0.016187 | 0.0 | 2.28 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.08 Other | | 0.06935 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1113022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113022 -515.82472 -515.82472 218.11471 -52.36248 15.700762 691.00586 -515.82472 0 1113100 -515.82627 -515.82627 29.359845 91.577909 6.3204147 -9.8187898 -515.82627 0 1113200 -515.82628 -515.82628 0.16343393 0.41670698 -0.46885301 0.54244781 -515.82628 0 1113300 -515.82628 -515.82628 0.39320399 0.36510746 1.2073853 -0.39288081 -515.82628 0 1113400 -515.82628 -515.82628 -0.1117987 -0.093249083 -0.077990462 -0.16415656 -515.82628 0 1113500 -515.82628 -515.82628 -0.014668005 -0.0055481994 -0.033890692 -0.0045651238 -515.82628 0 1113525 -515.82628 -515.82628 0.0037707126 0.002715105 0.0041458784 0.0044511543 -515.82628 0 Loop time of 0.607725 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82471546 -515.826284526 -515.826284526 Force two-norm initial, final = 0.581104 6.40295e-06 Force max component initial, final = 0.546269 3.51855e-06 Final line search alpha, max atom move = 1 3.51855e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50469 | 0.50469 | 0.50469 | 0.0 | 83.05 Neigh | 0.030306 | 0.030306 | 0.030306 | 0.0 | 4.99 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 2.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.05391 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1113525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113525 -515.74369 -515.74369 365.15746 -117.70158 71.102337 1142.0716 -515.74369 0 1113600 -515.74765 -515.74765 14.769088 5.253489 23.879022 15.174753 -515.74765 0 1113700 -515.74767 -515.74767 3.4522748 1.1073572 1.4950894 7.7543778 -515.74767 0 1113800 -515.74767 -515.74767 0.77965071 0.34645492 1.307389 0.68510822 -515.74767 0 1113900 -515.74767 -515.74767 -0.06189178 -0.05964263 -0.11927645 -0.0067562563 -515.74767 0 1114000 -515.74767 -515.74767 -0.0087127801 -0.016874617 -0.005496389 -0.0037673341 -515.74767 0 1114100 -515.74767 -515.74767 -0.00026760498 -0.0003731004 0.00022356813 -0.00065328267 -515.74767 0 1114200 -515.74767 -515.74767 -7.9765914e-08 7.1450334e-07 -4.644536e-07 -4.8934748e-07 -515.74767 0 1114297 -515.74767 -515.74767 -1.0962102e-08 -3.0386836e-08 1.7754953e-08 -2.0254422e-08 -515.74767 0 Loop time of 0.941497 on 1 procs for 772 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743688633 -515.747667156 -515.747667156 Force two-norm initial, final = 0.960043 5.69679e-11 Force max component initial, final = 0.902982 2.40347e-11 Final line search alpha, max atom move = 1 2.40347e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78172 | 0.78172 | 0.78172 | 0.0 | 83.03 Neigh | 0.049664 | 0.049664 | 0.049664 | 0.0 | 5.28 Comm | 0.026644 | 0.026644 | 0.026644 | 0.0 | 2.83 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.10 Other | | 0.08238 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1114297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114297 -515.64537 -515.64537 464.57449 -157.74597 110.92713 1440.5423 -515.64537 0 1114300 -515.64703 -515.64703 781.38796 433.72732 -294.31104 2204.7476 -515.64703 0 1114400 -515.65149 -515.65149 -9.0511866 -32.665876 10.382468 -4.8701514 -515.65149 0 1114500 -515.65154 -515.65154 -0.091007417 0.055755603 -0.10096273 -0.22781513 -515.65154 0 1114600 -515.65154 -515.65154 0.20283135 -0.48172061 0.64488238 0.44533229 -515.65154 0 1114700 -515.65154 -515.65154 -6.1176448e-05 0.00063160498 0.00064833703 -0.0014634714 -515.65154 0 1114774 -515.65154 -515.65154 -5.8265468e-08 -7.0570477e-07 -4.3958383e-07 9.704922e-07 -515.65154 0 Loop time of 0.612426 on 1 procs for 477 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6453727 -515.651538529 -515.651538529 Force two-norm initial, final = 1.21112 2.1243e-09 Force max component initial, final = 1.13924 7.67408e-10 Final line search alpha, max atom move = 1 7.67408e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4862 | 0.4862 | 0.4862 | 0.0 | 79.39 Neigh | 0.045218 | 0.045218 | 0.045218 | 0.0 | 7.38 Comm | 0.029288 | 0.029288 | 0.029288 | 0.0 | 4.78 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.09 Other | | 0.05109 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1114774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114774 -515.5419 -515.5419 503.54194 -174.34327 121.18848 1563.7806 -515.5419 0 1114800 -515.54869 -515.54869 -294.72263 -603.09893 9.9927767 -291.06174 -515.54869 0 1114900 -515.54921 -515.54921 -0.8289868 1.7378019 -0.61640209 -3.6083602 -515.54921 0 1115000 -515.54922 -515.54922 -0.22368659 -1.1400408 -0.4134799 0.88246094 -515.54922 0 1115100 -515.54922 -515.54922 -0.13138496 -0.7681577 -0.0055881784 0.37959099 -515.54922 0 1115200 -515.54922 -515.54922 -0.25504131 0.75656046 -0.7254675 -0.7962169 -515.54922 0 1115300 -515.54922 -515.54922 -0.00059093914 -0.00017995746 -0.0020766726 0.0004838126 -515.54922 0 1115395 -515.54922 -515.54922 4.4659563e-05 -0.00021755577 0.00023851854 0.00011301591 -515.54922 0 Loop time of 0.770347 on 1 procs for 621 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.541902412 -515.549216247 -515.549216247 Force two-norm initial, final = 1.31462 3.38181e-07 Force max component initial, final = 1.23709 1.88748e-07 Final line search alpha, max atom move = 1 1.88748e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63397 | 0.63397 | 0.63397 | 0.0 | 82.30 Neigh | 0.044571 | 0.044571 | 0.044571 | 0.0 | 5.79 Comm | 0.022998 | 0.022998 | 0.022998 | 0.0 | 2.99 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.06795 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1115395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115395 -515.44329 -515.44329 481.68991 -185.7555 77.813458 1553.0118 -515.44329 0 1115400 -515.44803 -515.44803 -562.16546 -481.80966 -565.7505 -638.93621 -515.44803 0 1115500 -515.45041 -515.45041 -7.2108506 -16.471916 -4.4760625 -0.68457358 -515.45041 0 1115600 -515.45044 -515.45044 -0.55824074 0.81575449 -0.62337763 -1.8670991 -515.45044 0 1115700 -515.45044 -515.45044 0.12946914 2.0754104 -0.094108126 -1.5928949 -515.45044 0 1115800 -515.45044 -515.45044 0.91473045 -0.015255155 3.7215143 -0.96206778 -515.45044 0 1115900 -515.45044 -515.45044 0.012452247 0.012508701 0.011885972 0.012962067 -515.45044 0 1115924 -515.45044 -515.45044 0.069670499 -0.037639883 0.14360732 0.10304406 -515.45044 0 Loop time of 0.69248 on 1 procs for 529 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 = -515.443292115 -515.450437664 -515.450437664 Force two-norm initial, final = 1.30305 0.000146506 Force max component initial, final = 1.22901 0.000113686 Final line search alpha, max atom move = 1 0.000113686 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57421 | 0.57421 | 0.57421 | 0.0 | 82.92 Neigh | 0.041189 | 0.041189 | 0.041189 | 0.0 | 5.95 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 2.80 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.09 Other | | 0.05692 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1115924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115924 -515.35609 -515.35609 481.03308 -122.92481 85.30841 1480.7156 -515.35609 0 1116000 -515.3624 -515.3624 50.794582 75.181505 17.264695 59.937548 -515.3624 0 1116100 -515.36248 -515.36248 0.71109925 0.58335304 0.24520661 1.3047381 -515.36248 0 1116200 -515.36248 -515.36248 -0.17843756 -0.11664879 -0.17621469 -0.24244921 -515.36248 0 1116239 -515.36248 -515.36248 0.032313214 0.019023044 0.071286136 0.0066304616 -515.36248 0 Loop time of 0.429626 on 1 procs for 315 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.356086201 -515.362477805 -515.362477805 Force two-norm initial, final = 1.23664 8.52216e-05 Force max component initial, final = 1.17223 5.6455e-05 Final line search alpha, max atom move = 1 5.6455e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33125 | 0.33125 | 0.33125 | 0.0 | 77.10 Neigh | 0.048221 | 0.048221 | 0.048221 | 0.0 | 11.22 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 3.24 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.10 Other | | 0.03575 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1116239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116239 -515.28257 -515.28257 373.95462 -188.36836 46.982532 1263.2497 -515.28257 0 1116300 -515.28699 -515.28699 -8.3714376 -10.213727 -8.779452 -6.1211338 -515.28699 0 1116400 -515.28709 -515.28709 0.079784584 0.23757075 0.35821444 -0.35643144 -515.28709 0 1116500 -515.28709 -515.28709 0.0021837986 -0.085179068 0.28465527 -0.19292481 -515.28709 0 1116600 -515.28709 -515.28709 0.0088745446 -0.014512718 -0.010276383 0.051412735 -515.28709 0 1116700 -515.28709 -515.28709 3.7187741e-07 -5.4641019e-06 6.9558623e-06 -3.761282e-07 -515.28709 0 1116800 -515.28709 -515.28709 1.1694837e-07 2.2574977e-07 1.4807179e-07 -2.2976454e-08 -515.28709 0 1116900 -515.28709 -515.28709 2.7948009e-09 6.8435073e-09 -8.8511918e-09 1.0392087e-08 -515.28709 0 1116927 -515.28709 -515.28709 8.2366282e-09 5.3662298e-09 8.7436993e-09 1.0599955e-08 -515.28709 0 Loop time of 0.848161 on 1 procs for 688 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.282565217 -515.287088543 -515.287088543 Force two-norm initial, final = 1.06116 1.24916e-11 Force max component initial, final = 1.00044 8.39403e-12 Final line search alpha, max atom move = 1 8.39403e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71043 | 0.71043 | 0.71043 | 0.0 | 83.76 Neigh | 0.035558 | 0.035558 | 0.035558 | 0.0 | 4.19 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 2.93 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.09 Other | | 0.07639 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1116927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116927 -515.22146 -515.22146 303.70846 -124.84878 28.430495 1007.5437 -515.22146 0 1117000 -515.22449 -515.22449 -42.337026 -49.218891 -80.259152 2.4669658 -515.22449 0 1117100 -515.22452 -515.22452 2.7006275 0.05383763 4.2737778 3.774267 -515.22452 0 1117200 -515.22452 -515.22452 0.79679385 0.46955561 1.3957396 0.52508632 -515.22452 0 1117300 -515.22452 -515.22452 0.099906414 -0.15121123 0.31903577 0.1318947 -515.22452 0 1117400 -515.22452 -515.22452 -0.21061518 -0.38819689 -0.23012233 -0.013526316 -515.22452 0 1117500 -515.22452 -515.22452 -0.011528273 -0.051329368 0.026220331 -0.0094757822 -515.22452 0 1117600 -515.22452 -515.22452 -0.0092757854 -0.010584659 0.029659729 -0.046902426 -515.22452 0 1117700 -515.22452 -515.22452 -1.9940844e-05 -0.00073293937 0.00039967985 0.00027343698 -515.22452 0 1117800 -515.22452 -515.22452 -1.050178e-05 -6.6310779e-05 8.661101e-05 -5.1805571e-05 -515.22452 0 1117900 -515.22452 -515.22452 -3.5789788e-08 -2.7396902e-08 -5.0663973e-07 4.2666727e-07 -515.22452 0 1117997 -515.22452 -515.22452 -1.4572008e-08 -1.5289843e-08 -2.5274858e-08 -3.1513227e-09 -515.22452 0 Loop time of 1.49544 on 1 procs for 1070 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 = -515.221456947 -515.224516689 -515.224516689 Force two-norm initial, final = 0.846526 2.54906e-11 Force max component initial, final = 0.798162 2.00273e-11 Final line search alpha, max atom move = 1 2.00273e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.266 | 1.266 | 1.266 | 0.0 | 84.66 Neigh | 0.052579 | 0.052579 | 0.052579 | 0.0 | 3.52 Comm | 0.03715 | 0.03715 | 0.03715 | 0.0 | 2.48 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.08 Other | | 0.1383 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1117997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117997 -515.17428 -515.17428 250.71447 -48.014829 18.21923 781.93902 -515.17428 0 1118000 -515.17479 -515.17479 449.11802 101.14858 -19.911477 1266.1169 -515.17479 0 1118100 -515.17617 -515.17617 -6.5156513 -13.688324 -18.728963 12.870333 -515.17617 0 1118200 -515.17618 -515.17618 1.3975819 -0.48748435 1.6228742 3.0573559 -515.17618 0 1118300 -515.17618 -515.17618 0.81948018 0.013454561 0.72809938 1.7168866 -515.17618 0 1118400 -515.17618 -515.17618 0.33106398 0.53408094 0.10031887 0.35879214 -515.17618 0 1118494 -515.17618 -515.17618 0.0007544347 0.0022282131 -0.00068063568 0.00071572671 -515.17618 0 Loop time of 0.728084 on 1 procs for 497 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 = -515.174275611 -515.176177413 -515.176177413 Force two-norm initial, final = 0.654488 2.30354e-06 Force max component initial, final = 0.619592 1.76598e-06 Final line search alpha, max atom move = 1 1.76598e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60275 | 0.60275 | 0.60275 | 0.0 | 82.79 Neigh | 0.039459 | 0.039459 | 0.039459 | 0.0 | 5.42 Comm | 0.039617 | 0.039617 | 0.039617 | 0.0 | 5.44 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.07 Other | | 0.04565 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1118494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118494 -515.14206 -515.14206 205.44754 42.084336 10.182923 564.07536 -515.14206 0 1118500 -515.14275 -515.14275 -1.8932956 3.5856415 8.5073788 -17.772907 -515.14275 0 1118600 -515.14307 -515.14307 -13.393566 -57.528068 32.992388 -15.645018 -515.14307 0 1118700 -515.14307 -515.14307 -0.65472787 -1.5281451 -0.60820105 0.17216254 -515.14307 0 1118800 -515.14307 -515.14307 -0.71549839 -0.1344291 0.064571746 -2.0766378 -515.14307 0 1118900 -515.14307 -515.14307 -0.82931759 -0.15910864 -1.2655573 -1.0632869 -515.14307 0 1119000 -515.14307 -515.14307 -0.27336173 -0.37677693 -0.27525379 -0.16805447 -515.14307 0 1119100 -515.14307 -515.14307 -0.10102883 -0.17096696 -0.13778411 0.0056645843 -515.14307 0 1119200 -515.14307 -515.14307 0.040351674 0.029446275 0.045000738 0.046608008 -515.14307 0 1119300 -515.14307 -515.14307 -0.0023793387 0.023570916 0.014710562 -0.045419494 -515.14307 0 1119400 -515.14307 -515.14307 -0.00018439448 -0.00024991526 -0.00013458458 -0.00016868358 -515.14307 0 1119484 -515.14307 -515.14307 -4.0540073e-07 -7.7353608e-06 -3.6409829e-07 6.8832569e-06 -515.14307 0 Loop time of 1.02465 on 1 procs for 990 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.142056314 -515.143071532 -515.143071532 Force two-norm initial, final = 0.472844 1.13878e-08 Force max component initial, final = 0.447053 6.13147e-09 Final line search alpha, max atom move = 1 6.13147e-09 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88344 | 0.88344 | 0.88344 | 0.0 | 86.22 Neigh | 0.02398 | 0.02398 | 0.02398 | 0.0 | 2.34 Comm | 0.028215 | 0.028215 | 0.028215 | 0.0 | 2.75 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.09 Other | | 0.08789 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1119484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119484 -515.12465 -515.12465 100.2322 -10.614794 0.94830584 310.3631 -515.12465 0 1119500 -515.12492 -515.12492 -16.0994 -20.552538 -1.3070206 -26.438643 -515.12492 0 1119600 -515.12496 -515.12496 0.74611475 -2.3454998 6.0743704 -1.4905264 -515.12496 0 1119700 -515.12497 -515.12497 0.26032742 0.37865217 0.52702513 -0.12469506 -515.12497 0 1119800 -515.12497 -515.12497 0.0049625605 0.0019596526 0.0097099676 0.0032180611 -515.12497 0 1119900 -515.12497 -515.12497 -1.904766e-08 -6.8066294e-08 -1.4979495e-09 1.2421263e-08 -515.12497 0 1120000 -515.12497 -515.12497 1.1794344e-09 -1.4505303e-08 -4.5600043e-10 1.8499607e-08 -515.12497 0 1120034 -515.12497 -515.12497 -4.1076094e-09 -5.6133083e-09 -5.5230706e-09 -1.1864493e-09 -515.12497 0 Loop time of 0.567453 on 1 procs for 550 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.124651625 -515.12496515 -515.12496515 Force two-norm initial, final = 0.259868 8.3022e-12 Force max component initial, final = 0.246016 4.44989e-12 Final line search alpha, max atom move = 1 4.44989e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48141 | 0.48141 | 0.48141 | 0.0 | 84.84 Neigh | 0.021903 | 0.021903 | 0.021903 | 0.0 | 3.86 Comm | 0.015948 | 0.015948 | 0.015948 | 0.0 | 2.81 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.04755 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 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 : 1120034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120034 -515.11962 -515.11962 18.763748 -12.514781 -8.1116153 76.91764 -515.11962 0 1120100 -515.11964 -515.11964 -0.075880138 -0.39493818 -0.074362545 0.24166031 -515.11964 0 1120200 -515.11964 -515.11964 -0.0059042945 -0.021509746 -0.01202807 0.015824932 -515.11964 0 1120300 -515.11964 -515.11964 -0.0029478284 0.0003301911 -0.0035631108 -0.0056105655 -515.11964 0 1120400 -515.11964 -515.11964 -0.00096877259 -0.0026247208 -0.0025336766 0.0022520796 -515.11964 0 1120481 -515.11964 -515.11964 1.3662594e-07 2.1761091e-08 7.2220422e-08 3.158963e-07 -515.11964 0 Loop time of 0.428428 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.119618038 -515.11963931 -515.11963931 Force two-norm initial, final = 0.0658824 1.59888e-09 Force max component initial, final = 0.0609755 3.53196e-10 Final line search alpha, max atom move = 1 3.53196e-10 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37414 | 0.37414 | 0.37414 | 0.0 | 87.33 Neigh | 0.0054319 | 0.0054319 | 0.0054319 | 0.0 | 1.27 Comm | 0.011623 | 0.011623 | 0.011623 | 0.0 | 2.71 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.10 Other | | 0.03676 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1120481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120481 -515.12695 -515.12695 -37.401514 39.337381 -15.903114 -135.63881 -515.12695 0 1120500 -515.127 -515.127 -31.089198 -41.40336 -20.85046 -31.013774 -515.127 0 1120600 -515.12701 -515.12701 -0.053117723 0.11869009 -0.5489465 0.27090324 -515.12701 0 1120700 -515.12701 -515.12701 -0.016975727 0.05656742 -0.13624596 0.028751358 -515.12701 0 1120800 -515.12701 -515.12701 -0.0068569986 -0.010062408 -0.0043206049 -0.006187983 -515.12701 0 1120900 -515.12701 -515.12701 -1.0562073e-07 0.00010404162 -2.7686238e-05 -7.6672245e-05 -515.12701 0 1121000 -515.12701 -515.12701 3.6512448e-08 5.8194124e-08 1.5053777e-08 3.6289441e-08 -515.12701 0 1121012 -515.12701 -515.12701 1.6818927e-08 1.3326915e-08 2.3235739e-08 1.3894129e-08 -515.12701 0 Loop time of 0.531539 on 1 procs for 531 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.126952856 -515.127009984 -515.127009984 Force two-norm initial, final = 0.117741 3.23739e-11 Force max component initial, final = 0.107528 1.84197e-11 Final line search alpha, max atom move = 1 1.84197e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45942 | 0.45942 | 0.45942 | 0.0 | 86.43 Neigh | 0.010955 | 0.010955 | 0.010955 | 0.0 | 2.06 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 2.80 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.09 Other | | 0.04567 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1121012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121012 -515.14702 -515.14702 -129.49324 4.3222409 -24.637568 -368.1644 -515.14702 0 1121100 -515.14746 -515.14746 1.4585861 1.0446071 1.294275 2.0368761 -515.14746 0 1121200 -515.14746 -515.14746 -0.62328513 0.47395257 -2.2682053 -0.075602692 -515.14746 0 1121300 -515.14746 -515.14746 0.026843058 0.015585044 0.023949333 0.040994797 -515.14746 0 1121400 -515.14746 -515.14746 0.004923244 0.0046349334 0.0055804221 0.0045543766 -515.14746 0 1121500 -515.14746 -515.14746 -8.2920671e-07 -3.7930116e-06 1.2912322e-06 1.4159235e-08 -515.14746 0 1121508 -515.14746 -515.14746 -1.0781216e-07 -1.7300732e-07 -1.1105137e-07 -3.9377786e-08 -515.14746 0 Loop time of 0.479459 on 1 procs for 496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.14701967 -515.147461339 -515.147461339 Force two-norm initial, final = 0.307688 1.79109e-09 Force max component initial, final = 0.291853 4.66104e-10 Final line search alpha, max atom move = 1 4.66104e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40741 | 0.40741 | 0.40741 | 0.0 | 84.97 Neigh | 0.018614 | 0.018614 | 0.018614 | 0.0 | 3.88 Comm | 0.013603 | 0.013603 | 0.013603 | 0.0 | 2.84 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.09 Other | | 0.03929 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121508 -515.18218 -515.18218 -211.06866 -13.425518 -31.34598 -588.43448 -515.18218 0 1121600 -515.18333 -515.18333 0.1927329 -26.725279 5.0681805 22.235298 -515.18333 0 1121700 -515.18334 -515.18334 -0.10132229 0.63604781 1.1961459 -2.1361606 -515.18334 0 1121800 -515.18334 -515.18334 -0.085863935 -0.10222085 0.05462834 -0.20999929 -515.18334 0 1121900 -515.18334 -515.18334 -0.009348601 -0.01693149 0.026725587 -0.0378399 -515.18334 0 1121928 -515.18334 -515.18334 -0.00012533101 -0.0010550576 -0.00076577433 0.0014448388 -515.18334 0 Loop time of 0.446811 on 1 procs for 420 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.182183935 -515.183342519 -515.183342519 Force two-norm initial, final = 0.492014 1.59585e-06 Force max component initial, final = 0.466416 1.14524e-06 Final line search alpha, max atom move = 1 1.14524e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3716 | 0.3716 | 0.3716 | 0.0 | 83.17 Neigh | 0.024219 | 0.024219 | 0.024219 | 0.0 | 5.42 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 2.91 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.09 Other | | 0.03748 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1121928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121928 -515.2324 -515.2324 -243.09061 70.935563 -35.175239 -765.03215 -515.2324 0 1122000 -515.23436 -515.23436 13.924479 -0.2968966 33.329184 8.7411514 -515.23436 0 1122100 -515.23441 -515.23441 -0.77124193 -0.22106972 -1.6550396 -0.43761648 -515.23441 0 1122200 -515.23441 -515.23441 -1.4950589 -1.0706195 -1.3733246 -2.0412325 -515.23441 0 1122300 -515.23441 -515.23441 0.2054446 0.75430141 -0.46347437 0.32550677 -515.23441 0 1122400 -515.23441 -515.23441 0.054681845 0.058238803 0.043974605 0.061832128 -515.23441 0 1122423 -515.23441 -515.23441 -0.042776629 -0.10644246 -0.024348745 0.0024613192 -515.23441 0 Loop time of 0.524125 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.232397817 -515.234407417 -515.234407417 Force two-norm initial, final = 0.64248 0.000113546 Force max component initial, final = 0.606288 8.43349e-05 Final line search alpha, max atom move = 1 8.43349e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42486 | 0.42486 | 0.42486 | 0.0 | 81.06 Neigh | 0.039564 | 0.039564 | 0.039564 | 0.0 | 7.55 Comm | 0.015978 | 0.015978 | 0.015978 | 0.0 | 3.05 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.09 Other | | 0.04316 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122423 -515.29661 -515.29661 -272.52239 143.38443 -37.343657 -923.60793 -515.29661 0 1122500 -515.29957 -515.29957 3.2357446 -20.245066 56.526841 -26.574541 -515.29957 0 1122600 -515.29962 -515.29962 -1.2399472 0.50177487 -4.8806212 0.65900482 -515.29962 0 1122700 -515.29962 -515.29962 -0.12780367 -0.28908107 0.004526643 -0.098856568 -515.29962 0 1122800 -515.29962 -515.29962 0.050581483 0.010925994 0.092485319 0.048333136 -515.29962 0 1122900 -515.29962 -515.29962 3.3827615e-05 4.4168686e-05 1.8770419e-05 3.8543739e-05 -515.29962 0 1123000 -515.29962 -515.29962 1.2542211e-07 -2.4552002e-07 -1.7834356e-07 8.0012991e-07 -515.29962 0 1123100 -515.29962 -515.29962 8.1060179e-10 -5.7328871e-10 1.2544048e-09 1.7506893e-09 -515.29962 0 Loop time of 0.663407 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 = -515.296612285 -515.299624472 -515.299624472 Force two-norm initial, final = 0.781648 5.60919e-12 Force max component initial, final = 0.731804 1.38721e-12 Final line search alpha, max atom move = 1 1.38721e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5631 | 0.5631 | 0.5631 | 0.0 | 84.88 Neigh | 0.025701 | 0.025701 | 0.025701 | 0.0 | 3.87 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 2.83 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.09 Other | | 0.05512 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1123100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123100 -515.37333 -515.37333 -294.67162 205.49874 -36.333353 -1053.1802 -515.37333 0 1123200 -515.37735 -515.37735 0.3124293 21.12732 -8.5314584 -11.658574 -515.37735 0 1123300 -515.37737 -515.37737 -3.4338999 -4.4109867 -3.861585 -2.0291281 -515.37737 0 1123400 -515.37737 -515.37737 0.2334692 0.35029897 0.26595337 0.084155283 -515.37737 0 1123500 -515.37737 -515.37737 -0.0091088304 -0.024958888 -0.050656315 0.048288712 -515.37737 0 1123600 -515.37737 -515.37737 -0.01819217 -0.089902475 0.062205948 -0.026879984 -515.37737 0 1123686 -515.37737 -515.37737 -0.035057665 -0.045073404 -0.058744119 -0.0013554715 -515.37737 0 Loop time of 0.5987 on 1 procs for 586 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.373327554 -515.377368625 -515.377368625 Force two-norm initial, final = 0.897659 5.97189e-05 Force max component initial, final = 0.834266 4.65218e-05 Final line search alpha, max atom move = 1 4.65218e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49869 | 0.49869 | 0.49869 | 0.0 | 83.29 Neigh | 0.032581 | 0.032581 | 0.032581 | 0.0 | 5.44 Comm | 0.017374 | 0.017374 | 0.017374 | 0.0 | 2.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.10 Other | | 0.0494 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1123686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123686 -515.46137 -515.46137 -375.36906 126.91792 -66.274589 -1186.7505 -515.46137 0 1123700 -515.46549 -515.46549 -476.39804 -545.592 -443.5937 -440.00842 -515.46549 0 1123800 -515.46666 -515.46666 -1.978167 -5.456624 -1.7508417 1.2729647 -515.46666 0 1123900 -515.46666 -515.46666 -2.5895851 -4.7907527 -1.4445829 -1.5334199 -515.46666 0 1124000 -515.46666 -515.46666 -0.97561617 -1.377426 -1.0853575 -0.46406505 -515.46666 0 1124100 -515.46666 -515.46666 -0.04949673 -0.054537697 -0.040710816 -0.053241677 -515.46666 0 1124194 -515.46666 -515.46666 -0.00035754844 -0.00032063118 -0.00026459581 -0.00048741833 -515.46666 0 Loop time of 0.489471 on 1 procs for 508 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.461374699 -515.466664794 -515.466664794 Force two-norm initial, final = 1.00187 1.11783e-06 Force max component initial, final = 0.93982 3.86028e-07 Final line search alpha, max atom move = 1 3.86028e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40767 | 0.40767 | 0.40767 | 0.0 | 83.29 Neigh | 0.027688 | 0.027688 | 0.027688 | 0.0 | 5.66 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 2.91 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.11 Other | | 0.03925 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124194 -515.55866 -515.55866 -389.05736 162.78685 -86.574173 -1243.3848 -515.55866 0 1124200 -515.56267 -515.56267 -90.907629 -24.604559 -180.8489 -67.269431 -515.56267 0 1124300 -515.5645 -515.5645 -22.873017 -52.539699 -5.5270971 -10.552253 -515.5645 0 1124400 -515.56456 -515.56456 13.119107 0.17475542 15.039871 24.142694 -515.56456 0 1124500 -515.56456 -515.56456 0.010218412 0.16134995 -0.15192625 0.021231537 -515.56456 0 1124600 -515.56456 -515.56456 -0.00028954517 0.00034198459 -0.00063044952 -0.0005801706 -515.56456 0 1124601 -515.56456 -515.56456 0.046763054 0.047734227 0.039169848 0.053385088 -515.56456 0 Loop time of 0.447332 on 1 procs for 407 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.558660543 -515.56456475 -515.56456475 Force two-norm initial, final = 1.05397 6.47842e-05 Force max component initial, final = 0.984347 4.22675e-05 Final line search alpha, max atom move = 1 4.22675e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34548 | 0.34548 | 0.34548 | 0.0 | 77.23 Neigh | 0.051701 | 0.051701 | 0.051701 | 0.0 | 11.56 Comm | 0.014422 | 0.014422 | 0.014422 | 0.0 | 3.22 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.09 Other | | 0.03525 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 113 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 : 1124601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124601 -515.65904 -515.65904 -506.8997 92.561306 -114.66531 -1498.5951 -515.65904 0 1124700 -515.66608 -515.66608 -32.400106 25.19773 -17.45667 -104.94138 -515.66608 0 1124800 -515.66612 -515.66612 -0.3557476 2.7168036 -3.6605584 -0.12348801 -515.66612 0 1124900 -515.66612 -515.66612 -0.61415169 -0.088575359 -1.2015289 -0.55235078 -515.66612 0 1125000 -515.66612 -515.66612 0.45529016 0.82929711 0.37601819 0.16055518 -515.66612 0 1125100 -515.66612 -515.66612 0.25441341 0.15867345 0.13506869 0.46949809 -515.66612 0 1125200 -515.66612 -515.66612 0.1215271 0.15277198 0.096006514 0.11580279 -515.66612 0 1125300 -515.66612 -515.66612 0.083221474 0.077097179 0.083002617 0.089564624 -515.66612 0 1125398 -515.66612 -515.66612 -0.0038062232 0.018135895 0.015551387 -0.045105951 -515.66612 0 Loop time of 0.892232 on 1 procs for 797 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 = -515.659040125 -515.666123927 -515.666123927 Force two-norm initial, final = 1.24656 4.05407e-05 Force max component initial, final = 1.18598 3.5701e-05 Final line search alpha, max atom move = 1 3.5701e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75932 | 0.75932 | 0.75932 | 0.0 | 85.10 Neigh | 0.038376 | 0.038376 | 0.038376 | 0.0 | 4.30 Comm | 0.023961 | 0.023961 | 0.023961 | 0.0 | 2.69 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.09 Other | | 0.06965 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1125398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125398 -515.75598 -515.75598 -473.14916 83.161147 -89.785124 -1412.8235 -515.75598 0 1125400 -515.75635 -515.75635 -185.73499 -305.30042 -291.74634 39.841776 -515.75635 0 1125500 -515.76201 -515.76201 3.3596936 0.56287058 3.6183152 5.8978949 -515.76201 0 1125600 -515.76203 -515.76203 2.7021775 2.6252956 3.4797942 2.0014427 -515.76203 0 1125700 -515.76203 -515.76203 0.16224928 -0.80702 0.36026329 0.93350454 -515.76203 0 1125800 -515.76203 -515.76203 -0.24259064 -0.46784409 -0.35203993 0.092112105 -515.76203 0 1125900 -515.76203 -515.76203 -0.018826386 -0.019442002 0.0044965537 -0.04153371 -515.76203 0 1126000 -515.76203 -515.76203 -0.00039567572 0.00059105766 -0.00049099288 -0.001287092 -515.76203 0 1126036 -515.76203 -515.76203 -9.2098117e-05 -0.00019181572 -0.00022767138 0.00014319275 -515.76203 0 Loop time of 0.613494 on 1 procs for 638 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755984562 -515.762033799 -515.762033799 Force two-norm initial, final = 1.1721 2.88803e-07 Force max component initial, final = 1.11767 1.80052e-07 Final line search alpha, max atom move = 1 1.80052e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51672 | 0.51672 | 0.51672 | 0.0 | 84.23 Neigh | 0.028412 | 0.028412 | 0.028412 | 0.0 | 4.63 Comm | 0.017694 | 0.017694 | 0.017694 | 0.0 | 2.88 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.09 Other | | 0.04998 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1126036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126036 -515.83602 -515.83602 -373.08901 57.623346 -50.44012 -1126.4502 -515.83602 0 1126100 -515.8397 -515.8397 -45.038705 -65.197018 -109.33471 39.415617 -515.8397 0 1126200 -515.83981 -515.83981 0.084402231 -0.87086805 -11.215863 12.339938 -515.83981 0 1126300 -515.83982 -515.83982 0.0099856406 -0.49882535 0.21058857 0.3181937 -515.83982 0 1126400 -515.83982 -515.83982 -0.0054760152 -0.028769645 0.05215346 -0.03981186 -515.83982 0 1126500 -515.83982 -515.83982 -0.0002652562 -0.00017033169 -0.00018838212 -0.0004370548 -515.83982 0 1126600 -515.83982 -515.83982 -1.130456e-06 -1.5289649e-06 -5.3074334e-06 3.4450304e-06 -515.83982 0 1126659 -515.83982 -515.83982 4.4772826e-08 -6.9281891e-08 2.1972047e-07 -1.6120104e-08 -515.83982 0 Loop time of 0.627915 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.836023269 -515.839815746 -515.839815746 Force two-norm initial, final = 0.933627 5.883e-10 Force max component initial, final = 0.890821 1.73718e-10 Final line search alpha, max atom move = 1 1.73718e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51994 | 0.51994 | 0.51994 | 0.0 | 82.80 Neigh | 0.037143 | 0.037143 | 0.037143 | 0.0 | 5.92 Comm | 0.018514 | 0.018514 | 0.018514 | 0.0 | 2.95 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.09 Other | | 0.05161 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1126659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126659 -515.88631 -515.88631 -231.71946 3.5141344 2.6879993 -701.36051 -515.88631 0 1126700 -515.88764 -515.88764 -20.524779 -7.0117354 3.1420611 -57.704663 -515.88764 0 1126800 -515.88772 -515.88772 4.7696498 17.500928 -2.172196 -1.0197827 -515.88772 0 1126900 -515.88772 -515.88772 0.55126499 -1.2495628 0.28611029 2.6172475 -515.88772 0 1127000 -515.88772 -515.88772 -0.20453468 -1.1068073 0.92626792 -0.43306463 -515.88772 0 1127100 -515.88772 -515.88772 -0.00051366029 -0.055396089 -0.0019319969 0.055787105 -515.88772 0 1127157 -515.88772 -515.88772 0.0028999043 0.0025774813 0.0023236038 0.0037986279 -515.88772 0 Loop time of 0.507077 on 1 procs for 498 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886309999 -515.88772457 -515.88772457 Force two-norm initial, final = 0.579505 6.64351e-06 Force max component initial, final = 0.55451 3.00351e-06 Final line search alpha, max atom move = 1 3.00351e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41164 | 0.41164 | 0.41164 | 0.0 | 81.18 Neigh | 0.037486 | 0.037486 | 0.037486 | 0.0 | 7.39 Comm | 0.015547 | 0.015547 | 0.015547 | 0.0 | 3.07 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.09 Other | | 0.04184 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127157 -515.89797 -515.89797 -63.041083 -70.587315 64.663553 -183.19949 -515.89797 0 1127200 -515.89804 -515.89804 2.5677345 -2.5287948 10.28251 -0.050511688 -515.89804 0 1127300 -515.89804 -515.89804 0.22033402 0.64157529 -0.3338801 0.35330688 -515.89804 0 1127400 -515.89804 -515.89804 -0.18602634 0.021537139 -0.49508092 -0.084535244 -515.89804 0 1127500 -515.89804 -515.89804 -0.0043222487 -0.031998632 -0.0045200725 0.023551959 -515.89804 0 1127523 -515.89804 -515.89804 -0.029730302 -0.022084937 -0.036480907 -0.030625062 -515.89804 0 Loop time of 0.374995 on 1 procs for 366 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897967213 -515.898043806 -515.898043806 Force two-norm initial, final = 0.167402 4.16059e-05 Force max component initial, final = 0.144819 2.8836e-05 Final line search alpha, max atom move = 1 2.8836e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31922 | 0.31922 | 0.31922 | 0.0 | 85.13 Neigh | 0.01261 | 0.01261 | 0.01261 | 0.0 | 3.36 Comm | 0.010615 | 0.010615 | 0.010615 | 0.0 | 2.83 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.10 Other | | 0.03212 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1127523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127523 -515.86948 -515.86948 111.70715 -146.72356 126.13183 355.71318 -515.86948 0 1127600 -515.86992 -515.86992 -0.99182897 -7.8153019 7.1079623 -2.2681474 -515.86992 0 1127700 -515.86993 -515.86993 0.90339458 -0.35380866 1.6776835 1.386309 -515.86993 0 1127800 -515.86993 -515.86993 -0.15641657 -0.16991606 -0.19828619 -0.10104746 -515.86993 0 1127852 -515.86993 -515.86993 -0.0036954953 -0.012561277 0.00070093938 0.00077385184 -515.86993 0 Loop time of 0.326745 on 1 procs for 329 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.86947983 -515.869928815 -515.869928815 Force two-norm initial, final = 0.336276 1.41105e-05 Force max component initial, final = 0.28118 9.93106e-06 Final line search alpha, max atom move = 1 9.93106e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27384 | 0.27384 | 0.27384 | 0.0 | 83.81 Neigh | 0.01591 | 0.01591 | 0.01591 | 0.0 | 4.87 Comm | 0.0095944 | 0.0095944 | 0.0095944 | 0.0 | 2.94 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.11 Other | | 0.02699 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1127852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127852 -515.80775 -515.80775 230.27384 -249.43526 131.08937 809.1674 -515.80775 0 1127900 -515.80972 -515.80972 -4.3213536 -9.7957406 -3.4018704 0.23355008 -515.80972 0 1128000 -515.8098 -515.8098 -0.22096361 1.0000917 -1.39285 -0.27013247 -515.8098 0 1128100 -515.8098 -515.8098 -1.8857839 -0.87417996 -1.9869658 -2.7962061 -515.8098 0 1128200 -515.8098 -515.8098 -0.1238713 -0.12695922 -0.032937901 -0.21171679 -515.8098 0 1128300 -515.8098 -515.8098 0.0014813436 0.00067803024 0.0076135493 -0.0038475486 -515.8098 0 1128400 -515.8098 -515.8098 -8.3741981e-06 1.6289543e-05 -2.7177872e-05 -1.4234265e-05 -515.8098 0 1128500 -515.8098 -515.8098 -1.3663432e-07 -2.7692659e-07 -1.3979101e-08 -1.1899728e-07 -515.8098 0 1128553 -515.8098 -515.8098 -2.0055467e-09 1.0649556e-09 1.4160471e-09 -8.4976427e-09 -515.8098 0 Loop time of 0.659583 on 1 procs for 701 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807747621 -515.809801115 -515.809801115 Force two-norm initial, final = 0.711933 9.17187e-12 Force max component initial, final = 0.639668 6.71689e-12 Final line search alpha, max atom move = 1 6.71689e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55664 | 0.55664 | 0.55664 | 0.0 | 84.39 Neigh | 0.021251 | 0.021251 | 0.021251 | 0.0 | 3.22 Comm | 0.018457 | 0.018457 | 0.018457 | 0.0 | 2.80 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.09 Other | | 0.06251 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128553 -515.72515 -515.72515 334.32185 -290.95167 144.50023 1149.417 -515.72515 0 1128600 -515.72894 -515.72894 8.1849484 8.5085821 -8.4839498 24.530213 -515.72894 0 1128700 -515.72907 -515.72907 -2.1530215 0.37383125 -8.0225512 1.1896555 -515.72907 0 1128800 -515.72907 -515.72907 -0.03193682 -0.0048415303 -0.15771796 0.066749031 -515.72907 0 1128900 -515.72907 -515.72907 -0.010238936 0.20823008 -0.090105255 -0.14884163 -515.72907 0 1129000 -515.72907 -515.72907 0.00019044075 0.00034563903 0.00092648185 -0.00070079862 -515.72907 0 1129100 -515.72907 -515.72907 -9.9306021e-07 -3.5404897e-06 7.1369157e-07 -1.5238252e-07 -515.72907 0 1129148 -515.72907 -515.72907 1.528421e-08 3.0281614e-08 4.3171037e-08 -2.7600019e-08 -515.72907 0 Loop time of 0.583171 on 1 procs for 595 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.725154774 -515.729072759 -515.729072759 Force two-norm initial, final = 0.992047 5.4019e-11 Force max component initial, final = 0.908781 3.41384e-11 Final line search alpha, max atom move = 1 3.41384e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49515 | 0.49515 | 0.49515 | 0.0 | 84.91 Neigh | 0.023255 | 0.023255 | 0.023255 | 0.0 | 3.99 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 2.82 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.09 Other | | 0.04769 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1129148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129148 -515.63387 -515.63387 417.56749 -269.60076 167.59864 1354.7046 -515.63387 0 1129200 -515.63898 -515.63898 -25.473089 -17.877072 -6.9700074 -51.572186 -515.63898 0 1129300 -515.6391 -515.6391 7.6289883 7.3655501 32.695284 -17.173869 -515.6391 0 1129400 -515.6391 -515.6391 1.2340891 4.8594194 0.27381656 -1.4309686 -515.6391 0 1129500 -515.6391 -515.6391 0.013439973 -0.046630794 0.034550114 0.052400599 -515.6391 0 1129584 -515.6391 -515.6391 0.00031088136 0.00060540566 0.00069922461 -0.0003719862 -515.6391 0 Loop time of 0.470935 on 1 procs for 436 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.633865289 -515.639104283 -515.639104283 Force two-norm initial, final = 1.15504 2.44075e-06 Force max component initial, final = 1.07133 5.53086e-07 Final line search alpha, max atom move = 1 5.53086e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37473 | 0.37473 | 0.37473 | 0.0 | 79.57 Neigh | 0.044003 | 0.044003 | 0.044003 | 0.0 | 9.34 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 3.12 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.09 Other | | 0.03703 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1129584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129584 -515.69825 -515.69825 -329.33187 -86.376485 53.422388 -955.0415 -515.69825 0 1129600 -515.70058 -515.70058 141.11752 131.2957 156.35151 135.70535 -515.70058 0 1129700 -515.70093 -515.70093 7.3071273 16.822738 7.0619395 -1.9632951 -515.70093 0 1129800 -515.70094 -515.70094 -0.059157367 0.6363834 -0.32954959 -0.48430592 -515.70094 0 1129896 -515.70094 -515.70094 -0.068721218 0.032923428 -0.12622333 -0.11286375 -515.70094 0 Loop time of 0.349339 on 1 procs for 312 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 = -515.698254674 -515.700940499 -515.700940499 Force two-norm initial, final = 0.794821 0.000145006 Force max component initial, final = 0.755477 9.9818e-05 Final line search alpha, max atom move = 1 9.9818e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27539 | 0.27539 | 0.27539 | 0.0 | 78.83 Neigh | 0.034948 | 0.034948 | 0.034948 | 0.0 | 10.00 Comm | 0.011152 | 0.011152 | 0.011152 | 0.0 | 3.19 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.09 Other | | 0.02746 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1129896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129896 -515.60991 -515.60991 429.18176 -244.88667 198.83403 1333.5979 -515.60991 0 1129900 -515.61214 -515.61214 -1432.8787 -1729.5912 -2307.4257 -261.61938 -515.61214 0 1130000 -515.61489 -515.61489 12.259655 12.596751 -4.4114947 28.593709 -515.61489 0 1130100 -515.61491 -515.61491 1.1849681 1.1970743 1.6867275 0.67110236 -515.61491 0 1130200 -515.61491 -515.61491 -1.4871663 -0.65054041 -1.2312391 -2.5797194 -515.61491 0 1130300 -515.61491 -515.61491 -0.024611918 0.012072293 -0.017114685 -0.068793361 -515.61491 0 1130400 -515.61491 -515.61491 -0.044641123 -0.17293798 -0.0096631461 0.048677755 -515.61491 0 1130482 -515.61491 -515.61491 -0.010314178 0.016594381 -0.074616647 0.027079733 -515.61491 0 Loop time of 0.581685 on 1 procs for 586 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.609905713 -515.614908624 -515.614908624 Force two-norm initial, final = 1.13631 6.53957e-05 Force max component initial, final = 1.05469 5.90255e-05 Final line search alpha, max atom move = 1 5.90255e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47995 | 0.47995 | 0.47995 | 0.0 | 82.51 Neigh | 0.037602 | 0.037602 | 0.037602 | 0.0 | 6.46 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 2.95 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.04633 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1130482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130482 -515.5299 -515.5299 450.65966 -160.74185 189.91062 1322.8102 -515.5299 0 1130500 -515.53401 -515.53401 -339.31072 -517.20741 -200.24705 -300.47769 -515.53401 0 1130600 -515.53471 -515.53471 -24.32182 -28.761901 -16.14752 -28.056041 -515.53471 0 1130700 -515.53472 -515.53472 -0.90896018 -0.35770695 -0.015748054 -2.3534255 -515.53472 0 1130800 -515.53472 -515.53472 -0.18916974 -0.31520113 -0.076288165 -0.17601992 -515.53472 0 1130900 -515.53472 -515.53472 0.041362528 -0.11104824 -0.08145432 0.31659014 -515.53472 0 1131000 -515.53472 -515.53472 0.00016368562 -0.0013708465 -0.00069656558 0.0025584689 -515.53472 0 1131048 -515.53472 -515.53472 3.2462772e-05 0.0012707933 -0.00086915506 -0.00030424989 -515.53472 0 Loop time of 0.568334 on 1 procs for 566 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.529904893 -515.53471904 -515.53471904 Force two-norm initial, final = 1.11521 1.24567e-06 Force max component initial, final = 1.04646 1.00573e-06 Final line search alpha, max atom move = 1 1.00573e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46858 | 0.46858 | 0.46858 | 0.0 | 82.45 Neigh | 0.036626 | 0.036626 | 0.036626 | 0.0 | 6.44 Comm | 0.016783 | 0.016783 | 0.016783 | 0.0 | 2.95 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.04572 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1131048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131048 -515.46216 -515.46216 417.66767 -119.73259 164.35731 1208.3783 -515.46216 0 1131100 -515.46596 -515.46596 -11.059405 -16.682692 -7.736916 -8.7586082 -515.46596 0 1131200 -515.46608 -515.46608 -4.2192068 -6.0755235 -3.2538187 -3.328278 -515.46608 0 1131300 -515.46608 -515.46608 -0.12320048 3.2957894 -2.183029 -1.4823619 -515.46608 0 1131400 -515.46608 -515.46608 0.001476018 -0.0014228364 0.0020342713 0.0038166191 -515.46608 0 1131500 -515.46608 -515.46608 -4.7795838e-06 1.3830871e-05 -3.7668542e-05 9.4989192e-06 -515.46608 0 1131600 -515.46608 -515.46608 -6.304768e-07 -6.6866896e-07 -7.9013108e-07 -4.3263036e-07 -515.46608 0 1131606 -515.46608 -515.46608 -4.3709595e-08 2.9655824e-08 -2.3105879e-08 -1.3767873e-07 -515.46608 0 Loop time of 0.58892 on 1 procs for 558 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.46216188 -515.4660833 -515.4660833 Force two-norm initial, final = 1.01351 1.18334e-10 Force max component initial, final = 0.956234 1.08944e-10 Final line search alpha, max atom move = 1 1.08944e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4899 | 0.4899 | 0.4899 | 0.0 | 83.19 Neigh | 0.031757 | 0.031757 | 0.031757 | 0.0 | 5.39 Comm | 0.017204 | 0.017204 | 0.017204 | 0.0 | 2.92 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.09 Other | | 0.04942 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1131606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131606 -515.40752 -515.40752 345.39713 -119.16672 127.84808 1027.51 -515.40752 0 1131700 -515.41027 -515.41027 -2.5820075 -15.556224 -2.1140119 9.9242139 -515.41027 0 1131800 -515.41028 -515.41028 4.1512087 9.0928476 1.7599953 1.6007831 -515.41028 0 1131900 -515.41029 -515.41029 0.071735603 0.09807447 0.091481066 0.025651272 -515.41029 0 1132000 -515.41029 -515.41029 0.24203223 0.20757531 0.25182481 0.26669656 -515.41029 0 1132071 -515.41029 -515.41029 -0.014906635 -0.025225827 -0.010843787 -0.0086502909 -515.41029 0 Loop time of 0.498122 on 1 procs for 465 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.407520988 -515.410285181 -515.410285181 Force two-norm initial, final = 0.859779 2.29151e-05 Force max component initial, final = 0.813344 1.99741e-05 Final line search alpha, max atom move = 1 1.99741e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41131 | 0.41131 | 0.41131 | 0.0 | 82.57 Neigh | 0.030583 | 0.030583 | 0.030583 | 0.0 | 6.14 Comm | 0.014582 | 0.014582 | 0.014582 | 0.0 | 2.93 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.10 Other | | 0.04107 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132071 -515.36736 -515.36736 306.60084 -21.575635 104.26831 837.10985 -515.36736 0 1132100 -515.36899 -515.36899 14.679506 16.055944 13.977228 14.005344 -515.36899 0 1132200 -515.36916 -515.36916 3.4154324 -1.8375972 10.002302 2.0815919 -515.36916 0 1132300 -515.36917 -515.36917 -0.081524204 -0.20056131 -0.20410625 0.16009494 -515.36917 0 1132400 -515.36917 -515.36917 -0.24927879 -0.27703167 -0.3305711 -0.14023361 -515.36917 0 1132500 -515.36917 -515.36917 0.00010944682 0.00071629471 -4.6951718e-05 -0.00034100252 -515.36917 0 1132510 -515.36917 -515.36917 -4.5923444e-05 -0.00010145933 -7.5991872e-05 3.9680865e-05 -515.36917 0 Loop time of 0.424475 on 1 procs for 439 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.367359678 -515.369165134 -515.369165134 Force two-norm initial, final = 0.694389 3.11844e-07 Force max component initial, final = 0.662795 8.03514e-08 Final line search alpha, max atom move = 1 8.03514e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35921 | 0.35921 | 0.35921 | 0.0 | 84.62 Neigh | 0.018157 | 0.018157 | 0.018157 | 0.0 | 4.28 Comm | 0.012163 | 0.012163 | 0.012163 | 0.0 | 2.87 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.09 Other | | 0.03449 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1132510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132510 -515.3431 -515.3431 223.34988 51.720752 64.142605 554.18627 -515.3431 0 1132600 -515.3439 -515.3439 2.1579899 -6.3504043 5.1766533 7.6477206 -515.3439 0 1132700 -515.3439 -515.3439 0.093217547 0.11096555 0.21389108 -0.045203997 -515.3439 0 1132770 -515.3439 -515.3439 0.059400157 0.076194018 0.03999091 0.062015543 -515.3439 0 Loop time of 0.274462 on 1 procs for 260 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.343100056 -515.343904208 -515.343904208 Force two-norm initial, final = 0.46139 8.5105e-05 Force max component initial, final = 0.438885 6.03501e-05 Final line search alpha, max atom move = 1 6.03501e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22621 | 0.22621 | 0.22621 | 0.0 | 82.42 Neigh | 0.017163 | 0.017163 | 0.017163 | 0.0 | 6.25 Comm | 0.0082436 | 0.0082436 | 0.0082436 | 0.0 | 3.00 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.09 Other | | 0.02254 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1132770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132770 -515.3321 -515.3321 50.912768 -45.228675 12.648358 185.31862 -515.3321 0 1132800 -515.3322 -515.3322 -1.7918904 3.3062841 -4.1457863 -4.536169 -515.3322 0 1132900 -515.33221 -515.33221 -2.5897593 1.8159206 -6.7179856 -2.8672128 -515.33221 0 1133000 -515.33221 -515.33221 0.74199512 -1.6701886 2.0694087 1.8267653 -515.33221 0 1133100 -515.33221 -515.33221 -0.4535107 0.71282028 -1.2072107 -0.86614172 -515.33221 0 1133200 -515.33221 -515.33221 -0.01547984 -0.10799795 0.026028906 0.035529525 -515.33221 0 1133224 -515.33221 -515.33221 -0.010657981 0.027122665 -0.0480034 -0.011093209 -515.33221 0 Loop time of 0.4368 on 1 procs for 454 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.332095443 -515.332209612 -515.332209612 Force two-norm initial, final = 0.159547 4.94252e-05 Force max component initial, final = 0.146785 3.80237e-05 Final line search alpha, max atom move = 1 3.80237e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37501 | 0.37501 | 0.37501 | 0.0 | 85.85 Neigh | 0.013419 | 0.013419 | 0.013419 | 0.0 | 3.07 Comm | 0.012134 | 0.012134 | 0.012134 | 0.0 | 2.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.10 Other | | 0.03571 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1133224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133224 -515.33322 -515.33322 -12.666365 14.179712 -15.236655 -36.942151 -515.33322 0 1133300 -515.33322 -515.33322 1.5973519 1.893378 1.7947218 1.1039558 -515.33322 0 1133400 -515.33322 -515.33322 0.0083425972 0.010857461 0.00718142 0.0069889105 -515.33322 0 1133500 -515.33322 -515.33322 1.1044723e-05 0.0001517361 -0.00023893695 0.00012033501 -515.33322 0 1133569 -515.33322 -515.33322 -2.5346086e-06 -2.442922e-06 -2.6848211e-06 -2.4760827e-06 -515.33322 0 Loop time of 0.335903 on 1 procs for 345 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.333215642 -515.33321883 -515.33321883 Force two-norm initial, final = 0.0343608 4.38722e-09 Force max component initial, final = 0.029262 2.12665e-09 Final line search alpha, max atom move = 1 2.12665e-09 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29679 | 0.29679 | 0.29679 | 0.0 | 88.36 Neigh | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.46 Comm | 0.008882 | 0.008882 | 0.008882 | 0.0 | 2.64 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.10 Other | | 0.02828 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1133569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133569 -515.34675 -515.34675 -69.545743 72.787769 -39.677064 -241.74793 -515.34675 0 1133600 -515.34691 -515.34691 -24.579763 -10.791633 -18.025894 -44.921763 -515.34691 0 1133700 -515.34693 -515.34693 -0.91153914 -1.1482187 -1.490765 -0.095633808 -515.34693 0 1133800 -515.34693 -515.34693 -0.2928579 0.83586782 -0.70889099 -1.0055505 -515.34693 0 1133900 -515.34693 -515.34693 -0.019109632 0.0035301552 -0.054302515 -0.0065565357 -515.34693 0 1134000 -515.34693 -515.34693 -3.5782761e-05 -8.3506013e-05 -1.3054671e-05 -1.0787599e-05 -515.34693 0 1134051 -515.34693 -515.34693 3.1977258e-06 1.1767332e-06 4.1598446e-06 4.2565996e-06 -515.34693 0 Loop time of 0.49275 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.346745061 -515.346934363 -515.346934363 Force two-norm initial, final = 0.211899 6.58041e-09 Force max component initial, final = 0.191488 3.3717e-09 Final line search alpha, max atom move = 1 3.3717e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42033 | 0.42033 | 0.42033 | 0.0 | 85.30 Neigh | 0.017024 | 0.017024 | 0.017024 | 0.0 | 3.45 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 2.84 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.09 Other | | 0.04086 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1134051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134051 -515.37408 -515.37408 -199.55472 -42.512189 -68.418274 -487.7337 -515.37408 0 1134100 -515.37485 -515.37485 5.2988612 32.647599 -26.46332 9.7123044 -515.37485 0 1134200 -515.37487 -515.37487 -0.3655382 -0.40629911 -0.33958148 -0.35073402 -515.37487 0 1134300 -515.37487 -515.37487 0.23131665 0.24044913 0.075029791 0.37847105 -515.37487 0 1134400 -515.37487 -515.37487 0.014629633 0.057646677 0.026611979 -0.040369756 -515.37487 0 1134500 -515.37487 -515.37487 2.6232961e-05 5.1297445e-05 0.00012143686 -9.4035424e-05 -515.37487 0 1134600 -515.37487 -515.37487 6.6477507e-08 4.4494889e-08 7.7894112e-08 7.7043521e-08 -515.37487 0 1134635 -515.37487 -515.37487 -4.8686819e-08 -4.7456407e-08 -3.3678449e-08 -6.4925601e-08 -515.37487 0 Loop time of 0.597206 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 = -515.374078506 -515.374873712 -515.374873712 Force two-norm initial, final = 0.412169 7.03601e-11 Force max component initial, final = 0.386309 5.1424e-11 Final line search alpha, max atom move = 1 5.1424e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50312 | 0.50312 | 0.50312 | 0.0 | 84.25 Neigh | 0.027528 | 0.027528 | 0.027528 | 0.0 | 4.61 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 2.85 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.04884 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1134635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134635 -515.4162 -515.4162 -230.41049 55.75642 -89.257277 -657.73063 -515.4162 0 1134700 -515.41766 -515.41766 -8.1515026 -8.2085374 -6.9931624 -9.2528081 -515.41766 0 1134800 -515.41767 -515.41767 -4.5914072 -12.083686 -0.19844875 -1.4920865 -515.41767 0 1134900 -515.41767 -515.41767 -4.5477339 -4.2513205 -4.8348877 -4.5569934 -515.41767 0 1135000 -515.41768 -515.41768 25.01187 30.209578 11.673247 33.152785 -515.41768 0 1135100 -515.41769 -515.41769 0.3806381 0.75380476 0.26537297 0.12273656 -515.41769 0 1135200 -515.41769 -515.41769 0.061057596 0.018690823 0.17517873 -0.01069676 -515.41769 0 1135289 -515.41769 -515.41769 -0.0049605806 0.0015869115 -0.007653255 -0.0088153983 -515.41769 0 Loop time of 0.663475 on 1 procs for 654 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.416195289 -515.41768588 -515.41768588 Force two-norm initial, final = 0.55628 1.2338e-05 Force max component initial, final = 0.520875 6.98133e-06 Final line search alpha, max atom move = 1 6.98133e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56567 | 0.56567 | 0.56567 | 0.0 | 85.26 Neigh | 0.02211 | 0.02211 | 0.02211 | 0.0 | 3.33 Comm | 0.018941 | 0.018941 | 0.018941 | 0.0 | 2.85 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.09 Other | | 0.05603 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1135289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135289 -515.47144 -515.47144 -257.50973 141.42436 -109.17368 -804.77986 -515.47144 0 1135300 -515.47323 -515.47323 -52.708779 -118.56601 -65.429804 25.869473 -515.47323 0 1135400 -515.47371 -515.47371 8.686592 27.326867 -13.608475 12.341385 -515.47371 0 1135500 -515.47373 -515.47373 0.16821397 0.28571757 1.429503 -1.2105787 -515.47373 0 1135600 -515.47374 -515.47374 -0.30382819 -0.76116343 -0.26843426 0.11811313 -515.47374 0 1135700 -515.47374 -515.47374 0.066646055 0.074028389 0.055512553 0.070397222 -515.47374 0 1135800 -515.47374 -515.47374 0.25742076 -0.2793408 0.34597562 0.70562747 -515.47374 0 1135900 -515.47374 -515.47374 0.02311733 0.021710019 0.015746369 0.031895602 -515.47374 0 1136000 -515.47374 -515.47374 0.00038113176 0.0011417472 -8.3686544e-06 1.001675e-05 -515.47374 0 1136093 -515.47374 -515.47374 -4.3489298e-05 -6.7799416e-05 -3.0323382e-05 -3.2345096e-05 -515.47374 0 Loop time of 0.813074 on 1 procs for 804 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.471435888 -515.473735172 -515.473735172 Force two-norm initial, final = 0.688577 8.77379e-08 Force max component initial, final = 0.63721 5.36673e-08 Final line search alpha, max atom move = 1 5.36673e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67846 | 0.67846 | 0.67846 | 0.0 | 83.44 Neigh | 0.044468 | 0.044468 | 0.044468 | 0.0 | 5.47 Comm | 0.023561 | 0.023561 | 0.023561 | 0.0 | 2.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.06566 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1136093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136093 -515.53809 -515.53809 -326.21592 116.44358 -147.33604 -947.7553 -515.53809 0 1136100 -515.54043 -515.54043 380.40864 147.00269 356.77647 637.44678 -515.54043 0 1136200 -515.54137 -515.54137 -5.19619 -6.5303043 -3.8539257 -5.20434 -515.54137 0 1136300 -515.54138 -515.54138 -1.6124081 0.17387945 -1.1670966 -3.8440072 -515.54138 0 1136400 -515.54138 -515.54138 -1.1281454 -1.0413583 -1.4102679 -0.93280996 -515.54138 0 1136500 -515.54138 -515.54138 0.36149084 0.44633895 0.76466802 -0.12653444 -515.54138 0 1136600 -515.54138 -515.54138 -0.13887224 -0.033487755 -0.1893806 -0.19374837 -515.54138 0 1136665 -515.54138 -515.54138 0.051213541 0.072959133 0.1347387 -0.054057208 -515.54138 0 Loop time of 0.599511 on 1 procs for 572 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 = -515.538093457 -515.541382842 -515.541382842 Force two-norm initial, final = 0.808412 0.000179472 Force max component initial, final = 0.750257 0.000106635 Final line search alpha, max atom move = 1 0.000106635 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50093 | 0.50093 | 0.50093 | 0.0 | 83.56 Neigh | 0.032019 | 0.032019 | 0.032019 | 0.0 | 5.34 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 2.92 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.10 Other | | 0.04833 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 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 : 1136665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136665 -515.61497 -515.61497 -338.00973 165.26342 -165.73925 -1013.5534 -515.61497 0 1136700 -515.61856 -515.61856 -19.061174 5.6889968 -49.204925 -13.667594 -515.61856 0 1136800 -515.61885 -515.61885 4.4303358 -1.9252185 -7.6656624 22.881888 -515.61885 0 1136900 -515.61886 -515.61886 -0.68462123 -2.4736171 0.68275075 -0.26299734 -515.61886 0 1137000 -515.61886 -515.61886 -0.90330958 0.10234996 -1.670393 -1.1418857 -515.61886 0 1137100 -515.61886 -515.61886 0.40380547 0.49185941 0.29977702 0.41977997 -515.61886 0 1137200 -515.61886 -515.61886 0.1543555 0.2629644 -0.041361298 0.24146341 -515.61886 0 1137300 -515.61886 -515.61886 0.59522649 0.22940828 1.1920295 0.36424166 -515.61886 0 1137400 -515.61886 -515.61886 0.0017987704 -0.0044243853 -0.0081279457 0.017948642 -515.61886 0 1137500 -515.61886 -515.61886 0.00012757159 -0.0003479723 -4.7903953e-05 0.00077859103 -515.61886 0 1137600 -515.61886 -515.61886 4.8649718e-06 -2.0726948e-05 -2.0046829e-05 5.5368693e-05 -515.61886 0 1137615 -515.61886 -515.61886 4.6643671e-07 1.4193514e-06 -1.0176433e-06 9.9760201e-07 -515.61886 0 Loop time of 0.967783 on 1 procs for 950 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614973246 -515.618858963 -515.618858963 Force two-norm initial, final = 0.87139 1.95446e-09 Force max component initial, final = 0.802131 1.12285e-09 Final line search alpha, max atom move = 1 1.12285e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80884 | 0.80884 | 0.80884 | 0.0 | 83.58 Neigh | 0.052204 | 0.052204 | 0.052204 | 0.0 | 5.39 Comm | 0.027635 | 0.027635 | 0.027635 | 0.0 | 2.86 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.07804 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137615 -515.69618 -515.69618 -303.93104 243.75009 -168.19381 -987.3494 -515.69618 0 1137700 -515.69994 -515.69994 -8.3281791 -14.503949 -3.093272 -7.3873159 -515.69994 0 1137800 -515.70004 -515.70004 3.5268052 3.3485423 6.0902483 1.1416251 -515.70004 0 1137900 -515.70004 -515.70004 -0.99313238 -1.0194233 -1.2860155 -0.67395824 -515.70004 0 1138000 -515.70004 -515.70004 -0.0054338718 -0.050540173 0.079242278 -0.045003721 -515.70004 0 1138095 -515.70004 -515.70004 7.4489208e-05 -0.00081822429 0.000770975 0.00027071691 -515.70004 0 Loop time of 0.476693 on 1 procs for 480 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 = -515.696180663 -515.700039359 -515.700039359 Force two-norm initial, final = 0.864419 9.33478e-07 Force max component initial, final = 0.78118 6.47109e-07 Final line search alpha, max atom move = 1 6.47109e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39277 | 0.39277 | 0.39277 | 0.0 | 82.40 Neigh | 0.032092 | 0.032092 | 0.032092 | 0.0 | 6.73 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 2.91 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.09 Other | | 0.03744 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1138095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138095 -515.77438 -515.77438 -324.5445 248.02507 -166.32377 -1055.3348 -515.77438 0 1138100 -515.77687 -515.77687 233.52524 437.83809 500.15837 -237.42075 -515.77687 0 1138200 -515.77831 -515.77831 9.4471723 -6.9410818 11.947855 23.334744 -515.77831 0 1138300 -515.77834 -515.77834 2.7764681 1.6233045 5.1343041 1.5717958 -515.77834 0 1138400 -515.77834 -515.77834 1.09577 -0.1397762 1.6781124 1.7489737 -515.77834 0 1138500 -515.77834 -515.77834 0.37574292 0.083404531 0.64040914 0.40341508 -515.77834 0 1138600 -515.77834 -515.77834 0.0013500274 -0.0051030249 0.00094828316 0.0082048239 -515.77834 0 1138602 -515.77834 -515.77834 0.0036381024 -0.0051804324 0.015225857 0.00086888281 -515.77834 0 Loop time of 0.518407 on 1 procs for 507 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.774381361 -515.778337844 -515.778337844 Force two-norm initial, final = 0.909667 1.31221e-05 Force max component initial, final = 0.834761 1.20409e-05 Final line search alpha, max atom move = 1 1.20409e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4201 | 0.4201 | 0.4201 | 0.0 | 81.04 Neigh | 0.042391 | 0.042391 | 0.042391 | 0.0 | 8.18 Comm | 0.015503 | 0.015503 | 0.015503 | 0.0 | 2.99 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.09 Other | | 0.03983 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138602 -515.84206 -515.84206 -252.17931 267.58331 -148.11853 -876.00272 -515.84206 0 1138700 -515.84449 -515.84449 10.430391 -5.1227168 -1.6290605 38.042951 -515.84449 0 1138800 -515.84455 -515.84455 1.1561137 1.6537129 3.285574 -1.4709457 -515.84455 0 1138900 -515.84455 -515.84455 -0.8884695 -0.24648056 -0.96060598 -1.458322 -515.84455 0 1139000 -515.84455 -515.84455 0.47408318 0.3984116 0.73989622 0.28394173 -515.84455 0 1139100 -515.84455 -515.84455 0.0014181028 0.0052184997 -0.0044951524 0.0035309611 -515.84455 0 1139200 -515.84455 -515.84455 -0.00021421927 -2.9409029e-05 -0.00082937946 0.00021613068 -515.84455 0 1139299 -515.84455 -515.84455 -2.1922099e-06 -2.0503353e-06 -6.4085131e-06 1.8822188e-06 -515.84455 0 Loop time of 0.708671 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.84205557 -515.844548294 -515.844548294 Force two-norm initial, final = 0.766448 6.06925e-09 Force max component initial, final = 0.692721 5.0671e-09 Final line search alpha, max atom move = 1 5.0671e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59418 | 0.59418 | 0.59418 | 0.0 | 83.84 Neigh | 0.03621 | 0.03621 | 0.03621 | 0.0 | 5.11 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 2.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.09 Other | | 0.05731 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1139299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139299 -515.88568 -515.88568 -163.15176 231.08493 -117.61761 -602.9226 -515.88568 0 1139300 -515.88575 -515.88575 139.63863 223.10716 114.20383 81.604902 -515.88575 0 1139400 -515.88667 -515.88667 -11.351068 -28.052142 -20.93125 14.930188 -515.88667 0 1139500 -515.88669 -515.88669 0.42341024 0.44739054 0.67916978 0.14367039 -515.88669 0 1139600 -515.88669 -515.88669 0.34171314 0.42148814 0.96638634 -0.36273504 -515.88669 0 1139700 -515.88669 -515.88669 0.013765213 -0.12087599 0.063096452 0.099075175 -515.88669 0 1139800 -515.88669 -515.88669 0.00072363091 -0.0019067621 0.0039076677 0.0001699871 -515.88669 0 1139900 -515.88669 -515.88669 0.00023597939 0.0001964449 0.00033516912 0.00017632416 -515.88669 0 1140000 -515.88669 -515.88669 6.146687e-05 4.2825819e-05 6.219252e-05 7.938227e-05 -515.88669 0 1140100 -515.88669 -515.88669 -9.9661358e-09 1.5622627e-08 -9.6625592e-10 -4.4554778e-08 -515.88669 0 1140179 -515.88669 -515.88669 -7.6970193e-10 -2.1198203e-09 3.308569e-10 -5.2014243e-10 -515.88669 0 Loop time of 0.89055 on 1 procs for 880 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885683223 -515.886687139 -515.886687139 Force two-norm initial, final = 0.536231 5.31491e-12 Force max component initial, final = 0.476687 1.69598e-12 Final line search alpha, max atom move = 1 1.69598e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75346 | 0.75346 | 0.75346 | 0.0 | 84.61 Neigh | 0.037383 | 0.037383 | 0.037383 | 0.0 | 4.20 Comm | 0.025833 | 0.025833 | 0.025833 | 0.0 | 2.90 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.09 Other | | 0.0729 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140179 -515.89459 -515.89459 -52.969901 117.10741 -135.54 -140.47711 -515.89459 0 1140200 -515.89463 -515.89463 15.024208 12.238617 34.716311 -1.8823041 -515.89463 0 1140300 -515.89463 -515.89463 2.1640348 3.7489122 2.9444043 -0.20121218 -515.89463 0 1140400 -515.89463 -515.89463 1.0885536 0.39794742 1.8852463 0.982467 -515.89463 0 1140500 -515.89463 -515.89463 0.48672761 0.80941526 0.30389651 0.34687106 -515.89463 0 1140600 -515.89463 -515.89463 0.0057799534 -0.0088979426 -0.024537256 0.050775058 -515.89463 0 1140625 -515.89463 -515.89463 -0.0020162108 -0.0031065157 -0.0040705155 0.0011283988 -515.89463 0 Loop time of 0.465818 on 1 procs for 446 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894593911 -515.894633623 -515.894633623 Force two-norm initial, final = 0.181007 4.23266e-06 Force max component initial, final = 0.111052 3.21799e-06 Final line search alpha, max atom move = 1 3.21799e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40297 | 0.40297 | 0.40297 | 0.0 | 86.51 Neigh | 0.009203 | 0.009203 | 0.009203 | 0.0 | 1.98 Comm | 0.012848 | 0.012848 | 0.012848 | 0.0 | 2.76 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.10 Other | | 0.04023 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140625 -515.8636 -515.8636 125.71787 45.246563 -75.838935 407.74599 -515.8636 0 1140700 -515.8642 -515.8642 -4.1131413 -5.7539672 -2.6285415 -3.9569152 -515.8642 0 1140800 -515.86421 -515.86421 0.7649287 1.2056028 0.78895184 0.30023148 -515.86421 0 1140900 -515.86421 -515.86421 -0.010332755 0.085591064 -0.041545314 -0.075044015 -515.86421 0 1141000 -515.86421 -515.86421 0.00094439696 0.013561815 0.01840166 -0.029130284 -515.86421 0 1141012 -515.86421 -515.86421 -0.0066779256 -0.0070649458 -0.0066522604 -0.0063165707 -515.86421 0 Loop time of 0.397934 on 1 procs for 387 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863595706 -515.864210094 -515.864210094 Force two-norm initial, final = 0.35187 1.04034e-05 Force max component initial, final = 0.322328 5.58548e-06 Final line search alpha, max atom move = 1 5.58548e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33563 | 0.33563 | 0.33563 | 0.0 | 84.34 Neigh | 0.017857 | 0.017857 | 0.017857 | 0.0 | 4.49 Comm | 0.011425 | 0.011425 | 0.011425 | 0.0 | 2.87 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.09 Other | | 0.03259 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1141012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141012 -515.79655 -515.79655 293.52558 -32.662168 -12.897906 926.13682 -515.79655 0 1141100 -515.79924 -515.79924 -26.833461 -54.671743 -17.11057 -8.7180691 -515.79924 0 1141200 -515.79929 -515.79929 2.9040669 -3.9357968 5.6766907 6.9713067 -515.79929 0 1141300 -515.79929 -515.79929 -1.0834757 0.78874333 -0.027694782 -4.0114756 -515.79929 0 1141400 -515.79929 -515.79929 0.15817674 0.20562995 0.091937705 0.17696258 -515.79929 0 1141500 -515.79929 -515.79929 -0.014843286 -0.018363832 -0.019553292 -0.0066127356 -515.79929 0 1141600 -515.79929 -515.79929 0.00038471111 0.00038483456 -0.00020534385 0.00097464262 -515.79929 0 1141700 -515.79929 -515.79929 6.0798739e-06 9.4233349e-06 5.7287826e-06 3.087504e-06 -515.79929 0 1141788 -515.79929 -515.79929 6.5612051e-08 5.1772577e-08 8.3473595e-08 6.1589982e-08 -515.79929 0 Loop time of 0.819993 on 1 procs for 776 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796554512 -515.799293791 -515.799293791 Force two-norm initial, final = 0.775895 1.22481e-10 Force max component initial, final = 0.732182 6.60048e-11 Final line search alpha, max atom move = 1 6.60048e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68055 | 0.68055 | 0.68055 | 0.0 | 83.00 Neigh | 0.04895 | 0.04895 | 0.04895 | 0.0 | 5.97 Comm | 0.023701 | 0.023701 | 0.023701 | 0.0 | 2.89 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.09 Other | | 0.06591 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141788 -515.704 -515.704 419.24661 -99.589307 39.977632 1317.3515 -515.704 0 1141800 -515.70836 -515.70836 -131.87896 55.730486 13.788315 -465.15568 -515.70836 0 1141900 -515.70937 -515.70937 -5.2867993 -4.7453447 -7.2823012 -3.8327518 -515.70937 0 1142000 -515.70938 -515.70938 1.1219316 -0.85982123 -0.77814658 5.0037626 -515.70938 0 1142100 -515.70938 -515.70938 -0.26161149 -0.11031413 -0.27397298 -0.40054737 -515.70938 0 1142142 -515.70938 -515.70938 0.00040740619 -0.011772178 0.0085562925 0.0044381041 -515.70938 0 Loop time of 0.373236 on 1 procs for 354 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704004351 -515.709377758 -515.709377758 Force two-norm initial, final = 1.1042 1.61763e-05 Force max component initial, final = 1.04167 9.31263e-06 Final line search alpha, max atom move = 1 9.31263e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29611 | 0.29611 | 0.29611 | 0.0 | 79.34 Neigh | 0.037094 | 0.037094 | 0.037094 | 0.0 | 9.94 Comm | 0.011553 | 0.011553 | 0.011553 | 0.0 | 3.10 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.08 Other | | 0.02811 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1142142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142142 -515.59881 -515.59881 489.31716 -141.18992 75.428256 1533.7131 -515.59881 0 1142200 -515.60596 -515.60596 -7.7912182 36.293801 -37.358853 -22.308603 -515.60596 0 1142300 -515.60612 -515.60612 -3.1329871 -12.673838 12.660752 -9.3858746 -515.60612 0 1142400 -515.60612 -515.60612 -1.8425058 -4.2241542 -2.7817775 1.4784143 -515.60612 0 1142500 -515.60612 -515.60612 1.1253206 0.19835723 1.5213488 1.6562557 -515.60612 0 1142600 -515.60612 -515.60612 0.26066872 0.24675537 0.11951682 0.41573398 -515.60612 0 1142700 -515.60612 -515.60612 0.0078008967 -0.025063262 0.069665609 -0.021199657 -515.60612 0 1142800 -515.60612 -515.60612 0.0035353767 0.010456071 -0.016734858 0.016884917 -515.60612 0 1142900 -515.60612 -515.60612 -0.00092601002 -0.0015173761 -0.00033697252 -0.00092368144 -515.60612 0 1142938 -515.60612 -515.60612 -1.5710967e-06 -1.699751e-05 -2.5047266e-05 3.7331486e-05 -515.60612 0 Loop time of 0.833247 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 = -515.598811298 -515.606123833 -515.606123833 Force two-norm initial, final = 1.28817 3.99412e-08 Force max component initial, final = 1.21309 2.95235e-08 Final line search alpha, max atom move = 1 2.95235e-08 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70737 | 0.70737 | 0.70737 | 0.0 | 84.89 Neigh | 0.031324 | 0.031324 | 0.031324 | 0.0 | 3.76 Comm | 0.023453 | 0.023453 | 0.023453 | 0.0 | 2.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.10 Other | | 0.07014 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1142938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142938 -515.49226 -515.49226 528.64142 -143.44716 102.1585 1627.2129 -515.49226 0 1143000 -515.5002 -515.5002 24.77743 77.622729 -1.135477 -2.1549609 -515.5002 0 1143100 -515.50037 -515.50037 2.4927408 -4.8465521 4.2055778 8.1191966 -515.50037 0 1143200 -515.50037 -515.50037 -2.6806823 -6.0682344 -1.4132098 -0.56060258 -515.50037 0 1143300 -515.50037 -515.50037 -0.4050436 -0.3814636 -0.2870219 -0.54664529 -515.50037 0 1143400 -515.50037 -515.50037 -0.11562207 -0.23989632 -0.2059677 0.098997821 -515.50037 0 1143500 -515.50037 -515.50037 -0.0037624935 -0.0015045498 -0.0018164011 -0.0079665294 -515.50037 0 1143600 -515.50037 -515.50037 -0.00097377774 -0.0019860964 -0.00012843839 -0.00080679846 -515.50037 0 1143700 -515.50037 -515.50037 -2.0102809e-05 -3.0996074e-05 -3.4993162e-05 5.6808112e-06 -515.50037 0 1143747 -515.50037 -515.50037 6.8320286e-06 4.1293596e-06 2.4824985e-06 1.3884228e-05 -515.50037 0 Loop time of 0.857361 on 1 procs for 809 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.492257837 -515.500371167 -515.500371167 Force two-norm initial, final = 1.36571 1.16468e-08 Force max component initial, final = 1.28749 1.09843e-08 Final line search alpha, max atom move = 1 1.09843e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72092 | 0.72092 | 0.72092 | 0.0 | 84.09 Neigh | 0.040059 | 0.040059 | 0.040059 | 0.0 | 4.67 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 2.86 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.09 Other | | 0.07086 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1143747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143747 -515.39283 -515.39283 532.14885 -118.57211 107.03483 1607.9838 -515.39283 0 1143800 -515.4004 -515.4004 -60.317124 -94.185024 40.683569 -127.44992 -515.4004 0 1143900 -515.40068 -515.40068 -0.84717932 0.1591354 -2.8741202 0.17344682 -515.40068 0 1144000 -515.40068 -515.40068 1.7606338 1.8525902 -0.46546552 3.8947766 -515.40068 0 1144100 -515.40068 -515.40068 0.33600104 2.7410676 -7.0102915 5.277227 -515.40068 0 1144200 -515.40068 -515.40068 -0.018283973 0.02643289 -0.050937108 -0.030347701 -515.40068 0 1144231 -515.40068 -515.40068 0.018732984 0.011413809 0.018150295 0.026634849 -515.40068 0 Loop time of 0.511076 on 1 procs for 484 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.392825499 -515.400681442 -515.400681442 Force two-norm initial, final = 1.34626 3.07947e-05 Force max component initial, final = 1.27278 2.10808e-05 Final line search alpha, max atom move = 1 2.10808e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4133 | 0.4133 | 0.4133 | 0.0 | 80.87 Neigh | 0.041213 | 0.041213 | 0.041213 | 0.0 | 8.06 Comm | 0.015697 | 0.015697 | 0.015697 | 0.0 | 3.07 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.08 Other | | 0.04034 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1144231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144231 -515.3065 -515.3065 445.67793 -161.29287 42.944864 1455.3818 -515.3065 0 1144300 -515.31254 -515.31254 -9.8162459 13.972253 -19.777371 -23.64362 -515.31254 0 1144400 -515.3126 -515.3126 2.883035 -0.60747417 1.4905982 7.7659811 -515.3126 0 1144500 -515.31261 -515.31261 2.8720011 3.8475538 2.2218612 2.5465881 -515.31261 0 1144600 -515.31261 -515.31261 2.8417455 0.099861389 5.4652587 2.9601165 -515.31261 0 1144700 -515.31261 -515.31261 0.57110597 0.61363996 0.8793432 0.22033476 -515.31261 0 1144800 -515.31261 -515.31261 0.097612171 -0.014267304 0.19978617 0.10731764 -515.31261 0 1144900 -515.31261 -515.31261 0.24634879 0.55109123 0.18143325 0.0065218847 -515.31261 0 1144986 -515.31261 -515.31261 0.0010283262 -0.0083665519 0.011408062 4.3468665e-05 -515.31261 0 Loop time of 0.76532 on 1 procs for 755 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.306504171 -515.312606062 -515.312606062 Force two-norm initial, final = 1.21846 2.24497e-05 Force max component initial, final = 1.15248 9.03669e-06 Final line search alpha, max atom move = 1 9.03669e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64865 | 0.64865 | 0.64865 | 0.0 | 84.76 Neigh | 0.031912 | 0.031912 | 0.031912 | 0.0 | 4.17 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 2.81 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.0624 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1144986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144986 -515.23214 -515.23214 335.18589 -184.0383 4.90068 1184.6953 -515.23214 0 1145000 -515.23576 -515.23576 -147.02769 3.0065346 -169.369 -274.72061 -515.23576 0 1145100 -515.23642 -515.23642 1.7131874 9.6571901 -2.2391024 -2.2785255 -515.23642 0 1145200 -515.23642 -515.23642 -0.08921039 -3.4692663 -1.4629458 4.6645809 -515.23642 0 1145300 -515.23642 -515.23642 0.52309288 -0.11876484 1.3503898 0.33765369 -515.23642 0 1145368 -515.23642 -515.23642 -0.0096491288 0.00028968034 -0.0407828 0.011545733 -515.23642 0 Loop time of 0.437848 on 1 procs for 382 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 = -515.232137534 -515.236422926 -515.236422926 Force two-norm initial, final = 1.00036 7.63687e-05 Force max component initial, final = 0.938445 3.23145e-05 Final line search alpha, max atom move = 1 3.23145e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35327 | 0.35327 | 0.35327 | 0.0 | 80.68 Neigh | 0.035411 | 0.035411 | 0.035411 | 0.0 | 8.09 Comm | 0.013157 | 0.013157 | 0.013157 | 0.0 | 3.01 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.10 Other | | 0.03551 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1145368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145368 -515.17068 -515.17068 287.3695 -119.19629 3.0856931 978.2191 -515.17068 0 1145400 -515.17348 -515.17348 4.5017021 11.243728 60.384086 -58.122708 -515.17348 0 1145500 -515.17365 -515.17365 -1.9396799 -1.2409562 -2.3940326 -2.1840508 -515.17365 0 1145600 -515.17366 -515.17366 -2.8219774 -0.81001464 -6.0790604 -1.5768573 -515.17366 0 1145700 -515.17366 -515.17366 -0.10483617 -0.064750117 -0.13696524 -0.11279316 -515.17366 0 1145800 -515.17366 -515.17366 -0.23791447 0.050651667 -0.23172268 -0.53267241 -515.17366 0 1145900 -515.17366 -515.17366 -0.0017357609 -0.0026095147 -0.0010936044 -0.0015041636 -515.17366 0 1146000 -515.17366 -515.17366 -4.4562953e-06 7.9485871e-06 7.5932459e-06 -2.8910719e-05 -515.17366 0 1146100 -515.17366 -515.17366 6.7987505e-07 9.8496707e-07 7.235154e-07 3.3114268e-07 -515.17366 0 1146180 -515.17366 -515.17366 -8.8836888e-09 -5.1422378e-08 5.2381552e-09 1.9533156e-08 -515.17366 0 Loop time of 0.819758 on 1 procs for 812 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.170681707 -515.1736565 -515.1736565 Force two-norm initial, final = 0.823292 4.40383e-11 Force max component initial, final = 0.775099 4.07567e-11 Final line search alpha, max atom move = 1 4.07567e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69776 | 0.69776 | 0.69776 | 0.0 | 85.12 Neigh | 0.030728 | 0.030728 | 0.030728 | 0.0 | 3.75 Comm | 0.022738 | 0.022738 | 0.022738 | 0.0 | 2.77 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.10 Other | | 0.0676 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1146180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146180 -515.12364 -515.12364 244.40394 -41.749614 1.9603114 773.00111 -515.12364 0 1146200 -515.12528 -515.12528 26.616154 23.559958 39.434936 16.853567 -515.12528 0 1146300 -515.12551 -515.12551 -4.221352 3.6867616 -5.3333663 -11.017451 -515.12551 0 1146400 -515.12551 -515.12551 0.54293335 0.3295765 0.59764397 0.70157959 -515.12551 0 1146500 -515.12551 -515.12551 0.058685617 0.1098012 0.027197128 0.039058518 -515.12551 0 1146541 -515.12551 -515.12551 0.012590567 0.016314569 0.01760752 0.0038496111 -515.12551 0 Loop time of 0.382157 on 1 procs for 361 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 = -515.123636522 -515.12550934 -515.12550934 Force two-norm initial, final = 0.646988 2.06819e-05 Force max component initial, final = 0.61264 1.39578e-05 Final line search alpha, max atom move = 1 1.39578e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31387 | 0.31387 | 0.31387 | 0.0 | 82.13 Neigh | 0.026155 | 0.026155 | 0.026155 | 0.0 | 6.84 Comm | 0.011149 | 0.011149 | 0.011149 | 0.0 | 2.92 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.09 Other | | 0.03056 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1146541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146541 -515.09177 -515.09177 203.93204 47.937849 0.1616544 563.69662 -515.09177 0 1146600 -515.09274 -515.09274 0.0026276068 -20.102033 39.73093 -19.621014 -515.09274 0 1146700 -515.09278 -515.09278 -0.49234294 -0.51626851 -0.49889949 -0.46186082 -515.09278 0 1146800 -515.09278 -515.09278 0.10074574 0.25588932 0.053389106 -0.0070412035 -515.09278 0 1146900 -515.09278 -515.09278 0.022748128 0.022778161 0.02445173 0.021014492 -515.09278 0 1147000 -515.09278 -515.09278 0.00019425893 0.00097558539 -0.00048973077 9.6922186e-05 -515.09278 0 1147100 -515.09278 -515.09278 -1.9845993e-07 2.275492e-07 6.5697028e-07 -1.4798993e-06 -515.09278 0 1147200 -515.09278 -515.09278 3.647888e-08 7.7808509e-08 3.1861078e-08 -2.3294632e-10 -515.09278 0 1147300 -515.09278 -515.09278 3.6679648e-10 7.1810923e-09 5.7421555e-10 -6.6549184e-09 -515.09278 0 1147311 -515.09278 -515.09278 -3.0100589e-08 -3.5665927e-08 -3.4207143e-08 -2.0428696e-08 -515.09278 0 Loop time of 1.08318 on 1 procs for 770 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 = -515.091768862 -515.092775768 -515.092775768 Force two-norm initial, final = 0.472563 4.32262e-11 Force max component initial, final = 0.446847 2.82767e-11 Final line search alpha, max atom move = 1 2.82767e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93644 | 0.93644 | 0.93644 | 0.0 | 86.45 Neigh | 0.03435 | 0.03435 | 0.03435 | 0.0 | 3.17 Comm | 0.023482 | 0.023482 | 0.023482 | 0.0 | 2.17 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.07 Other | | 0.08796 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1147311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147311 -515.07471 -515.07471 95.579946 -14.253367 -4.7271624 305.72037 -515.07471 0 1147400 -515.07501 -515.07501 4.0618679 16.855251 -5.0568854 0.38723817 -515.07501 0 1147500 -515.07501 -515.07501 -0.099721757 -2.3776437 2.6602494 -0.58177098 -515.07501 0 1147600 -515.07501 -515.07501 -0.53187571 -2.0812098 0.065090474 0.42049217 -515.07501 0 1147700 -515.07501 -515.07501 -0.014548574 -0.27978662 0.14337705 0.092763847 -515.07501 0 1147800 -515.07501 -515.07501 0.002671446 -0.00048894164 0.0042524113 0.0042508685 -515.07501 0 1147842 -515.07501 -515.07501 -0.00021170584 -0.00095786065 0.00083482124 -0.0005120781 -515.07501 0 Loop time of 0.564021 on 1 procs for 531 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 = -515.074711571 -515.075013837 -515.075013837 Force two-norm initial, final = 0.255978 1.31442e-06 Force max component initial, final = 0.242387 7.59495e-07 Final line search alpha, max atom move = 1 7.59495e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47065 | 0.47065 | 0.47065 | 0.0 | 83.45 Neigh | 0.03012 | 0.03012 | 0.03012 | 0.0 | 5.34 Comm | 0.014722 | 0.014722 | 0.014722 | 0.0 | 2.61 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.09 Other | | 0.04793 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1147842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147842 -515.06997 -515.06997 17.853815 -10.795402 -9.4884036 73.845251 -515.06997 0 1147900 -515.06999 -515.06999 -6.5275513 -9.4883068 -1.6601258 -8.4342215 -515.06999 0 1148000 -515.06999 -515.06999 -0.041183871 -0.075494779 -0.030429975 -0.01762686 -515.06999 0 1148100 -515.06999 -515.06999 -0.01939431 -0.024298467 -0.0078025311 -0.02608193 -515.06999 0 1148110 -515.06999 -515.06999 -0.027156952 -0.0080738675 -0.048502061 -0.024894928 -515.06999 0 Loop time of 0.296032 on 1 procs for 268 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 = -515.069973009 -515.069992318 -515.069992318 Force two-norm initial, final = 0.0631722 4.4416e-05 Force max component initial, final = 0.0585522 3.84583e-05 Final line search alpha, max atom move = 1 3.84583e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2554 | 0.2554 | 0.2554 | 0.0 | 86.27 Neigh | 0.0048056 | 0.0048056 | 0.0048056 | 0.0 | 1.62 Comm | 0.0068941 | 0.0068941 | 0.0068941 | 0.0 | 2.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.09 Other | | 0.02863 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1148110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148110 -515.07758 -515.07758 -37.440957 39.800169 -13.414434 -138.70861 -515.07758 0 1148200 -515.07764 -515.07764 -0.39915818 0.30088914 -0.043739201 -1.4546245 -515.07764 0 1148300 -515.07764 -515.07764 -0.0023741787 0.017617747 -0.019074044 -0.0056662393 -515.07764 0 1148400 -515.07764 -515.07764 0.0040987963 0.0058673442 0.0030998689 0.0033291758 -515.07764 0 1148404 -515.07764 -515.07764 -0.00093531157 0.00067756414 -0.0011444077 -0.0023390911 -515.07764 0 Loop time of 0.336682 on 1 procs for 294 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 = -515.077582043 -515.077642151 -515.077642151 Force two-norm initial, final = 0.120155 2.83052e-06 Force max component initial, final = 0.109985 1.85473e-06 Final line search alpha, max atom move = 1 1.85473e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28647 | 0.28647 | 0.28647 | 0.0 | 85.09 Neigh | 0.012859 | 0.012859 | 0.012859 | 0.0 | 3.82 Comm | 0.0088971 | 0.0088971 | 0.0088971 | 0.0 | 2.64 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.09 Other | | 0.02809 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148404 -515.09793 -515.09793 -128.99385 2.6254636 -17.907807 -371.69922 -515.09793 0 1148500 -515.09838 -515.09838 1.0955981 0.52799003 -0.85216315 3.6109674 -515.09838 0 1148600 -515.09838 -515.09838 -0.57878941 -0.32815311 -1.0908196 -0.31739551 -515.09838 0 1148700 -515.09838 -515.09838 -0.19473286 -0.091623884 -0.21654861 -0.27602608 -515.09838 0 1148800 -515.09838 -515.09838 -4.1455575e-05 -0.00012203161 0.0020606675 -0.0020630027 -515.09838 0 1148900 -515.09838 -515.09838 2.1083534e-08 2.079396e-08 1.8100246e-08 2.4356396e-08 -515.09838 0 1148985 -515.09838 -515.09838 1.0095166e-09 -4.4809804e-09 -2.0599533e-09 9.5694833e-09 -515.09838 0 Loop time of 0.621661 on 1 procs for 581 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.097927128 -515.098378214 -515.098378214 Force two-norm initial, final = 0.310332 2.39048e-11 Force max component initial, final = 0.294717 7.77527e-12 Final line search alpha, max atom move = 1 7.77527e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53185 | 0.53185 | 0.53185 | 0.0 | 85.55 Neigh | 0.016944 | 0.016944 | 0.016944 | 0.0 | 2.73 Comm | 0.017379 | 0.017379 | 0.017379 | 0.0 | 2.80 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.05481 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1148985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148985 -515.13344 -515.13344 -209.44011 -15.101921 -20.395628 -592.82279 -515.13344 0 1149000 -515.13447 -515.13447 0.63507925 -11.730218 -15.020684 28.65614 -515.13447 0 1149100 -515.13461 -515.13461 7.2118623 17.233144 4.2099632 0.19247953 -515.13461 0 1149200 -515.13461 -515.13461 -0.39781232 -0.10595402 -3.4310398 2.3435568 -515.13461 0 1149300 -515.13461 -515.13461 -0.31098403 -1.9211675 1.4839493 -0.49573384 -515.13461 0 1149400 -515.13461 -515.13461 0.0025933212 0.085326118 -0.31337318 0.23582703 -515.13461 0 1149500 -515.13461 -515.13461 -0.00051168199 -0.00037235466 -0.00041724397 -0.00074544733 -515.13461 0 1149505 -515.13461 -515.13461 -0.0014963875 0.0011464623 -0.0076331681 0.0019975435 -515.13461 0 Loop time of 0.592659 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.133438928 -515.134614246 -515.134614246 Force two-norm initial, final = 0.49529 6.43659e-06 Force max component initial, final = 0.469992 6.05047e-06 Final line search alpha, max atom move = 1 6.05047e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49693 | 0.49693 | 0.49693 | 0.0 | 83.85 Neigh | 0.025156 | 0.025156 | 0.025156 | 0.0 | 4.24 Comm | 0.017333 | 0.017333 | 0.017333 | 0.0 | 2.92 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.10 Other | | 0.05252 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 49 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 : 1149505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149505 -515.18417 -515.18417 -241.24256 68.030239 -20.211973 -771.54596 -515.18417 0 1149600 -515.1862 -515.1862 0.19858752 -2.4545728 7.3235444 -4.2732091 -515.1862 0 1149700 -515.18621 -515.18621 -0.54944375 -1.2311102 -0.018716049 -0.39850506 -515.18621 0 1149800 -515.18621 -515.18621 -0.21209136 0.029870448 -0.13344838 -0.53269613 -515.18621 0 1149900 -515.18621 -515.18621 0.4400026 0.45092019 0.5637259 0.30536171 -515.18621 0 1150000 -515.18621 -515.18621 0.049243039 0.15989924 -0.057956251 0.045786126 -515.18621 0 1150100 -515.18621 -515.18621 0.11554251 0.21008815 0.047472074 0.089067306 -515.18621 0 1150165 -515.18621 -515.18621 -0.016034712 -0.022244865 -0.010405235 -0.015454035 -515.18621 0 Loop time of 0.70828 on 1 procs for 660 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.18416625 -515.186209114 -515.186209114 Force two-norm initial, final = 0.647195 2.86286e-05 Force max component initial, final = 0.611575 1.76283e-05 Final line search alpha, max atom move = 1 1.76283e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58763 | 0.58763 | 0.58763 | 0.0 | 82.97 Neigh | 0.0384 | 0.0384 | 0.0384 | 0.0 | 5.42 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 2.95 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.06056 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1150165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150165 -515.24924 -515.24924 -271.18721 139.28091 -18.310782 -934.53177 -515.24924 0 1150200 -515.25214 -515.25214 68.737724 11.502513 121.9729 72.737763 -515.25214 0 1150300 -515.25232 -515.25232 -1.3426543 -0.19540588 -3.4801121 -0.35244482 -515.25232 0 1150400 -515.25232 -515.25232 -0.69124664 -1.4636358 -0.40333093 -0.20677323 -515.25232 0 1150500 -515.25232 -515.25232 -0.32006446 -0.34780389 -0.23672532 -0.37566415 -515.25232 0 1150600 -515.25232 -515.25232 -0.048759549 -0.097183768 0.1249228 -0.17401768 -515.25232 0 1150700 -515.25232 -515.25232 -0.090812017 -0.15502699 -0.10269692 -0.014712143 -515.25232 0 1150800 -515.25232 -515.25232 -0.042826284 -0.034139255 -0.0685107 -0.025828896 -515.25232 0 1150900 -515.25232 -515.25232 -0.015067716 -0.011691756 -0.013033362 -0.020478028 -515.25232 0 1151000 -515.25232 -515.25232 -6.2879683e-06 -2.6621677e-05 3.1353708e-06 4.6224012e-06 -515.25232 0 1151025 -515.25232 -515.25232 2.2199843e-07 9.7022737e-07 8.0051565e-07 -1.1047477e-06 -515.25232 0 Loop time of 0.864986 on 1 procs for 860 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.249241619 -515.252321776 -515.252321776 Force two-norm initial, final = 0.789618 1.4483e-09 Force max component initial, final = 0.74061 8.75558e-10 Final line search alpha, max atom move = 1 8.75558e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73924 | 0.73924 | 0.73924 | 0.0 | 85.46 Neigh | 0.02773 | 0.02773 | 0.02773 | 0.0 | 3.21 Comm | 0.024351 | 0.024351 | 0.024351 | 0.0 | 2.82 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.09 Other | | 0.0727 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1151025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151025 -515.32744 -515.32744 -295.05603 200.10638 -13.212115 -1072.0624 -515.32744 0 1151100 -515.33153 -515.33153 -19.575282 -12.783469 -16.101064 -29.841314 -515.33153 0 1151200 -515.33162 -515.33162 2.3243788 0.49320837 3.2221649 3.2577631 -515.33162 0 1151300 -515.33162 -515.33162 1.4179123 1.3512877 1.3597178 1.5427313 -515.33162 0 1151400 -515.33162 -515.33162 0.31882888 -1.9402263 2.6917633 0.20494964 -515.33162 0 1151500 -515.33162 -515.33162 0.16228709 0.29459041 0.037296231 0.15497464 -515.33162 0 1151600 -515.33162 -515.33162 0.018524064 0.090689976 0.0014226862 -0.03654047 -515.33162 0 1151700 -515.33162 -515.33162 0.0012386619 -0.00051555385 0.00141803 0.0028135096 -515.33162 0 1151719 -515.33162 -515.33162 -0.0055613567 -0.021062662 0.0046387274 -0.00026013555 -515.33162 0 Loop time of 0.761734 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 = -515.327443802 -515.331622789 -515.331622789 Force two-norm initial, final = 0.911783 1.7274e-05 Force max component initial, final = 0.849391 1.66816e-05 Final line search alpha, max atom move = 1 1.66816e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64609 | 0.64609 | 0.64609 | 0.0 | 84.82 Neigh | 0.024834 | 0.024834 | 0.024834 | 0.0 | 3.26 Comm | 0.022278 | 0.022278 | 0.022278 | 0.0 | 2.92 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.10 Other | | 0.06763 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1151719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151719 -515.41708 -515.41708 -384.02626 136.26026 -67.061067 -1221.278 -515.41708 0 1151800 -515.42256 -515.42256 -0.775254 -9.4490546 -28.963825 36.087118 -515.42256 0 1151900 -515.42263 -515.42263 -0.014301742 -0.32611713 0.21660176 0.066610146 -515.42263 0 1152000 -515.42263 -515.42263 0.047782125 0.149101 0.00042187712 -0.0061765011 -515.42263 0 1152100 -515.42263 -515.42263 -0.0037587619 -0.018851886 -0.00032055673 0.0078961574 -515.42263 0 1152200 -515.42263 -515.42263 1.1762847e-05 1.8417957e-05 -1.7022387e-05 3.3892972e-05 -515.42263 0 1152300 -515.42263 -515.42263 1.6115289e-08 1.0342126e-08 1.8265348e-08 1.9738395e-08 -515.42263 0 1152344 -515.42263 -515.42263 1.6161426e-08 2.2827419e-08 5.7678533e-09 1.9889005e-08 -515.42263 0 Loop time of 0.665649 on 1 procs for 625 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.41708071 -515.422633096 -515.422633096 Force two-norm initial, final = 1.03092 2.68009e-11 Force max component initial, final = 0.967349 1.80733e-11 Final line search alpha, max atom move = 1 1.80733e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54645 | 0.54645 | 0.54645 | 0.0 | 82.09 Neigh | 0.042216 | 0.042216 | 0.042216 | 0.0 | 6.34 Comm | 0.019971 | 0.019971 | 0.019971 | 0.0 | 3.00 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.05629 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152344 -515.51662 -515.51662 -453.30651 101.09444 -108.70511 -1352.3089 -515.51662 0 1152400 -515.52301 -515.52301 -11.54085 56.860564 80.182625 -171.66574 -515.52301 0 1152500 -515.5232 -515.5232 3.5685924 3.931021 1.6133516 5.1614045 -515.5232 0 1152600 -515.52321 -515.52321 1.7194771 -0.13911818 2.1553042 3.1422454 -515.52321 0 1152700 -515.52321 -515.52321 0.091734088 0.90082535 -0.46803504 -0.15758804 -515.52321 0 1152800 -515.52321 -515.52321 0.0014070321 0.0020757037 0.0019680348 0.0001773577 -515.52321 0 1152900 -515.52321 -515.52321 4.5561839e-05 7.5428697e-05 -0.0001572523 0.00021850912 -515.52321 0 1153000 -515.52321 -515.52321 5.5172794e-06 5.9823244e-06 6.4791888e-06 4.0903251e-06 -515.52321 0 1153100 -515.52321 -515.52321 -2.7753004e-07 -2.1756366e-07 -3.8886682e-07 -2.2615963e-07 -515.52321 0 1153145 -515.52321 -515.52321 2.9622832e-09 2.6465589e-09 1.8236154e-08 -1.1995864e-08 -515.52321 0 Loop time of 0.880487 on 1 procs for 801 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.516618125 -515.523210177 -515.523210177 Force two-norm initial, final = 1.13811 1.7945e-11 Force max component initial, final = 1.07078 1.44347e-11 Final line search alpha, max atom move = 1 1.44347e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74099 | 0.74099 | 0.74099 | 0.0 | 84.16 Neigh | 0.035934 | 0.035934 | 0.035934 | 0.0 | 4.08 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 2.88 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.10 Other | | 0.07708 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1153145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153145 -515.62154 -515.62154 -548.69052 61.834226 -93.401844 -1614.5039 -515.62154 0 1153200 -515.62913 -515.62913 -257.70918 -120.92111 -325.0334 -327.17303 -515.62913 0 1153300 -515.62963 -515.62963 -12.578052 -14.485966 -20.990522 -2.2576673 -515.62963 0 1153400 -515.62964 -515.62964 0.019651182 3.5437905 -3.7358146 0.25097766 -515.62964 0 1153500 -515.62965 -515.62965 -0.033651717 -0.18988647 0.16585938 -0.076928062 -515.62965 0 1153600 -515.62965 -515.62965 -0.33606162 -0.21269048 -0.42991649 -0.36557787 -515.62965 0 1153700 -515.62965 -515.62965 9.7073939e-06 -3.3714476e-05 1.0806694e-05 5.2029964e-05 -515.62965 0 1153800 -515.62965 -515.62965 1.3464975e-07 -8.8792859e-07 -1.3029861e-07 1.4221764e-06 -515.62965 0 1153872 -515.62965 -515.62965 1.4458983e-07 4.1249807e-07 8.8182122e-07 -8.6054978e-07 -515.62965 0 Loop time of 0.794719 on 1 procs for 727 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.621541015 -515.629645487 -515.629645487 Force two-norm initial, final = 1.33857 1.07793e-09 Force max component initial, final = 1.27791 6.97698e-10 Final line search alpha, max atom move = 1 6.97698e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65667 | 0.65667 | 0.65667 | 0.0 | 82.63 Neigh | 0.043947 | 0.043947 | 0.043947 | 0.0 | 5.53 Comm | 0.023948 | 0.023948 | 0.023948 | 0.0 | 3.01 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.10 Other | | 0.06923 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1153872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153872 -515.72643 -515.72643 -519.5652 56.862839 -65.327109 -1550.2313 -515.72643 0 1153900 -515.73283 -515.73283 -64.017017 -103.34781 -55.673774 -33.029467 -515.73283 0 1154000 -515.7337 -515.7337 14.99381 21.862491 7.870099 15.248842 -515.7337 0 1154100 -515.73371 -515.73371 -1.9010571 0.089563051 -6.0652075 0.27247305 -515.73371 0 1154200 -515.73371 -515.73371 0.0031266797 -0.041365301 0.040402961 0.010342379 -515.73371 0 1154300 -515.73371 -515.73371 1.1739058e-06 3.9999644e-05 -3.2994432e-05 -3.4834949e-06 -515.73371 0 1154315 -515.73371 -515.73371 -1.3691648e-06 -2.3187276e-06 -2.9223955e-06 1.1336287e-06 -515.73371 0 Loop time of 0.489858 on 1 procs for 443 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.726425824 -515.733706519 -515.733706519 Force two-norm initial, final = 1.28334 9.04633e-09 Force max component initial, final = 1.22652 2.31132e-09 Final line search alpha, max atom move = 1 2.31132e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3943 | 0.3943 | 0.3943 | 0.0 | 80.49 Neigh | 0.038964 | 0.038964 | 0.038964 | 0.0 | 7.95 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 3.08 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.04096 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1154315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154315 -515.81819 -515.81819 -427.51375 35.00289 -23.429318 -1294.1148 -515.81819 0 1154400 -515.82321 -515.82321 15.899854 24.372212 7.2586195 16.068729 -515.82321 0 1154500 -515.82326 -515.82326 -4.7082698 -7.3828631 0.27529743 -7.0172438 -515.82326 0 1154600 -515.82326 -515.82326 0.25563979 0.17112144 0.55835619 0.037441737 -515.82326 0 1154700 -515.82326 -515.82326 -0.10620969 -0.21243237 -0.28820411 0.18200741 -515.82326 0 1154789 -515.82326 -515.82326 0.0029819424 0.002452584 0.0045363478 0.0019568954 -515.82326 0 Loop time of 0.522917 on 1 procs for 474 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818192664 -515.823264173 -515.823264173 Force two-norm initial, final = 1.07156 5.11814e-06 Force max component initial, final = 1.0235 3.58669e-06 Final line search alpha, max atom move = 1 3.58669e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43572 | 0.43572 | 0.43572 | 0.0 | 83.33 Neigh | 0.02549 | 0.02549 | 0.02549 | 0.0 | 4.87 Comm | 0.015247 | 0.015247 | 0.015247 | 0.0 | 2.92 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.09 Other | | 0.04591 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154789 -515.88357 -515.88357 -297.59594 -18.887229 31.677368 -905.57794 -515.88357 0 1154800 -515.88553 -515.88553 1.3554379 -16.078112 -22.189721 42.334147 -515.88553 0 1154900 -515.886 -515.886 -1.2487231 1.1294438 -1.420478 -3.4551352 -515.886 0 1155000 -515.886 -515.886 -1.506128 -0.97623489 -1.1090888 -2.4330602 -515.886 0 1155100 -515.886 -515.886 -1.5160302 -1.8734239 -1.5758415 -1.0988252 -515.886 0 1155200 -515.886 -515.886 0.0092680243 0.00068449952 -0.028965384 0.056084957 -515.886 0 1155300 -515.886 -515.886 8.6339849e-05 -0.00077325894 0.00085727336 0.00017500513 -515.886 0 1155359 -515.886 -515.886 -0.00023163286 -0.00041564781 -0.00010628001 -0.00017297075 -515.886 0 Loop time of 0.634287 on 1 procs for 570 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883565488 -515.885998776 -515.885998776 Force two-norm initial, final = 0.750119 3.66942e-07 Force max component initial, final = 0.715997 3.28541e-07 Final line search alpha, max atom move = 1 3.28541e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52142 | 0.52142 | 0.52142 | 0.0 | 82.20 Neigh | 0.038727 | 0.038727 | 0.038727 | 0.0 | 6.11 Comm | 0.019185 | 0.019185 | 0.019185 | 0.0 | 3.02 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.10 Other | | 0.0542 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155359 -515.91211 -515.91211 -135.83178 -93.654802 95.99223 -409.83277 -515.91211 0 1155400 -515.91256 -515.91256 -1.8726963 -6.1938344 25.450509 -24.874764 -515.91256 0 1155500 -515.91257 -515.91257 -0.18264497 -0.4465064 -0.33126615 0.22983763 -515.91257 0 1155600 -515.91257 -515.91257 -0.14374693 -0.066515085 -0.37128163 0.0065559359 -515.91257 0 1155700 -515.91257 -515.91257 -0.0010793395 0.0016453096 -0.005801187 0.00091785881 -515.91257 0 1155800 -515.91257 -515.91257 -3.025743e-07 6.7679037e-06 1.6208382e-05 -2.3884009e-05 -515.91257 0 1155900 -515.91257 -515.91257 -5.5033878e-08 -2.2791511e-07 9.0630226e-09 5.3750454e-08 -515.91257 0 1155960 -515.91257 -515.91257 5.7051696e-11 1.4323131e-09 -7.1287882e-10 -5.4827918e-10 -515.91257 0 Loop time of 0.653062 on 1 procs for 601 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 = -515.912109766 -515.91257229 -515.91257229 Force two-norm initial, final = 0.354228 2.41373e-12 Force max component initial, final = 0.323971 1.13215e-12 Final line search alpha, max atom move = 1 1.13215e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56101 | 0.56101 | 0.56101 | 0.0 | 85.90 Neigh | 0.015992 | 0.015992 | 0.015992 | 0.0 | 2.45 Comm | 0.01881 | 0.01881 | 0.01881 | 0.0 | 2.88 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.10 Other | | 0.05648 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1155960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155960 -515.89991 -515.89991 21.361028 -194.10525 138.94309 119.24525 -515.89991 0 1156000 -515.89998 -515.89998 0.8003576 0.77102834 3.8460038 -2.2159594 -515.89998 0 1156100 -515.89998 -515.89998 -0.085079352 -0.25368831 -0.37097455 0.3694248 -515.89998 0 1156200 -515.89998 -515.89998 -0.002325189 -0.0015694415 -1.1169479e-05 -0.0053949561 -515.89998 0 1156290 -515.89998 -515.89998 0.0013348064 -0.0046344816 -0.0019958718 0.010634773 -515.89998 0 Loop time of 0.339659 on 1 procs for 330 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.899908513 -515.899983554 -515.899983554 Force two-norm initial, final = 0.214752 9.35422e-06 Force max component initial, final = 0.153426 8.40581e-06 Final line search alpha, max atom move = 1 8.40581e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29425 | 0.29425 | 0.29425 | 0.0 | 86.63 Neigh | 0.005147 | 0.005147 | 0.005147 | 0.0 | 1.52 Comm | 0.009624 | 0.009624 | 0.009624 | 0.0 | 2.83 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.11 Other | | 0.03019 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1156290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156290 -515.85236 -515.85236 147.49045 -299.38097 146.04103 595.8113 -515.85236 0 1156300 -515.8533 -515.8533 -5.5982077 -17.044958 -15.029396 15.27973 -515.8533 0 1156400 -515.85351 -515.85351 -0.65645745 -0.80267262 -0.6174937 -0.54920602 -515.85351 0 1156500 -515.85351 -515.85351 0.22237444 0.31693127 -0.043038255 0.39323029 -515.85351 0 1156600 -515.85351 -515.85351 0.15728169 0.1123251 0.30395606 0.055563903 -515.85351 0 1156700 -515.85351 -515.85351 -0.072161477 -0.07753184 -0.058466974 -0.080485618 -515.85351 0 1156800 -515.85351 -515.85351 -1.0443348e-05 -1.2458807e-06 -1.5052456e-05 -1.5031707e-05 -515.85351 0 1156900 -515.85351 -515.85351 1.8158761e-07 -2.1983435e-06 3.4527626e-06 -7.0965634e-07 -515.85351 0 1156994 -515.85351 -515.85351 -1.133795e-10 -4.036536e-10 2.8206992e-09 -2.7571841e-09 -515.85351 0 Loop time of 0.736518 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852358474 -515.853512096 -515.853512096 Force two-norm initial, final = 0.56372 7.71157e-12 Force max component initial, final = 0.470954 2.22964e-12 Final line search alpha, max atom move = 1 2.22964e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62932 | 0.62932 | 0.62932 | 0.0 | 85.45 Neigh | 0.019379 | 0.019379 | 0.019379 | 0.0 | 2.63 Comm | 0.021085 | 0.021085 | 0.021085 | 0.0 | 2.86 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.10 Other | | 0.06588 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1156994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156994 -515.77988 -515.77988 287.70723 -315.20967 189.39769 988.93368 -515.77988 0 1157000 -515.78191 -515.78191 -8.2851681 -6.0122514 1.1087 -19.951953 -515.78191 0 1157100 -515.78282 -515.78282 -32.060472 -33.889938 -38.759686 -23.531792 -515.78282 0 1157200 -515.78282 -515.78282 -0.81642533 0.58649631 -1.7719153 -1.263857 -515.78282 0 1157300 -515.78282 -515.78282 -0.24440594 0.95820391 -0.69235906 -0.99906268 -515.78282 0 1157400 -515.78282 -515.78282 -0.1822269 0.01017866 -0.16283535 -0.39402399 -515.78282 0 1157500 -515.78282 -515.78282 -0.00072562745 0.00016869809 -0.00065792639 -0.001687654 -515.78282 0 1157600 -515.78282 -515.78282 0.0001252649 6.4352585e-05 0.00059374937 -0.00028230726 -515.78282 0 1157700 -515.78282 -515.78282 -1.8783231e-05 -1.9140658e-05 -1.887482e-05 -1.8334214e-05 -515.78282 0 1157800 -515.78282 -515.78282 -6.5722115e-09 2.4684446e-08 -3.0698659e-08 -1.3702421e-08 -515.78282 0 1157858 -515.78282 -515.78282 -2.9141506e-10 -1.7106609e-08 -1.2426844e-10 1.6356632e-08 -515.78282 0 Loop time of 0.926206 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.779878428 -515.782824838 -515.782824838 Force two-norm initial, final = 0.874549 1.98809e-11 Force max component initial, final = 0.78177 1.35283e-11 Final line search alpha, max atom move = 1 1.35283e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78738 | 0.78738 | 0.78738 | 0.0 | 85.01 Neigh | 0.028724 | 0.028724 | 0.028724 | 0.0 | 3.10 Comm | 0.026704 | 0.026704 | 0.026704 | 0.0 | 2.88 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.10 Other | | 0.08226 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157858 -515.69482 -515.69482 379.27615 -296.79454 201.74566 1232.8773 -515.69482 0 1157900 -515.69902 -515.69902 -18.271523 -32.096951 -10.459207 -12.25841 -515.69902 0 1158000 -515.69922 -515.69922 -2.3453217 -8.2750649 10.399183 -9.1600831 -515.69922 0 1158100 -515.69922 -515.69922 0.75893424 -0.23920956 2.4755154 0.04049693 -515.69922 0 1158200 -515.69922 -515.69922 0.14987346 0.046389121 0.16599034 0.23724093 -515.69922 0 1158300 -515.69922 -515.69922 -0.0048204081 -0.012268002 0.012839551 -0.015032774 -515.69922 0 1158343 -515.69922 -515.69922 0.00011430056 0.00033859926 0.0003589737 -0.00035467127 -515.69922 0 Loop time of 0.534917 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.694824971 -515.699224638 -515.699224638 Force two-norm initial, final = 1.06497 2.10905e-06 Force max component initial, final = 0.974793 5.81875e-07 Final line search alpha, max atom move = 1 5.81875e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44029 | 0.44029 | 0.44029 | 0.0 | 82.31 Neigh | 0.031672 | 0.031672 | 0.031672 | 0.0 | 5.92 Comm | 0.016622 | 0.016622 | 0.016622 | 0.0 | 3.11 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.04574 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158343 -515.76074 -515.76074 -368.05957 -82.69958 -37.510724 -983.96841 -515.76074 0 1158400 -515.76355 -515.76355 -13.531561 8.962018 -12.038263 -37.518437 -515.76355 0 1158500 -515.76363 -515.76363 -2.6361355 -0.87693365 -6.4508404 -0.58063232 -515.76363 0 1158600 -515.76364 -515.76364 -1.1054256 -1.4475495 -1.0182659 -0.85046134 -515.76364 0 1158700 -515.76364 -515.76364 0.10833575 0.12769336 0.10275064 0.094563248 -515.76364 0 1158800 -515.76364 -515.76364 8.114012e-05 -5.6690732e-05 0.00014428048 0.00015583062 -515.76364 0 1158900 -515.76364 -515.76364 1.2420757e-05 -3.8662067e-06 -7.9315583e-06 4.9060036e-05 -515.76364 0 1158921 -515.76364 -515.76364 -1.2099296e-06 -4.058156e-06 1.948915e-06 -1.5205476e-06 -515.76364 0 Loop time of 0.669452 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 = -515.7607373 -515.763638196 -515.763638196 Force two-norm initial, final = 0.818841 3.89693e-09 Force max component initial, final = 0.778185 3.20858e-09 Final line search alpha, max atom move = 1 3.20858e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5405 | 0.5405 | 0.5405 | 0.0 | 80.74 Neigh | 0.050579 | 0.050579 | 0.050579 | 0.0 | 7.56 Comm | 0.020715 | 0.020715 | 0.020715 | 0.0 | 3.09 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.10 Other | | 0.05689 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1158921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158921 -515.67743 -515.67743 398.02499 -275.73957 229.7417 1240.0729 -515.67743 0 1159000 -515.68174 -515.68174 30.665064 13.89797 41.102654 36.994568 -515.68174 0 1159100 -515.68179 -515.68179 -4.9355094 -9.9134207 3.1377265 -8.030834 -515.68179 0 1159200 -515.68179 -515.68179 -0.71188489 -1.7191244 -1.2081445 0.79161419 -515.68179 0 1159300 -515.68179 -515.68179 -0.28277968 -0.67039625 0.078543872 -0.25648664 -515.68179 0 1159400 -515.68179 -515.68179 -0.46429955 -1.1528555 -0.14829091 -0.091752245 -515.68179 0 1159500 -515.68179 -515.68179 -0.010454684 -0.011255446 -0.0078650803 -0.012243525 -515.68179 0 1159600 -515.68179 -515.68179 -0.012429498 0.0034410542 -0.017308734 -0.023420815 -515.68179 0 1159635 -515.68179 -515.68179 9.7072886e-05 0.0015756526 0.00033955714 -0.0016239911 -515.68179 0 Loop time of 0.808465 on 1 procs for 714 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677430678 -515.681794336 -515.681794336 Force two-norm initial, final = 1.06963 2.1798e-06 Force max component initial, final = 0.980481 1.2839e-06 Final line search alpha, max atom move = 1 1.2839e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6667 | 0.6667 | 0.6667 | 0.0 | 82.46 Neigh | 0.046731 | 0.046731 | 0.046731 | 0.0 | 5.78 Comm | 0.02484 | 0.02484 | 0.02484 | 0.0 | 3.07 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.10 Other | | 0.06929 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159635 -515.59892 -515.59892 428.63648 -191.72497 218.66846 1258.966 -515.59892 0 1159700 -515.60322 -515.60322 -44.11128 -46.314967 -16.609118 -69.409754 -515.60322 0 1159800 -515.60331 -515.60331 -5.3331404 0.27102142 -17.190233 0.91978985 -515.60331 0 1159900 -515.60331 -515.60331 0.39597369 3.5549982 -1.8397463 -0.52733082 -515.60331 0 1160000 -515.60331 -515.60331 0.040720152 0.73711702 -0.2584931 -0.35646346 -515.60331 0 1160087 -515.60331 -515.60331 0.039476549 0.042733582 0.05362443 0.022071635 -515.60331 0 Loop time of 0.48786 on 1 procs for 452 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598922412 -515.603310003 -515.603310003 Force two-norm initial, final = 1.07027 5.72002e-05 Force max component initial, final = 0.995682 4.24209e-05 Final line search alpha, max atom move = 1 4.24209e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40143 | 0.40143 | 0.40143 | 0.0 | 82.28 Neigh | 0.028849 | 0.028849 | 0.028849 | 0.0 | 5.91 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 3.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.09 Other | | 0.04238 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160087 -515.53122 -515.53122 429.99461 -90.406341 197.57139 1182.8188 -515.53122 0 1160100 -515.53451 -515.53451 -5.6618459 5.469028 -49.573711 27.119145 -515.53451 0 1160200 -515.53499 -515.53499 -1.5632016 -9.9458423 10.72321 -5.4669728 -515.53499 0 1160300 -515.535 -515.535 -3.4410277 -5.1633074 -0.69386931 -4.4659064 -515.535 0 1160400 -515.535 -515.535 0.069312421 0.09937859 0.11147082 -0.0029121483 -515.535 0 1160430 -515.535 -515.535 0.0033496682 0.0013683347 0.0097070914 -0.0010264215 -515.535 0 Loop time of 0.382961 on 1 procs for 343 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.531217215 -515.53499631 -515.53499631 Force two-norm initial, final = 0.995058 1.22392e-05 Force max component initial, final = 0.935731 7.68143e-06 Final line search alpha, max atom move = 1 7.68143e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29824 | 0.29824 | 0.29824 | 0.0 | 77.88 Neigh | 0.041637 | 0.041637 | 0.041637 | 0.0 | 10.87 Comm | 0.01229 | 0.01229 | 0.01229 | 0.0 | 3.21 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.09 Other | | 0.03036 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160430 -515.47664 -515.47664 334.91409 -135.40341 142.55054 997.59513 -515.47664 0 1160500 -515.47922 -515.47922 4.7003367 7.5395398 43.325892 -36.764422 -515.47922 0 1160600 -515.47927 -515.47927 -0.11687556 -0.26280498 -0.031327438 -0.056494274 -515.47927 0 1160700 -515.47927 -515.47927 0.055384943 0.11792498 0.062804751 -0.0145749 -515.47927 0 1160800 -515.47927 -515.47927 0.29273456 -0.197619 0.19153413 0.88428855 -515.47927 0 1160900 -515.47927 -515.47927 0.0021115591 -0.0060793357 0.0050584035 0.0073556094 -515.47927 0 1161000 -515.47927 -515.47927 2.4935295e-05 -0.00014997681 0.00015670159 6.8081101e-05 -515.47927 0 1161030 -515.47927 -515.47927 1.2836036e-06 -2.1194377e-06 3.5573226e-06 2.4129259e-06 -515.47927 0 Loop time of 0.662732 on 1 procs for 600 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476642739 -515.479266635 -515.479266635 Force two-norm initial, final = 0.838923 5.38513e-09 Force max component initial, final = 0.789431 2.81568e-09 Final line search alpha, max atom move = 1 2.81568e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55372 | 0.55372 | 0.55372 | 0.0 | 83.55 Neigh | 0.035408 | 0.035408 | 0.035408 | 0.0 | 5.34 Comm | 0.018928 | 0.018928 | 0.018928 | 0.0 | 2.86 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.09 Other | | 0.05396 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161030 -515.43593 -515.43593 300.90688 -33.700343 113.40988 823.0111 -515.43593 0 1161100 -515.43764 -515.43764 -7.8623511 -1.8499271 31.334034 -53.071161 -515.43764 0 1161200 -515.43765 -515.43765 3.4533566 2.0706728 3.585493 4.7039039 -515.43765 0 1161300 -515.43765 -515.43765 2.933795 2.8789773 1.8772284 4.0451794 -515.43765 0 1161400 -515.43766 -515.43766 0.20824369 0.62634184 -0.0010648004 -0.00054595669 -515.43766 0 1161500 -515.43766 -515.43766 0.15158519 0.19712927 0.08320271 0.17442359 -515.43766 0 1161598 -515.43766 -515.43766 0.0045574328 0.0050717724 0.0026419057 0.0059586204 -515.43766 0 Loop time of 0.628047 on 1 procs for 568 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.435933653 -515.437656331 -515.437656331 Force two-norm initial, final = 0.684147 9.74141e-06 Force max component initial, final = 0.651432 4.71626e-06 Final line search alpha, max atom move = 1 4.71626e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51987 | 0.51987 | 0.51987 | 0.0 | 82.78 Neigh | 0.035111 | 0.035111 | 0.035111 | 0.0 | 5.59 Comm | 0.018737 | 0.018737 | 0.018737 | 0.0 | 2.98 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.10 Other | | 0.05358 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1161598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161598 -515.41092 -515.41092 245.623 47.684234 80.572316 608.61244 -515.41092 0 1161600 -515.41098 -515.41098 8.7315517 53.7942 47.278768 -74.878313 -515.41098 0 1161700 -515.41183 -515.41183 8.4511772 7.4004591 9.7789887 8.1740836 -515.41183 0 1161800 -515.41183 -515.41183 -0.79729992 -0.68851071 -1.0231508 -0.68023828 -515.41183 0 1161900 -515.41183 -515.41183 -0.11397787 -0.12843637 -0.0791789 -0.13431832 -515.41183 0 1161981 -515.41183 -515.41183 0.083537258 0.069945001 0.23461383 -0.053947055 -515.41183 0 Loop time of 0.43291 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 = -515.410916872 -515.411832609 -515.411832609 Force two-norm initial, final = 0.504407 0.000238649 Force max component initial, final = 0.481835 0.000185779 Final line search alpha, max atom move = 1 0.000185779 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35416 | 0.35416 | 0.35416 | 0.0 | 81.81 Neigh | 0.028494 | 0.028494 | 0.028494 | 0.0 | 6.58 Comm | 0.013059 | 0.013059 | 0.013059 | 0.0 | 3.02 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.09 Other | | 0.03671 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1161981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161981 -515.40009 -515.40009 92.409052 -38.452616 32.424108 283.25566 -515.40009 0 1162000 -515.40024 -515.40024 -33.340216 -12.801424 -9.7376244 -77.4816 -515.40024 0 1162100 -515.40027 -515.40027 -0.57282746 -1.750159 1.1183696 -1.0866929 -515.40027 0 1162200 -515.40027 -515.40027 1.0271834 2.1029608 0.25478281 0.72380672 -515.40027 0 1162269 -515.40027 -515.40027 -0.053461253 -0.025511479 -0.068988601 -0.065883678 -515.40027 0 Loop time of 0.306066 on 1 procs for 288 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.400088323 -515.400271091 -515.400271091 Force two-norm initial, final = 0.234591 0.000132658 Force max component initial, final = 0.224292 5.46315e-05 Final line search alpha, max atom move = 1 5.46315e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25257 | 0.25257 | 0.25257 | 0.0 | 82.52 Neigh | 0.017252 | 0.017252 | 0.017252 | 0.0 | 5.64 Comm | 0.0088699 | 0.0088699 | 0.0088699 | 0.0 | 2.90 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.09 Other | | 0.02704 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1162269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162269 -515.40149 -515.40149 -14.399228 15.542688 -16.408445 -42.331928 -515.40149 0 1162300 -515.40149 -515.40149 1.1345463 -0.27026314 2.015178 1.658724 -515.40149 0 1162400 -515.40149 -515.40149 0.0051927036 0.0082178916 0.029539778 -0.022179559 -515.40149 0 1162500 -515.40149 -515.40149 0.00014627108 0.00013582637 0.000623003 -0.00032001613 -515.40149 0 1162516 -515.40149 -515.40149 9.3261318e-05 -3.8876422e-05 0.0002592072 5.9453174e-05 -515.40149 0 Loop time of 0.278538 on 1 procs for 247 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.401489439 -515.401493645 -515.401493645 Force two-norm initial, final = 0.0389195 3.63047e-07 Force max component initial, final = 0.0335223 2.05263e-07 Final line search alpha, max atom move = 1 2.05263e-07 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24287 | 0.24287 | 0.24287 | 0.0 | 87.20 Neigh | 0.002352 | 0.002352 | 0.002352 | 0.0 | 0.84 Comm | 0.0076065 | 0.0076065 | 0.0076065 | 0.0 | 2.73 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.10 Other | | 0.02536 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1162516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162516 -515.41519 -515.41519 -72.004103 72.246155 -43.134994 -245.12347 -515.41519 0 1162600 -515.41538 -515.41538 0.45059923 -0.67736466 5.1905842 -3.1614219 -515.41538 0 1162700 -515.41538 -515.41538 0.61648881 -1.769067 1.9738155 1.6447179 -515.41538 0 1162800 -515.41538 -515.41538 -1.7944425 -2.635362 -1.9312745 -0.816691 -515.41538 0 1162900 -515.41538 -515.41538 -0.28640175 -0.51182205 0.28778403 -0.63516722 -515.41538 0 1163000 -515.41538 -515.41538 -0.051295354 -0.12528873 -0.019685791 -0.0089115415 -515.41538 0 1163100 -515.41538 -515.41538 -0.0001597586 -0.0067410242 0.0070205819 -0.00075883352 -515.41538 0 1163200 -515.41538 -515.41538 0.00049936519 0.00030712625 0.00098013767 0.00021083164 -515.41538 0 1163300 -515.41538 -515.41538 -1.1036897e-06 -9.6927749e-07 -1.3195563e-06 -1.0222355e-06 -515.41538 0 1163328 -515.41538 -515.41538 7.317398e-09 -8.0549758e-08 -2.8864607e-08 1.3136656e-07 -515.41538 0 Loop time of 1.09878 on 1 procs for 812 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 = -515.415185559 -515.415381766 -515.415381766 Force two-norm initial, final = 0.214882 1.34282e-10 Force max component initial, final = 0.194109 1.04029e-10 Final line search alpha, max atom move = 1 1.04029e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96831 | 0.96831 | 0.96831 | 0.0 | 88.13 Neigh | 0.016809 | 0.016809 | 0.016809 | 0.0 | 1.53 Comm | 0.024633 | 0.024633 | 0.024633 | 0.0 | 2.24 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.08 Other | | 0.08802 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1163328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163328 -515.44265 -515.44265 -197.10748 -33.201088 -74.314937 -483.8064 -515.44265 0 1163400 -515.44342 -515.44342 -7.2896888 3.3432332 -14.455395 -10.756904 -515.44342 0 1163500 -515.44344 -515.44344 0.19436958 -1.3406884 3.2834994 -1.3597022 -515.44344 0 1163600 -515.44344 -515.44344 -0.0020036014 0.23530417 0.016114462 -0.25742943 -515.44344 0 1163700 -515.44344 -515.44344 -0.13724863 0.1113542 -0.10677043 -0.41632966 -515.44344 0 1163800 -515.44344 -515.44344 -3.7171572e-05 -0.00010121549 0.00012642384 -0.00013672306 -515.44344 0 1163900 -515.44344 -515.44344 -8.5593197e-07 -1.1379761e-07 -1.2911471e-06 -1.1628512e-06 -515.44344 0 1164000 -515.44344 -515.44344 -4.0868437e-08 -5.0275511e-08 -1.5893567e-07 8.6605867e-08 -515.44344 0 1164008 -515.44344 -515.44344 -1.1408342e-09 6.4209748e-09 3.1453679e-10 -1.0158014e-08 -515.44344 0 Loop time of 0.744482 on 1 procs for 680 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.442646316 -515.443437125 -515.443437125 Force two-norm initial, final = 0.409175 1.90287e-11 Force max component initial, final = 0.383094 8.04343e-12 Final line search alpha, max atom move = 1 8.04343e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6314 | 0.6314 | 0.6314 | 0.0 | 84.81 Neigh | 0.025809 | 0.025809 | 0.025809 | 0.0 | 3.47 Comm | 0.02137 | 0.02137 | 0.02137 | 0.0 | 2.87 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.10 Other | | 0.065 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 54 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 : 1164008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164008 -515.48456 -515.48456 -225.66435 67.803411 -97.323997 -647.47248 -515.48456 0 1164100 -515.48601 -515.48601 -7.8485582 -11.82461 3.0446615 -14.765727 -515.48601 0 1164200 -515.48602 -515.48602 -0.8143845 0.96974401 -0.92052833 -2.4923692 -515.48602 0 1164300 -515.48602 -515.48602 -0.80831197 -1.2440233 -0.049988674 -1.1309239 -515.48602 0 1164400 -515.48602 -515.48602 -0.041244386 -0.18021312 -0.33671151 0.39319147 -515.48602 0 1164500 -515.48602 -515.48602 -0.0015106972 -0.00063123422 -0.00017597362 -0.0037248838 -515.48602 0 1164517 -515.48602 -515.48602 0.0057209877 0.0074776789 0.020184528 -0.010499244 -515.48602 0 Loop time of 0.540702 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.484561848 -515.486023798 -515.486023798 Force two-norm initial, final = 0.549745 1.92034e-05 Force max component initial, final = 0.512613 1.59776e-05 Final line search alpha, max atom move = 1 1.59776e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44788 | 0.44788 | 0.44788 | 0.0 | 82.83 Neigh | 0.030492 | 0.030492 | 0.030492 | 0.0 | 5.64 Comm | 0.016045 | 0.016045 | 0.016045 | 0.0 | 2.97 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.10 Other | | 0.04565 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1164517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164517 -515.53899 -515.53899 -248.88438 156.69367 -118.98231 -784.36451 -515.53899 0 1164600 -515.54117 -515.54117 13.78167 26.680848 -0.42664602 15.090809 -515.54117 0 1164700 -515.54121 -515.54121 4.4373908 5.0862344 -0.08604761 8.3119856 -515.54121 0 1164800 -515.54121 -515.54121 0.32931811 0.081461508 0.63818969 0.26830313 -515.54121 0 1164900 -515.54121 -515.54121 0.0014456678 0.017574765 -0.019429207 0.0061914452 -515.54121 0 1165000 -515.54121 -515.54121 0.0001326679 -0.0017682566 0.00088958624 0.001276674 -515.54121 0 Loop time of 0.523387 on 1 procs for 483 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.538985086 -515.541206691 -515.541206691 Force two-norm initial, final = 0.675385 1.95673e-06 Force max component initial, final = 0.620879 1.39931e-06 Final line search alpha, max atom move = 1 1.39931e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43276 | 0.43276 | 0.43276 | 0.0 | 82.68 Neigh | 0.030835 | 0.030835 | 0.030835 | 0.0 | 5.89 Comm | 0.015704 | 0.015704 | 0.015704 | 0.0 | 3.00 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.04354 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1165000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165000 -515.6047 -515.6047 -332.56553 93.577547 -165.79485 -925.47929 -515.6047 0 1165100 -515.60786 -515.60786 7.2203684 18.731569 2.3471209 0.58241484 -515.60786 0 1165200 -515.60787 -515.60787 0.52805779 -0.2920325 0.24010649 1.6360994 -515.60787 0 1165300 -515.60787 -515.60787 0.090385627 -0.78184921 -0.11811621 1.1711223 -515.60787 0 1165400 -515.60787 -515.60787 -0.0061380237 -0.0054143033 -0.0052200907 -0.0077796771 -515.60787 0 1165500 -515.60787 -515.60787 -9.8131139e-05 -6.9742137e-05 -7.9704566e-05 -0.00014494671 -515.60787 0 1165600 -515.60787 -515.60787 1.3056368e-08 9.9109116e-08 -4.0534709e-08 -1.9405302e-08 -515.60787 0 1165689 -515.60787 -515.60787 -1.7069557e-10 4.5367074e-09 1.8480455e-09 -6.8968395e-09 -515.60787 0 Loop time of 0.767807 on 1 procs for 689 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.604702802 -515.607874643 -515.607874643 Force two-norm initial, final = 0.790935 8.80054e-12 Force max component initial, final = 0.732429 5.4584e-12 Final line search alpha, max atom move = 1 5.4584e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63688 | 0.63688 | 0.63688 | 0.0 | 82.95 Neigh | 0.04031 | 0.04031 | 0.04031 | 0.0 | 5.25 Comm | 0.023215 | 0.023215 | 0.023215 | 0.0 | 3.02 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.09 Other | | 0.06654 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1165689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165689 -515.67905 -515.67905 -311.44941 195.1975 -175.71374 -953.83198 -515.67905 0 1165700 -515.68183 -515.68183 -82.999203 -104.27933 -124.1731 -20.545177 -515.68183 0 1165800 -515.68254 -515.68254 -3.4819032 -6.2812079 -4.1610506 -0.003451211 -515.68254 0 1165900 -515.68255 -515.68255 0.11797021 0.2722993 0.22758154 -0.14597021 -515.68255 0 1166000 -515.68255 -515.68255 -0.57838639 -0.5839575 0.074619749 -1.2258214 -515.68255 0 1166098 -515.68255 -515.68255 -0.0005516299 0.0036811356 0.001632057 -0.0069680824 -515.68255 0 Loop time of 0.462256 on 1 procs for 409 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679048795 -515.682547738 -515.682547738 Force two-norm initial, final = 0.828679 6.43264e-06 Force max component initial, final = 0.754667 5.51351e-06 Final line search alpha, max atom move = 1 5.51351e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37292 | 0.37292 | 0.37292 | 0.0 | 80.67 Neigh | 0.036208 | 0.036208 | 0.036208 | 0.0 | 7.83 Comm | 0.014148 | 0.014148 | 0.014148 | 0.0 | 3.06 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.09 Other | | 0.03847 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166098 -515.75494 -515.75494 -267.48585 273.29064 -178.65259 -897.0956 -515.75494 0 1166100 -515.75514 -515.75514 -162.5796 -291.72799 -213.13328 17.122473 -515.75514 0 1166200 -515.75822 -515.75822 0.0034171716 43.457143 -31.379191 -12.067701 -515.75822 0 1166300 -515.75823 -515.75823 -3.9328652 -4.0168407 -2.8674486 -4.9143062 -515.75823 0 1166400 -515.75823 -515.75823 0.034041085 0.031708044 -0.016641617 0.087056827 -515.75823 0 1166500 -515.75823 -515.75823 0.0010851822 -0.0064558686 -0.0081545574 0.017865973 -515.75823 0 1166600 -515.75823 -515.75823 2.7398452e-07 -0.00018752461 9.2314853e-05 9.6031715e-05 -515.75823 0 1166700 -515.75823 -515.75823 2.1409089e-06 1.2398921e-06 2.2338785e-06 2.9489562e-06 -515.75823 0 1166746 -515.75823 -515.75823 1.2754166e-07 -1.0186836e-06 1.1562677e-06 2.4504092e-07 -515.75823 0 Loop time of 0.71018 on 1 procs for 648 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.754941842 -515.758230981 -515.758230981 Force two-norm initial, final = 0.800188 1.42046e-09 Force max component initial, final = 0.709598 9.14455e-10 Final line search alpha, max atom move = 1 9.14455e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59273 | 0.59273 | 0.59273 | 0.0 | 83.46 Neigh | 0.034873 | 0.034873 | 0.034873 | 0.0 | 4.91 Comm | 0.020728 | 0.020728 | 0.020728 | 0.0 | 2.92 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.06104 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1166746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166746 -515.82473 -515.82473 -273.84275 278.1762 -176.58582 -923.11864 -515.82473 0 1166800 -515.82754 -515.82754 -43.536017 -14.61726 -162.43352 46.442731 -515.82754 0 1166900 -515.82777 -515.82777 5.2680179 17.12232 6.4109083 -7.729175 -515.82777 0 1167000 -515.82778 -515.82778 0.58984428 -0.016622357 1.4752578 0.31089742 -515.82778 0 1167100 -515.82779 -515.82779 -0.16402168 -0.17511934 -0.18780096 -0.12914475 -515.82779 0 1167200 -515.82779 -515.82779 -0.00021013518 -0.00035673667 -0.00073759434 0.00046392547 -515.82779 0 1167258 -515.82779 -515.82779 1.6621492e-05 -7.6316221e-05 2.9938398e-05 9.6242298e-05 -515.82779 0 Loop time of 0.638723 on 1 procs for 512 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824731045 -515.827785214 -515.827785214 Force two-norm initial, final = 0.811766 1.03585e-07 Force max component initial, final = 0.730015 7.61186e-08 Final line search alpha, max atom move = 1 7.61186e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49342 | 0.49342 | 0.49342 | 0.0 | 77.25 Neigh | 0.071045 | 0.071045 | 0.071045 | 0.0 | 11.12 Comm | 0.020985 | 0.020985 | 0.020985 | 0.0 | 3.29 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.10 Other | | 0.05246 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1167258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167258 -515.87966 -515.87966 -180.72366 298.06952 -154.87223 -685.36828 -515.87966 0 1167300 -515.88112 -515.88112 -9.0432304 -8.7426988 -8.5034864 -9.883506 -515.88112 0 1167400 -515.88121 -515.88121 4.9478808 9.084112 6.026285 -0.26675464 -515.88121 0 1167500 -515.88121 -515.88121 0.4733098 0.85613639 -0.9610014 1.5247944 -515.88121 0 1167600 -515.88121 -515.88121 0.17229249 0.046210369 0.26124041 0.20942669 -515.88121 0 1167700 -515.88121 -515.88121 -0.00014467889 0.00036233091 -0.00023612207 -0.00056024552 -515.88121 0 1167751 -515.88121 -515.88121 7.8698898e-05 0.00030157414 0.00051425078 -0.00057972822 -515.88121 0 Loop time of 0.559016 on 1 procs for 493 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.879655267 -515.881209343 -515.881209343 Force two-norm initial, final = 0.628318 8.48411e-07 Force max component initial, final = 0.541872 4.58399e-07 Final line search alpha, max atom move = 1 4.58399e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4622 | 0.4622 | 0.4622 | 0.0 | 82.68 Neigh | 0.033722 | 0.033722 | 0.033722 | 0.0 | 6.03 Comm | 0.016604 | 0.016604 | 0.016604 | 0.0 | 2.97 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.09 Other | | 0.04589 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1167751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167751 -515.90666 -515.90666 -77.132517 259.37384 -113.87799 -376.89341 -515.90666 0 1167800 -515.907 -515.907 12.172898 48.657752 -8.1232189 -4.0158395 -515.907 0 1167900 -515.90702 -515.90702 0.41201752 -1.9640061 2.6292942 0.57076448 -515.90702 0 1168000 -515.90702 -515.90702 0.029463939 0.30479629 -1.1131589 0.89675438 -515.90702 0 1168100 -515.90702 -515.90702 -0.05066409 -0.020330149 -0.058081244 -0.073580877 -515.90702 0 1168105 -515.90702 -515.90702 -0.004918661 -0.005260703 -0.0060392979 -0.003455982 -515.90702 0 Loop time of 0.391923 on 1 procs for 354 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.906659231 -515.907023842 -515.907023842 Force two-norm initial, final = 0.380446 1.58362e-05 Force max component initial, final = 0.297942 4.77424e-06 Final line search alpha, max atom move = 1 4.77424e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32905 | 0.32905 | 0.32905 | 0.0 | 83.96 Neigh | 0.018726 | 0.018726 | 0.018726 | 0.0 | 4.78 Comm | 0.011137 | 0.011137 | 0.011137 | 0.0 | 2.84 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.10 Other | | 0.03254 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1168105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168105 -515.89747 -515.89747 75.590388 187.37326 -92.862121 132.26003 -515.89747 0 1168200 -515.89758 -515.89758 -1.0321178 -1.7932296 0.115453 -1.4185766 -515.89758 0 1168300 -515.89758 -515.89758 -0.10189107 -0.025020961 -0.42465544 0.1440032 -515.89758 0 1168400 -515.89758 -515.89758 -0.09841908 -0.34468158 0.010050787 0.039373557 -515.89758 0 1168500 -515.89758 -515.89758 -0.011530812 -0.012405641 -0.011456082 -0.010730712 -515.89758 0 1168600 -515.89758 -515.89758 -6.4609359e-05 -3.9467767e-05 -0.00017891342 2.4553114e-05 -515.89758 0 1168697 -515.89758 -515.89758 5.809024e-06 9.9076915e-06 -1.0537889e-06 8.5731693e-06 -515.89758 0 Loop time of 0.661197 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89747102 -515.897581605 -515.897581605 Force two-norm initial, final = 0.202998 1.04478e-08 Force max component initial, final = 0.148114 7.83161e-09 Final line search alpha, max atom move = 1 7.83161e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57157 | 0.57157 | 0.57157 | 0.0 | 86.44 Neigh | 0.0098791 | 0.0098791 | 0.0098791 | 0.0 | 1.49 Comm | 0.018544 | 0.018544 | 0.018544 | 0.0 | 2.80 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.10 Other | | 0.06047 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1168697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168697 -515.84925 -515.84925 204.35888 65.170521 -104.70668 652.61281 -515.84925 0 1168700 -515.84964 -515.84964 368.92238 -93.422504 113.6135 1086.5761 -515.84964 0 1168800 -515.85071 -515.85071 4.0772801 6.097615 -14.803896 20.938122 -515.85071 0 1168900 -515.85072 -515.85072 0.16723277 0.32680626 0.16482718 0.01006488 -515.85072 0 1169000 -515.85072 -515.85072 0.024602806 -0.0083461277 0.061426033 0.020728513 -515.85072 0 1169074 -515.85072 -515.85072 0.00044101432 -0.004642592 -0.0056189635 0.011584598 -515.85072 0 Loop time of 0.427422 on 1 procs for 377 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849249958 -515.850717939 -515.850717939 Force two-norm initial, final = 0.557535 1.08682e-05 Force max component initial, final = 0.515897 9.15704e-06 Final line search alpha, max atom move = 1 9.15704e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35011 | 0.35011 | 0.35011 | 0.0 | 81.91 Neigh | 0.028301 | 0.028301 | 0.028301 | 0.0 | 6.62 Comm | 0.012825 | 0.012825 | 0.012825 | 0.0 | 3.00 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.09 Other | | 0.03572 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1169074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169074 -515.76806 -515.76806 356.62257 -16.548162 -42.082946 1128.4988 -515.76806 0 1169100 -515.77176 -515.77176 -39.961934 3.2305554 47.419596 -170.53595 -515.77176 0 1169200 -515.77216 -515.77216 0.11625257 -4.4441862 0.63425445 4.1586895 -515.77216 0 1169300 -515.77217 -515.77217 -0.74603182 -0.75175541 -0.54540479 -0.94093527 -515.77217 0 1169400 -515.77217 -515.77217 0.023181495 -0.0318326 -0.16321967 0.26459676 -515.77217 0 1169500 -515.77217 -515.77217 -1.2867932e-05 -4.2827776e-06 -7.6123426e-05 4.1802407e-05 -515.77217 0 1169600 -515.77217 -515.77217 -2.6921926e-06 1.0663083e-05 2.1423968e-05 -4.0163628e-05 -515.77217 0 1169643 -515.77217 -515.77217 3.3825541e-07 2.4068321e-07 3.9315203e-07 3.8093099e-07 -515.77217 0 Loop time of 0.58694 on 1 procs for 569 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.768059105 -515.772168321 -515.772168321 Force two-norm initial, final = 0.945753 9.29526e-10 Force max component initial, final = 0.89221 3.1091e-10 Final line search alpha, max atom move = 1 3.1091e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48958 | 0.48958 | 0.48958 | 0.0 | 83.41 Neigh | 0.03241 | 0.03241 | 0.03241 | 0.0 | 5.52 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.88 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.04732 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1169643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169643 -515.66592 -515.66592 448.76025 -88.845197 5.2171133 1429.9088 -515.66592 0 1169700 -515.67247 -515.67247 -20.165505 -36.210531 -33.873942 9.5879581 -515.67247 0 1169800 -515.67259 -515.67259 -0.6082412 -0.81376903 -2.8518235 1.8408689 -515.67259 0 1169900 -515.67259 -515.67259 1.1821218 -2.2212046 6.4944226 -0.72685256 -515.67259 0 1170000 -515.67259 -515.67259 -0.28349473 -0.36273622 -0.23646922 -0.25127875 -515.67259 0 1170100 -515.67259 -515.67259 -0.0011689473 -0.001280283 -0.015764527 0.013537968 -515.67259 0 1170200 -515.67259 -515.67259 -1.4950676e-05 0.00014078895 -0.00021510523 2.9464261e-05 -515.67259 0 1170300 -515.67259 -515.67259 -2.7186619e-06 -1.5484426e-06 -9.0162479e-06 2.4087049e-06 -515.67259 0 1170400 -515.67259 -515.67259 1.2612423e-07 1.0680349e-07 1.628987e-07 1.086705e-07 -515.67259 0 1170401 -515.67259 -515.67259 -1.0724618e-07 4.7863216e-08 3.2790922e-07 -6.9751098e-07 -515.67259 0 Loop time of 0.895694 on 1 procs for 758 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 = -515.665922791 -515.672590859 -515.672590859 Force two-norm initial, final = 1.20053 6.19371e-10 Force max component initial, final = 1.13078 5.51519e-10 Final line search alpha, max atom move = 1 5.51519e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74091 | 0.74091 | 0.74091 | 0.0 | 82.72 Neigh | 0.054757 | 0.054757 | 0.054757 | 0.0 | 6.11 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 2.91 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.09 Other | | 0.07297 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1170401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170401 -515.55541 -515.55541 510.1828 -125.43513 45.394356 1610.5892 -515.55541 0 1170500 -515.56367 -515.56367 4.1005882 5.2469489 3.2037856 3.8510302 -515.56367 0 1170600 -515.5637 -515.5637 0.45738528 -1.5359069 1.3899662 1.5180966 -515.5637 0 1170700 -515.5637 -515.5637 -0.081042862 -1.5906159 0.06774585 1.2797414 -515.5637 0 1170794 -515.5637 -515.5637 0.0029880794 -0.045995601 0.02323859 0.031721249 -515.5637 0 Loop time of 0.464691 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.55541238 -515.563697967 -515.563697967 Force two-norm initial, final = 1.35273 9.79233e-05 Force max component initial, final = 1.27407 3.64053e-05 Final line search alpha, max atom move = 1 3.64053e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36757 | 0.36757 | 0.36757 | 0.0 | 79.10 Neigh | 0.044226 | 0.044226 | 0.044226 | 0.0 | 9.52 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 3.16 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.08 Other | | 0.03779 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170794 -515.44697 -515.44697 541.51973 -123.07467 76.920639 1670.7132 -515.44697 0 1170800 -515.45285 -515.45285 -5.9564037 28.667875 0.67143441 -47.208521 -515.45285 0 1170900 -515.45566 -515.45566 -5.416409 35.787603 -4.7846903 -47.25214 -515.45566 0 1171000 -515.4557 -515.4557 -2.9261033 -1.2910791 -7.6981423 0.2109116 -515.4557 0 1171100 -515.4557 -515.4557 -1.0106355 -2.2034796 0.30084162 -1.1292684 -515.4557 0 1171200 -515.45571 -515.45571 -0.33631387 -0.50512023 -0.6462842 0.14246282 -515.45571 0 1171300 -515.45571 -515.45571 0.23361192 0.42135254 0.21033532 0.069147909 -515.45571 0 1171400 -515.45571 -515.45571 0.67837335 0.56233277 0.86542514 0.60736215 -515.45571 0 1171500 -515.45571 -515.45571 -0.3236119 -0.32188637 -0.28930118 -0.35964816 -515.45571 0 1171593 -515.45571 -515.45571 0.024312446 0.051795859 -0.01182482 0.032966298 -515.45571 0 Loop time of 0.855206 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.446968823 -515.45570526 -515.45570526 Force two-norm initial, final = 1.40133 5.03103e-05 Force max component initial, final = 1.32215 4.10129e-05 Final line search alpha, max atom move = 1 4.10129e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71301 | 0.71301 | 0.71301 | 0.0 | 83.37 Neigh | 0.044261 | 0.044261 | 0.044261 | 0.0 | 5.18 Comm | 0.025138 | 0.025138 | 0.025138 | 0.0 | 2.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.09 Other | | 0.07185 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1171593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171593 -515.34814 -515.34814 549.02088 -84.043607 100.33674 1630.7695 -515.34814 0 1171600 -515.35369 -515.35369 -39.960931 -442.19212 -77.949415 400.25874 -515.35369 0 1171700 -515.35609 -515.35609 13.15911 31.099904 23.449949 -15.072523 -515.35609 0 1171800 -515.35613 -515.35613 3.1727606 0.00066732335 4.8115443 4.7060701 -515.35613 0 1171900 -515.35613 -515.35613 1.5297154 1.6215393 0.50446426 2.4631425 -515.35613 0 1172000 -515.35614 -515.35614 0.1121836 0.61405871 -0.26818319 -0.0093247316 -515.35614 0 1172100 -515.35614 -515.35614 0.016672625 0.055455814 -0.032575824 0.027137885 -515.35614 0 1172200 -515.35614 -515.35614 0.0035899392 0.00086764091 0.0027624029 0.0071397736 -515.35614 0 1172283 -515.35614 -515.35614 -0.0019614955 -0.0029261363 0.00043928965 -0.0033976399 -515.35614 0 Loop time of 0.759642 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 = -515.34814362 -515.35613569 -515.35613569 Force two-norm initial, final = 1.3645 3.60001e-06 Force max component initial, final = 1.29109 2.68974e-06 Final line search alpha, max atom move = 1 2.68974e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62951 | 0.62951 | 0.62951 | 0.0 | 82.87 Neigh | 0.042952 | 0.042952 | 0.042952 | 0.0 | 5.65 Comm | 0.022277 | 0.022277 | 0.022277 | 0.0 | 2.93 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.10 Other | | 0.06404 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172283 -515.26156 -515.26156 418.0344 -168.57325 45.361473 1377.315 -515.26156 0 1172300 -515.2666 -515.2666 107.79124 28.365446 26.440058 268.56821 -515.2666 0 1172400 -515.26742 -515.26742 18.312479 -15.567794 28.245544 42.259688 -515.26742 0 1172500 -515.26743 -515.26743 3.9318243 5.9891315 2.0136527 3.7926887 -515.26743 0 1172600 -515.26743 -515.26743 -0.60174816 -0.57412812 -1.4545641 0.22344778 -515.26743 0 1172700 -515.26743 -515.26743 -0.31753094 -0.16333784 -0.40488141 -0.38437359 -515.26743 0 1172800 -515.26743 -515.26743 -0.011584867 -0.014743178 -0.0033942255 -0.016617198 -515.26743 0 1172900 -515.26743 -515.26743 -0.0037114268 -0.0012863579 -0.0064535575 -0.0033943651 -515.26743 0 1173000 -515.26743 -515.26743 -3.3101245e-05 -4.5865648e-05 -5.5408095e-05 1.9700062e-06 -515.26743 0 1173100 -515.26743 -515.26743 -1.0896494e-06 -1.0583051e-06 -1.0131994e-06 -1.1974437e-06 -515.26743 0 1173145 -515.26743 -515.26743 -2.295903e-09 1.612467e-09 -5.1429355e-09 -3.3572405e-09 -515.26743 0 Loop time of 0.966426 on 1 procs for 862 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.261557071 -515.267434242 -515.267434242 Force two-norm initial, final = 1.16081 6.83765e-12 Force max component initial, final = 1.09088 4.07464e-12 Final line search alpha, max atom move = 1 4.07464e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79564 | 0.79564 | 0.79564 | 0.0 | 82.33 Neigh | 0.058982 | 0.058982 | 0.058982 | 0.0 | 6.10 Comm | 0.028877 | 0.028877 | 0.028877 | 0.0 | 2.99 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.08186 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 132 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 : 1173145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173145 -515.18633 -515.18633 328.77041 -174.89522 -14.351494 1175.558 -515.18633 0 1173200 -515.19049 -515.19049 -6.1724929 -9.8420239 -3.7852124 -4.8902425 -515.19049 0 1173300 -515.19061 -515.19061 -4.0986338 -4.4510993 -1.4088239 -6.435978 -515.19061 0 1173400 -515.19061 -515.19061 -0.11620415 1.1905206 -1.7173581 0.17822508 -515.19061 0 1173500 -515.19061 -515.19061 0.0020507216 0.0049468632 0.0026757566 -0.0014704549 -515.19061 0 1173512 -515.19061 -515.19061 -5.6204312e-06 0.0048892308 -0.0069129625 0.0020068704 -515.19061 0 Loop time of 0.405073 on 1 procs for 367 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.18633263 -515.190613041 -515.190613041 Force two-norm initial, final = 0.992956 1.23936e-05 Force max component initial, final = 0.93139 5.47862e-06 Final line search alpha, max atom move = 1 5.47862e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32507 | 0.32507 | 0.32507 | 0.0 | 80.25 Neigh | 0.033482 | 0.033482 | 0.033482 | 0.0 | 8.27 Comm | 0.012619 | 0.012619 | 0.012619 | 0.0 | 3.12 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.09 Other | | 0.03345 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1173512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173512 -515.12479 -515.12479 284.19641 -113.24296 -14.582426 980.41462 -515.12479 0 1173600 -515.12775 -515.12775 -20.268536 -26.189536 -38.028796 3.412724 -515.12775 0 1173700 -515.12777 -515.12777 -1.2352788 -0.9051324 -1.0093721 -1.791332 -515.12777 0 1173800 -515.12777 -515.12777 0.99437707 0.67019134 1.0769413 1.2359986 -515.12777 0 1173900 -515.12777 -515.12777 0.18427591 0.84913098 -0.18601151 -0.11029174 -515.12777 0 1174000 -515.12777 -515.12777 0.00044998316 -0.054765601 0.023401518 0.032714033 -515.12777 0 1174100 -515.12777 -515.12777 0.00090179397 -0.0018481341 0.00071456991 0.0038389461 -515.12777 0 1174200 -515.12777 -515.12777 -0.0013674135 -0.0016569319 -0.00060877332 -0.0018365353 -515.12777 0 1174300 -515.12777 -515.12777 -1.417995e-07 -3.2007943e-07 -3.8355282e-07 2.7823374e-07 -515.12777 0 1174321 -515.12777 -515.12777 8.3086973e-09 -6.573276e-08 1.1497553e-07 -2.4316677e-08 -515.12777 0 Loop time of 0.89267 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 = -515.124792584 -515.127769762 -515.127769762 Force two-norm initial, final = 0.824477 2.08807e-10 Force max component initial, final = 0.776993 9.11424e-11 Final line search alpha, max atom move = 1 9.11424e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74886 | 0.74886 | 0.74886 | 0.0 | 83.89 Neigh | 0.038615 | 0.038615 | 0.038615 | 0.0 | 4.33 Comm | 0.026134 | 0.026134 | 0.026134 | 0.0 | 2.93 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.10 Other | | 0.07804 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1174321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174321 -515.07799 -515.07799 241.90935 -36.330045 -11.213358 773.27145 -515.07799 0 1174400 -515.07983 -515.07983 1.7100724 -8.7806239 19.7148 -5.8039591 -515.07983 0 1174500 -515.07985 -515.07985 -0.082280097 -0.10237847 -0.61047498 0.46601315 -515.07985 0 1174600 -515.07985 -515.07985 0.14046552 0.31160767 -0.17953648 0.28932537 -515.07985 0 1174700 -515.07985 -515.07985 0.026000165 0.034755993 0.066891842 -0.023647341 -515.07985 0 1174774 -515.07985 -515.07985 0.00029300374 -0.0020943582 0.0019093211 0.0010640482 -515.07985 0 Loop time of 0.487334 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.077985555 -515.079849501 -515.079849501 Force two-norm initial, final = 0.646794 2.43272e-06 Force max component initial, final = 0.612976 1.66057e-06 Final line search alpha, max atom move = 1 1.66057e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40822 | 0.40822 | 0.40822 | 0.0 | 83.77 Neigh | 0.023046 | 0.023046 | 0.023046 | 0.0 | 4.73 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 2.90 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.10 Other | | 0.04138 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1174774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174774 -515.0465 -515.0465 201.82362 52.771531 -9.0629213 561.76227 -515.0465 0 1174800 -515.04744 -515.04744 -0.6720246 -52.619688 42.017908 8.585706 -515.04744 0 1174900 -515.04749 -515.04749 -0.6017265 -0.29330651 -1.262223 -0.24964996 -515.04749 0 1175000 -515.04749 -515.04749 1.2480109 0.17532031 1.5833035 1.985409 -515.04749 0 1175100 -515.04749 -515.04749 0.49985943 0.34898832 0.40797234 0.74261763 -515.04749 0 1175200 -515.04749 -515.04749 0.032948145 -0.024535106 -0.013512768 0.13689231 -515.04749 0 1175300 -515.04749 -515.04749 0.049974439 0.14572074 -0.030570929 0.034773503 -515.04749 0 1175392 -515.04749 -515.04749 0.024050942 0.03969205 0.042664615 -0.010203838 -515.04749 0 Loop time of 0.683737 on 1 procs for 618 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 = -515.046497928 -515.047492918 -515.047492918 Force two-norm initial, final = 0.471124 7.2099e-05 Force max component initial, final = 0.445403 3.38337e-05 Final line search alpha, max atom move = 1 3.38337e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58878 | 0.58878 | 0.58878 | 0.0 | 86.11 Neigh | 0.019535 | 0.019535 | 0.019535 | 0.0 | 2.86 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 2.69 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.09 Other | | 0.05632 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1175392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175392 -515.02978 -515.02978 90.661297 -18.52269 -9.7655247 300.27211 -515.02978 0 1175400 -515.02999 -515.02999 -173.23269 -231.06361 -216.64928 -71.985174 -515.02999 0 1175500 -515.03006 -515.03006 -0.53393312 -0.32490534 -0.87620019 -0.40069385 -515.03006 0 1175600 -515.03007 -515.03007 0.14348718 0.23955241 -0.0030589099 0.19396804 -515.03007 0 1175640 -515.03007 -515.03007 0.012388371 0.039456002 0.013422073 -0.015712962 -515.03007 0 Loop time of 0.276574 on 1 procs for 248 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.029775 -515.03006513 -515.03006513 Force two-norm initial, final = 0.25157 5.79962e-05 Force max component initial, final = 0.238115 3.12912e-05 Final line search alpha, max atom move = 1 3.12912e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22502 | 0.22502 | 0.22502 | 0.0 | 81.36 Neigh | 0.019675 | 0.019675 | 0.019675 | 0.0 | 7.11 Comm | 0.0084333 | 0.0084333 | 0.0084333 | 0.0 | 3.05 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.09 Other | | 0.02313 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1175640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175640 -515.02533 -515.02533 16.950925 -9.2382194 -10.620765 70.711758 -515.02533 0 1175700 -515.02534 -515.02534 2.8016026 5.4792162 1.4601023 1.4654893 -515.02534 0 1175800 -515.02534 -515.02534 -0.0053568008 0.0084741229 -0.022581932 -0.0019625932 -515.02534 0 1175900 -515.02534 -515.02534 -0.0015397833 -0.0015288827 -0.0021199833 -0.00097048404 -515.02534 0 1175931 -515.02534 -515.02534 0.009669653 0.0054708307 0.012942428 0.0105957 -515.02534 0 Loop time of 0.307327 on 1 procs for 291 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.02532537 -515.025342854 -515.025342854 Force two-norm initial, final = 0.0604622 1.3967e-05 Force max component initial, final = 0.0560788 1.02644e-05 Final line search alpha, max atom move = 1 1.02644e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26603 | 0.26603 | 0.26603 | 0.0 | 86.56 Neigh | 0.0048616 | 0.0048616 | 0.0048616 | 0.0 | 1.58 Comm | 0.0086608 | 0.0086608 | 0.0086608 | 0.0 | 2.82 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.11 Other | | 0.02739 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1175931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175931 -515.03321 -515.03321 -37.16883 40.468442 -10.83288 -141.14205 -515.03321 0 1176000 -515.03327 -515.03327 -2.2744632 -1.8663211 -2.8272051 -2.1298635 -515.03327 0 1176100 -515.03327 -515.03327 -0.1096659 -0.080809031 0.051404545 -0.29959323 -515.03327 0 1176200 -515.03327 -515.03327 -0.037802622 -0.10512444 0.095606699 -0.10389012 -515.03327 0 1176300 -515.03327 -515.03327 0.00037931572 -0.0049871707 0.0059350558 0.00019006201 -515.03327 0 1176303 -515.03327 -515.03327 -0.00028565399 0.0039555561 0.0036548067 -0.0084673248 -515.03327 0 Loop time of 0.407376 on 1 procs for 372 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.033208778 -515.033271656 -515.033271656 Force two-norm initial, final = 0.122142 8.77201e-06 Force max component initial, final = 0.111936 6.71529e-06 Final line search alpha, max atom move = 1 6.71529e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34883 | 0.34883 | 0.34883 | 0.0 | 85.63 Neigh | 0.0085521 | 0.0085521 | 0.0085521 | 0.0 | 2.10 Comm | 0.011484 | 0.011484 | 0.011484 | 0.0 | 2.82 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.10 Other | | 0.03802 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1176303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176303 -515.05384 -515.05384 -128.10107 1.6174228 -11.43674 -374.4839 -515.05384 0 1176400 -515.05429 -515.05429 -1.9001195 -2.1605813 -3.6107992 0.071022049 -515.05429 0 1176500 -515.05429 -515.05429 -0.46042402 -1.3238534 -0.48574026 0.42832162 -515.05429 0 1176600 -515.05429 -515.05429 -0.46114574 -0.6032425 0.39293999 -1.1731347 -515.05429 0 1176700 -515.05429 -515.05429 0.00031315417 -0.0012817531 0.0010185746 0.0012026411 -515.05429 0 1176800 -515.05429 -515.05429 -3.0292457e-05 0.00039727677 -0.00052856421 4.0410066e-05 -515.05429 0 1176888 -515.05429 -515.05429 -2.0099935e-07 1.241324e-06 3.3305127e-07 -2.1773733e-06 -515.05429 0 Loop time of 0.631467 on 1 procs for 585 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.053835206 -515.054294359 -515.054294359 Force two-norm initial, final = 0.312472 3.45569e-09 Force max component initial, final = 0.296983 1.72677e-09 Final line search alpha, max atom move = 1 1.72677e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53306 | 0.53306 | 0.53306 | 0.0 | 84.42 Neigh | 0.024218 | 0.024218 | 0.024218 | 0.0 | 3.84 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 2.90 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.10 Other | | 0.0552 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1176888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176888 -515.08969 -515.08969 -207.17024 -15.77729 -9.9807465 -595.75267 -515.08969 0 1176900 -515.09069 -515.09069 -104.70145 55.024062 -97.582779 -271.54563 -515.09069 0 1177000 -515.09088 -515.09088 -0.53944922 -1.0715763 0.64123465 -1.188006 -515.09088 0 1177100 -515.09088 -515.09088 0.16855883 0.20271415 0.15327132 0.14969101 -515.09088 0 1177200 -515.09088 -515.09088 0.18506724 0.1445474 0.25243799 0.15821631 -515.09088 0 1177300 -515.09088 -515.09088 -0.01856801 0.011084489 0.00476802 -0.071556538 -515.09088 0 1177398 -515.09088 -515.09088 -0.052487359 -0.12223798 -0.056386204 0.021162107 -515.09088 0 Loop time of 0.58352 on 1 procs for 510 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.089691054 -515.090880015 -515.090880015 Force two-norm initial, final = 0.497519 0.000112016 Force max component initial, final = 0.472407 9.69127e-05 Final line search alpha, max atom move = 1 9.69127e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47482 | 0.47482 | 0.47482 | 0.0 | 81.37 Neigh | 0.039594 | 0.039594 | 0.039594 | 0.0 | 6.79 Comm | 0.017866 | 0.017866 | 0.017866 | 0.0 | 3.06 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.09 Other | | 0.05058 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1177398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177398 -515.14091 -515.14091 -238.50523 66.420768 -6.0630692 -775.87338 -515.14091 0 1177400 -515.14103 -515.14103 -124.46085 -200.64907 -190.00996 17.276479 -515.14103 0 1177500 -515.14296 -515.14296 -0.70999095 1.1950075 -0.81623206 -2.5087483 -515.14296 0 1177600 -515.14298 -515.14298 0.89689077 0.23660872 1.3054513 1.1486123 -515.14298 0 1177700 -515.14298 -515.14298 -0.00055528725 -0.0031211895 -0.00093847974 0.0023938075 -515.14298 0 1177800 -515.14298 -515.14298 -4.2918648e-06 -1.6271401e-06 -2.8009488e-06 -8.4475055e-06 -515.14298 0 1177900 -515.14298 -515.14298 4.5638458e-09 -1.5984613e-08 -2.8624262e-08 5.8300412e-08 -515.14298 0 1177928 -515.14298 -515.14298 2.4098431e-08 2.921405e-08 4.0059865e-08 3.021377e-09 -515.14298 0 Loop time of 0.888222 on 1 procs for 530 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 = -515.140909153 -515.14297727 -515.14297727 Force two-norm initial, final = 0.650444 4.03397e-11 Force max component initial, final = 0.615125 3.17532e-11 Final line search alpha, max atom move = 1 3.17532e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74494 | 0.74494 | 0.74494 | 0.0 | 83.87 Neigh | 0.039116 | 0.039116 | 0.039116 | 0.0 | 4.40 Comm | 0.017774 | 0.017774 | 0.017774 | 0.0 | 2.00 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.06 Other | | 0.08573 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1177928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177928 -515.20678 -515.20678 -268.52995 137.0358 -0.22305882 -942.4026 -515.20678 0 1178000 -515.20984 -515.20984 -19.624404 17.465107 -47.763675 -28.574645 -515.20984 0 1178100 -515.20991 -515.20991 0.96017231 -9.7286724 3.1568698 9.4523195 -515.20991 0 1178200 -515.20991 -515.20991 -1.9689237 -1.4570891 -0.12361494 -4.3260671 -515.20991 0 1178300 -515.20991 -515.20991 -0.35073111 -0.63401307 -0.54911706 0.13093681 -515.20991 0 1178400 -515.20991 -515.20991 -0.015034303 -0.055653696 0.01415741 -0.0036066221 -515.20991 0 1178500 -515.20991 -515.20991 -0.00080736136 0.00018491727 -0.0021117964 -0.00049520499 -515.20991 0 1178600 -515.20991 -515.20991 -9.7389829e-05 -0.00012301693 -1.8647684e-05 -0.00015050488 -515.20991 0 1178700 -515.20991 -515.20991 -9.8924392e-10 -1.0504282e-07 -1.3650964e-07 2.3858473e-07 -515.20991 0 1178800 -515.20991 -515.20991 6.4840804e-10 1.9456138e-09 9.3862231e-10 -9.3901197e-10 -515.20991 0 1178818 -515.20991 -515.20991 -6.1045951e-08 -6.6980541e-08 -7.0672602e-08 -4.5484711e-08 -515.20991 0 Loop time of 0.921164 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.206775086 -515.209909226 -515.209909226 Force two-norm initial, final = 0.795632 8.70342e-11 Force max component initial, final = 0.746991 5.60045e-11 Final line search alpha, max atom move = 1 5.60045e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76535 | 0.76535 | 0.76535 | 0.0 | 83.08 Neigh | 0.052008 | 0.052008 | 0.052008 | 0.0 | 5.65 Comm | 0.026969 | 0.026969 | 0.026969 | 0.0 | 2.93 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.09 Other | | 0.07584 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1178818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178818 -515.28614 -515.28614 -322.93187 169.38869 -32.083971 -1106.1003 -515.28614 0 1178900 -515.29049 -515.29049 26.80914 29.7769 32.723706 17.926813 -515.29049 0 1179000 -515.29054 -515.29054 1.2141221 1.3422906 1.8017838 0.49829198 -515.29054 0 1179100 -515.29054 -515.29054 1.0199789 -0.021531159 2.1090129 0.97245478 -515.29054 0 1179200 -515.29054 -515.29054 0.81409838 -2.4805184 3.7175297 1.2052838 -515.29054 0 1179300 -515.29054 -515.29054 0.47453928 0.82467279 0.26902539 0.32991965 -515.29054 0 1179400 -515.29054 -515.29054 0.00075436766 0.0023808392 -0.0024353667 0.0023176305 -515.29054 0 1179500 -515.29054 -515.29054 6.5859932e-05 6.4612823e-05 5.6547882e-05 7.641909e-05 -515.29054 0 1179574 -515.29054 -515.29054 -4.098188e-06 -6.9700675e-06 -2.583224e-06 -2.7412726e-06 -515.29054 0 Loop time of 1.32315 on 1 procs for 756 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 = -515.286136137 -515.290540253 -515.290540253 Force two-norm initial, final = 0.935973 7.36935e-09 Force max component initial, final = 0.876525 5.52127e-09 Final line search alpha, max atom move = 1 5.52127e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1266 | 1.1266 | 1.1266 | 0.0 | 85.15 Neigh | 0.033147 | 0.033147 | 0.033147 | 0.0 | 2.51 Comm | 0.055228 | 0.055228 | 0.055228 | 0.0 | 4.17 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Other | | 0.1072 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1179574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179574 -515.37676 -515.37676 -395.20764 145.05018 -77.449174 -1253.2239 -515.37676 0 1179600 -515.38195 -515.38195 41.827632 120.30135 -160.53958 165.72113 -515.38195 0 1179700 -515.38257 -515.38257 -7.2706023 -35.608711 -2.1527438 15.949648 -515.38257 0 1179800 -515.38259 -515.38259 0.033597655 -4.012046 -0.39803493 4.5108739 -515.38259 0 1179900 -515.38259 -515.38259 -0.26370794 -0.59573382 0.4161872 -0.6115772 -515.38259 0 1179958 -515.38259 -515.38259 0.055080267 0.099979994 0.086897489 -0.021636681 -515.38259 0 Loop time of 0.822689 on 1 procs for 384 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 = -515.376758212 -515.382588268 -515.382588268 Force two-norm initial, final = 1.05824 0.000106869 Force max component initial, final = 0.992824 7.91698e-05 Final line search alpha, max atom move = 1 7.91698e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57532 | 0.57532 | 0.57532 | 0.0 | 69.93 Neigh | 0.14801 | 0.14801 | 0.14801 | 0.0 | 17.99 Comm | 0.027442 | 0.027442 | 0.027442 | 0.0 | 3.34 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0096014 | 0.0096014 | 0.0096014 | 0.0 | 1.17 Other | | 0.06225 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179958 -515.47791 -515.47791 -485.34217 72.371473 -94.380237 -1434.0177 -515.47791 0 1180000 -515.48467 -515.48467 49.239254 34.094371 50.55051 63.072882 -515.48467 0 1180100 -515.48503 -515.48503 -4.4277911 -12.592922 11.243288 -11.93374 -515.48503 0 1180200 -515.48503 -515.48503 1.9768149 0.65284239 2.8562918 2.4213106 -515.48503 0 1180300 -515.48503 -515.48503 0.021141346 0.040743557 0.034447655 -0.011767174 -515.48503 0 1180380 -515.48503 -515.48503 0.0015641459 -0.0012809997 0.0046141591 0.0013592783 -515.48503 0 Loop time of 0.454301 on 1 procs for 422 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.477913838 -515.485033495 -515.485033495 Force two-norm initial, final = 1.20154 4.31888e-06 Force max component initial, final = 1.13566 3.65283e-06 Final line search alpha, max atom move = 1 3.65283e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36153 | 0.36153 | 0.36153 | 0.0 | 79.58 Neigh | 0.042095 | 0.042095 | 0.042095 | 0.0 | 9.27 Comm | 0.014035 | 0.014035 | 0.014035 | 0.0 | 3.09 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.09 Other | | 0.03617 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1180380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180380 -515.5864 -515.5864 -586.99687 33.169992 -75.23738 -1718.9232 -515.5864 0 1180400 -515.59405 -515.59405 -65.820942 97.147908 -111.57449 -183.03624 -515.59405 0 1180500 -515.59546 -515.59546 -16.048779 -27.294475 -52.993963 32.142102 -515.59546 0 1180600 -515.59548 -515.59548 -2.9146458 -0.80374139 -2.5186328 -5.4215631 -515.59548 0 1180700 -515.59548 -515.59548 -1.6858553 -1.2390756 0.98505652 -4.8035469 -515.59548 0 1180800 -515.59548 -515.59548 0.095613898 0.16283607 -0.20040896 0.32441458 -515.59548 0 1180900 -515.59548 -515.59548 0.22026563 0.12256257 0.35941932 0.17881498 -515.59548 0 1180981 -515.59548 -515.59548 -0.0094040322 -0.01296113 0.0051570856 -0.020408052 -515.59548 0 Loop time of 0.611151 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.586403749 -515.595482211 -515.595482211 Force two-norm initial, final = 1.42217 2.04453e-05 Force max component initial, final = 1.36075 1.61576e-05 Final line search alpha, max atom move = 1 1.61576e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49296 | 0.49296 | 0.49296 | 0.0 | 80.66 Neigh | 0.050292 | 0.050292 | 0.050292 | 0.0 | 8.23 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 3.06 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.10 Other | | 0.04848 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180981 -515.6982 -515.6982 -557.66397 35.377253 -43.843863 -1664.5253 -515.6982 0 1181000 -515.70551 -515.70551 -43.656112 -34.462236 16.966411 -113.47251 -515.70551 0 1181100 -515.70662 -515.70662 -9.7248822 -17.26815 -10.877343 -1.0291538 -515.70662 0 1181200 -515.70663 -515.70663 -0.18713804 0.53714522 -0.11217327 -0.98638608 -515.70663 0 1181300 -515.70663 -515.70663 -0.19868687 -0.32595741 0.025118525 -0.29522172 -515.70663 0 1181400 -515.70663 -515.70663 0.12018929 0.13622272 0.069713415 0.15463173 -515.70663 0 1181500 -515.70663 -515.70663 0.013333287 0.018173378 0.0086873943 0.013139087 -515.70663 0 1181581 -515.70663 -515.70663 -0.00091503178 -0.0023738794 -0.00045345529 8.2239386e-05 -515.70663 0 Loop time of 0.637009 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698195133 -515.706629165 -515.706629165 Force two-norm initial, final = 1.37694 1.93327e-06 Force max component initial, final = 1.31709 1.87732e-06 Final line search alpha, max atom move = 1 1.87732e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53031 | 0.53031 | 0.53031 | 0.0 | 83.25 Neigh | 0.033955 | 0.033955 | 0.033955 | 0.0 | 5.33 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 2.93 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.10 Other | | 0.05336 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181581 -515.80042 -515.80042 -477.39197 13.924982 0.66016012 -1446.7611 -515.80042 0 1181600 -515.80612 -515.80612 -49.799556 80.037532 28.560693 -257.99689 -515.80612 0 1181700 -515.80678 -515.80678 -43.768372 -17.643996 -83.570294 -30.090826 -515.80678 0 1181800 -515.80682 -515.80682 0.22096551 0.17710941 -0.1924883 0.67827543 -515.80682 0 1181900 -515.80682 -515.80682 0.054084084 0.45923511 -0.09880875 -0.19817411 -515.80682 0 1182000 -515.80682 -515.80682 0.0055497031 0.003094335 0.008630278 0.0049244964 -515.80682 0 1182100 -515.80682 -515.80682 1.2649784e-05 3.6456679e-05 -4.3253951e-05 4.4746623e-05 -515.80682 0 1182200 -515.80682 -515.80682 2.1040303e-08 1.7918273e-08 5.2709718e-09 3.9931663e-08 -515.80682 0 1182300 -515.80682 -515.80682 1.0223984e-10 5.2557589e-09 -5.8536515e-09 9.0461216e-10 -515.80682 0 1182303 -515.80682 -515.80682 -2.7484278e-10 -6.1327799e-09 3.6475844e-09 1.6606671e-09 -515.80682 0 Loop time of 0.760215 on 1 procs for 722 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.800419398 -515.806821662 -515.806821662 Force two-norm initial, final = 1.19794 9.95933e-12 Force max component initial, final = 1.14431 4.84839e-12 Final line search alpha, max atom move = 1 4.84839e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63296 | 0.63296 | 0.63296 | 0.0 | 83.26 Neigh | 0.042938 | 0.042938 | 0.042938 | 0.0 | 5.65 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 2.88 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.06158 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182303 -515.87981 -515.87981 -359.10942 -39.986523 58.450982 -1095.7927 -515.87981 0 1182400 -515.88343 -515.88343 -27.422746 -15.8214 -27.515607 -38.93123 -515.88343 0 1182500 -515.88345 -515.88345 0.65917533 1.6758449 2.9066788 -2.6049977 -515.88345 0 1182600 -515.88345 -515.88345 -0.95052623 -1.09668 -0.91832612 -0.83657258 -515.88345 0 1182700 -515.88345 -515.88345 -2.3779645e-05 0.0021894102 0.00046825067 -0.0027289998 -515.88345 0 1182731 -515.88345 -515.88345 -0.00039448966 -0.00027660595 -0.002792362 0.0018854989 -515.88345 0 Loop time of 0.447264 on 1 procs for 428 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.879810314 -515.883447392 -515.883447392 Force two-norm initial, final = 0.909651 3.64986e-06 Force max component initial, final = 0.866424 2.20727e-06 Final line search alpha, max atom move = 1 2.20727e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36718 | 0.36718 | 0.36718 | 0.0 | 82.10 Neigh | 0.028938 | 0.028938 | 0.028938 | 0.0 | 6.47 Comm | 0.013512 | 0.013512 | 0.013512 | 0.0 | 3.02 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.10 Other | | 0.03711 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1182731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182731 -515.9247 -515.9247 -205.65628 -115.94287 125.74876 -626.77472 -515.9247 0 1182800 -515.92582 -515.92582 -17.801886 -15.341211 -46.735422 8.6709756 -515.92582 0 1182900 -515.92585 -515.92585 0.29873523 0.057434322 0.64552145 0.19324991 -515.92585 0 1183000 -515.92585 -515.92585 0.0092429423 -0.27167236 0.16379727 0.13560392 -515.92585 0 1183099 -515.92585 -515.92585 0.0049100832 -0.0046979942 0.012376803 0.0070514409 -515.92585 0 Loop time of 0.391336 on 1 procs for 368 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.924701762 -515.92585161 -515.92585161 Force two-norm initial, final = 0.536118 1.48953e-05 Force max component initial, final = 0.495462 9.78185e-06 Final line search alpha, max atom move = 1 9.78185e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31869 | 0.31869 | 0.31869 | 0.0 | 81.44 Neigh | 0.028055 | 0.028055 | 0.028055 | 0.0 | 7.17 Comm | 0.011906 | 0.011906 | 0.011906 | 0.0 | 3.04 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.10 Other | | 0.03223 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1183099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183099 -515.92964 -515.92964 -104.44389 -265.39946 87.86079 -135.79301 -515.92964 0 1183100 -515.92965 -515.92965 69.870062 6.8696637 140.3201 62.420427 -515.92965 0 1183200 -515.92969 -515.92969 0.60953503 2.3906769 -0.61676725 0.054695445 -515.92969 0 1183300 -515.92969 -515.92969 -0.1709551 0.20119072 -0.51774751 -0.19630852 -515.92969 0 1183400 -515.92969 -515.92969 -0.095878037 0.15931669 -0.42851352 -0.018437288 -515.92969 0 1183500 -515.92969 -515.92969 0.047183903 0.027865779 0.070622164 0.043063766 -515.92969 0 1183542 -515.92969 -515.92969 0.002748419 -0.014098566 0.011185621 0.011158202 -515.92969 0 Loop time of 0.433411 on 1 procs for 443 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.929636182 -515.929690451 -515.929690451 Force two-norm initial, final = 0.24722 1.77015e-05 Force max component initial, final = 0.209769 1.11438e-05 Final line search alpha, max atom move = 1 1.11438e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37532 | 0.37532 | 0.37532 | 0.0 | 86.60 Neigh | 0.0072913 | 0.0072913 | 0.0072913 | 0.0 | 1.68 Comm | 0.011847 | 0.011847 | 0.011847 | 0.0 | 2.73 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.10 Other | | 0.03844 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1183542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183542 -515.89735 -515.89735 71.018215 -322.33355 151.86335 383.52484 -515.89735 0 1183600 -515.89785 -515.89785 -4.7874713 -5.6215401 -0.88960932 -7.8512646 -515.89785 0 1183700 -515.89786 -515.89786 -0.35107055 -1.1610456 -1.1345749 1.2424089 -515.89786 0 1183800 -515.89786 -515.89786 -0.34155627 -0.17536341 -0.57368245 -0.27562293 -515.89786 0 1183900 -515.89786 -515.89786 -0.0047401674 0.0035010942 -0.012829564 -0.0048920322 -515.89786 0 1184000 -515.89786 -515.89786 -5.5208382e-05 0.00021995417 0.00037927837 -0.00076485768 -515.89786 0 1184096 -515.89786 -515.89786 8.3108176e-09 5.2794515e-08 -2.9449176e-08 1.5871131e-09 -515.89786 0 Loop time of 0.579842 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.8973503 -515.897863804 -515.897863804 Force two-norm initial, final = 0.427409 1.4259e-10 Force max component initial, final = 0.303115 4.1735e-11 Final line search alpha, max atom move = 1 4.1735e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49618 | 0.49618 | 0.49618 | 0.0 | 85.57 Neigh | 0.016142 | 0.016142 | 0.016142 | 0.0 | 2.78 Comm | 0.016303 | 0.016303 | 0.016303 | 0.0 | 2.81 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.10 Other | | 0.05055 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1184096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184096 -515.83625 -515.83625 223.91705 -342.38919 201.65156 812.48878 -515.83625 0 1184100 -515.83733 -515.83733 -1150.0431 -1223.6039 -1444.1303 -782.39513 -515.83733 0 1184200 -515.83827 -515.83827 -10.18864 -34.90911 29.436118 -25.092929 -515.83827 0 1184300 -515.83828 -515.83828 0.73260353 2.2012862 -0.39634838 0.39287278 -515.83828 0 1184400 -515.83828 -515.83828 0.14783622 0.36225358 -0.64871011 0.72996518 -515.83828 0 1184500 -515.83828 -515.83828 1.0192588 1.1594151 1.4952774 0.40308396 -515.83828 0 1184600 -515.83828 -515.83828 0.022848511 0.032401129 0.014192605 0.021951799 -515.83828 0 1184700 -515.83828 -515.83828 0.0026142037 0.00286868 0.0025278462 0.0024460849 -515.83828 0 1184800 -515.83828 -515.83828 -1.6498043e-07 2.4782476e-05 -1.6314066e-05 -8.9633511e-06 -515.83828 0 1184900 -515.83828 -515.83828 2.3627938e-08 1.7839545e-08 4.7172417e-11 5.2997095e-08 -515.83828 0 1184925 -515.83828 -515.83828 9.919592e-08 2.1696051e-08 1.0963409e-07 1.6625762e-07 -515.83828 0 Loop time of 0.826779 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 = -515.836245982 -515.83828236 -515.83828236 Force two-norm initial, final = 0.747213 1.61055e-10 Force max component initial, final = 0.642175 1.31392e-10 Final line search alpha, max atom move = 1 1.31392e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71593 | 0.71593 | 0.71593 | 0.0 | 86.59 Neigh | 0.016598 | 0.016598 | 0.016598 | 0.0 | 2.01 Comm | 0.022654 | 0.022654 | 0.022654 | 0.0 | 2.74 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.09 Other | | 0.07064 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1184925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184925 -515.75849 -515.75849 333.31796 -326.62274 226.22049 1100.3561 -515.75849 0 1185000 -515.76201 -515.76201 -2.419283 -0.98999508 -0.98235623 -5.2854978 -515.76201 0 1185100 -515.76204 -515.76204 0.58038216 -3.2698436 2.2058814 2.8051086 -515.76204 0 1185200 -515.76204 -515.76204 -2.0545439 -2.5382721 -1.6940525 -1.9313072 -515.76204 0 1185300 -515.76204 -515.76204 0.26418292 0.30276043 0.2481745 0.24161382 -515.76204 0 1185400 -515.76205 -515.76205 -0.0033678623 0.024548477 -0.051036124 0.01638406 -515.76205 0 1185500 -515.76205 -515.76205 -1.2050821e-05 0.00031737523 -2.3401318e-05 -0.00033012637 -515.76205 0 1185600 -515.76205 -515.76205 -2.8079855e-08 1.6108217e-08 -3.763741e-07 2.7602632e-07 -515.76205 0 1185700 -515.76205 -515.76205 -2.0569427e-08 -2.9198077e-07 1.9419963e-07 3.6072858e-08 -515.76205 0 1185741 -515.76205 -515.76205 3.7852625e-09 3.3623506e-09 4.1808628e-09 3.8125741e-09 -515.76205 0 Loop time of 0.851243 on 1 procs for 816 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.758494252 -515.762045016 -515.762045016 Force two-norm initial, final = 0.968853 1.42526e-11 Force max component initial, final = 0.869827 3.3054e-12 Final line search alpha, max atom move = 1 3.3054e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71025 | 0.71025 | 0.71025 | 0.0 | 83.44 Neigh | 0.044477 | 0.044477 | 0.044477 | 0.0 | 5.22 Comm | 0.024633 | 0.024633 | 0.024633 | 0.0 | 2.89 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.10 Other | | 0.0709 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1185741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185741 -515.82558 -515.82558 -360.27265 -76.242725 -30.646091 -973.92914 -515.82558 0 1185800 -515.82836 -515.82836 8.9783309 -46.67598 18.161714 55.449259 -515.82836 0 1185900 -515.82845 -515.82845 6.0267901 6.5540489 4.9691008 6.5572206 -515.82845 0 1186000 -515.82845 -515.82845 -0.13119762 -0.35416004 -0.24121147 0.20177866 -515.82845 0 1186100 -515.82845 -515.82845 0.019504203 -0.13925505 0.14636413 0.051403537 -515.82845 0 1186200 -515.82845 -515.82845 0.22856235 0.21443384 0.37948139 0.091771827 -515.82845 0 1186232 -515.82845 -515.82845 0.0040262061 -0.011806892 0.025449774 -0.0015642636 -515.82845 0 Loop time of 0.52168 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.825576582 -515.828449229 -515.828449229 Force two-norm initial, final = 0.8108 2.23019e-05 Force max component initial, final = 0.770055 2.01166e-05 Final line search alpha, max atom move = 1 2.01166e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4323 | 0.4323 | 0.4323 | 0.0 | 82.87 Neigh | 0.029667 | 0.029667 | 0.029667 | 0.0 | 5.69 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 2.99 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.09 Other | | 0.04356 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186232 -515.74779 -515.74779 370.70071 -308.15381 277.82604 1142.4299 -515.74779 0 1186300 -515.75149 -515.75149 38.201591 -5.9395428 83.300198 37.244119 -515.75149 0 1186400 -515.75153 -515.75153 4.9510054 10.662721 -0.069962995 4.2602582 -515.75153 0 1186500 -515.75153 -515.75153 1.2553888 4.6306962 -0.45044545 -0.41408447 -515.75153 0 1186600 -515.75153 -515.75153 -0.0045284035 0.080380981 -0.1893267 0.09536051 -515.75153 0 1186700 -515.75153 -515.75153 -0.0011679547 -0.0012085318 -0.0010267211 -0.0012686112 -515.75153 0 1186800 -515.75153 -515.75153 -3.6099204e-05 -3.8577258e-06 -3.1712248e-05 -7.2727638e-05 -515.75153 0 1186900 -515.75153 -515.75153 -2.1076248e-07 3.9635692e-07 -7.8185543e-07 -2.4678893e-07 -515.75153 0 1186994 -515.75153 -515.75153 3.2139452e-09 -2.4865149e-08 4.1468066e-08 -6.9610808e-09 -515.75153 0 Loop time of 0.73875 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 = -515.747791912 -515.751534902 -515.751534902 Force two-norm initial, final = 1.00552 3.96828e-11 Force max component initial, final = 0.903066 3.27849e-11 Final line search alpha, max atom move = 1 3.27849e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62961 | 0.62961 | 0.62961 | 0.0 | 85.23 Neigh | 0.026712 | 0.026712 | 0.026712 | 0.0 | 3.62 Comm | 0.020672 | 0.020672 | 0.020672 | 0.0 | 2.80 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.09 Other | | 0.06096 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186994 -515.67141 -515.67141 409.42484 -223.94392 260.93494 1191.2835 -515.67141 0 1187000 -515.6741 -515.6741 -5.4917412 4.8953802 13.669591 -35.040195 -515.6741 0 1187100 -515.67537 -515.67537 -45.432444 -43.420018 -55.791357 -37.085958 -515.67537 0 1187200 -515.67537 -515.67537 0.76524014 0.68838343 -3.5291369 5.1364739 -515.67537 0 1187300 -515.67537 -515.67537 -0.15020042 -0.32707497 -0.046482734 -0.077043561 -515.67537 0 1187400 -515.67537 -515.67537 0.020874069 0.030831463 0.0087354702 0.023055273 -515.67537 0 1187500 -515.67537 -515.67537 0.023993185 0.0065618329 0.019948876 0.045468847 -515.67537 0 1187600 -515.67537 -515.67537 0.0011027523 -0.0031945767 -0.00097458783 0.0074774215 -515.67537 0 1187628 -515.67537 -515.67537 0.011927224 0.014998458 0.012034938 0.0087482754 -515.67537 0 Loop time of 0.644515 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671410484 -515.675370588 -515.675370588 Force two-norm initial, final = 1.02624 1.6828e-05 Force max component initial, final = 0.941908 1.18635e-05 Final line search alpha, max atom move = 1 1.18635e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53888 | 0.53888 | 0.53888 | 0.0 | 83.61 Neigh | 0.033567 | 0.033567 | 0.033567 | 0.0 | 5.21 Comm | 0.018751 | 0.018751 | 0.018751 | 0.0 | 2.91 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.09 Other | | 0.05263 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187628 -515.604 -515.604 421.30879 -110.31494 234.23143 1140.0099 -515.604 0 1187700 -515.60752 -515.60752 -30.073925 -20.573976 -27.891029 -41.75677 -515.60752 0 1187800 -515.60754 -515.60754 0.59759328 -1.4057399 1.6620016 1.5365182 -515.60754 0 1187900 -515.60754 -515.60754 -0.3492766 0.78697895 -0.51762689 -1.3171819 -515.60754 0 1188000 -515.60754 -515.60754 -0.84796378 0.29636178 -1.5042322 -1.3360209 -515.60754 0 1188100 -515.60754 -515.60754 -0.00080961841 0.0017712435 -0.0083575198 0.0041574211 -515.60754 0 1188113 -515.60754 -515.60754 0.021839599 0.0095135766 -0.021606332 0.077611551 -515.60754 0 Loop time of 0.51845 on 1 procs for 485 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.603995746 -515.60754448 -515.60754448 Force two-norm initial, final = 0.967101 6.44152e-05 Force max component initial, final = 0.90161 6.13786e-05 Final line search alpha, max atom move = 1 6.13786e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43002 | 0.43002 | 0.43002 | 0.0 | 82.94 Neigh | 0.029222 | 0.029222 | 0.029222 | 0.0 | 5.64 Comm | 0.015256 | 0.015256 | 0.015256 | 0.0 | 2.94 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.09 Other | | 0.04341 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 67 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 : 1188113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188113 -515.54963 -515.54963 342.30223 -126.29814 176.89831 976.30651 -515.54963 0 1188200 -515.55214 -515.55214 -11.444524 -8.798386 -17.014605 -8.5205812 -515.55214 0 1188300 -515.55216 -515.55216 0.88810931 2.2431325 -0.81518953 1.236385 -515.55216 0 1188400 -515.55216 -515.55216 0.42236653 0.65523993 0.26750975 0.34434991 -515.55216 0 1188500 -515.55216 -515.55216 0.61073487 0.9194665 -0.045869185 0.9586073 -515.55216 0 1188600 -515.55216 -515.55216 0.017817344 -0.00069857396 0.016032134 0.038118473 -515.55216 0 1188700 -515.55216 -515.55216 8.8851244e-05 0.00019294396 0.00024483357 -0.0001712238 -515.55216 0 1188788 -515.55216 -515.55216 7.7594844e-05 0.00025500148 5.3037028e-06 -2.7520651e-05 -515.55216 0 Loop time of 0.652049 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.549628975 -515.552157124 -515.552157124 Force two-norm initial, final = 0.82542 2.33599e-07 Force max component initial, final = 0.772359 2.01792e-07 Final line search alpha, max atom move = 1 2.01792e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55541 | 0.55541 | 0.55541 | 0.0 | 85.18 Neigh | 0.024536 | 0.024536 | 0.024536 | 0.0 | 3.76 Comm | 0.018381 | 0.018381 | 0.018381 | 0.0 | 2.82 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.10 Other | | 0.05299 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188788 -515.50866 -515.50866 296.31813 -46.921916 134.75508 801.12123 -515.50866 0 1188800 -515.51003 -515.51003 262.43778 107.10481 173.64725 506.56129 -515.51003 0 1188900 -515.5103 -515.5103 -6.7235158 -7.0572779 -4.028936 -9.0843335 -515.5103 0 1189000 -515.5103 -515.5103 -0.57778549 0.12083813 -0.22321093 -1.6309837 -515.5103 0 1189100 -515.5103 -515.5103 0.73258812 1.1529394 0.078594032 0.96623095 -515.5103 0 1189200 -515.5103 -515.5103 0.059090007 -0.090646965 0.12303849 0.14487849 -515.5103 0 1189300 -515.5103 -515.5103 0.00071810449 0.00082807405 0.00037757517 0.00094866425 -515.5103 0 1189310 -515.5103 -515.5103 0.00013516147 0.00020585089 0.00010902207 9.0611435e-05 -515.5103 0 Loop time of 0.519117 on 1 procs for 522 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.508661372 -515.510302082 -515.510302082 Force two-norm initial, final = 0.669711 2.38069e-07 Force max component initial, final = 0.633918 1.62925e-07 Final line search alpha, max atom move = 1 1.62925e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44029 | 0.44029 | 0.44029 | 0.0 | 84.81 Neigh | 0.020572 | 0.020572 | 0.020572 | 0.0 | 3.96 Comm | 0.014739 | 0.014739 | 0.014739 | 0.0 | 2.84 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.0429 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1189310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189310 -515.48302 -515.48302 246.42583 36.425855 97.01621 605.83542 -515.48302 0 1189400 -515.48389 -515.48389 -4.8537928 -2.6358631 -3.882679 -8.0428364 -515.48389 0 1189500 -515.48389 -515.48389 -0.33928037 -1.8456194 -0.25045767 1.078236 -515.48389 0 1189600 -515.48389 -515.48389 -0.016692276 -0.055165301 0.010386133 -0.0052976604 -515.48389 0 1189700 -515.48389 -515.48389 -0.017878705 -0.019153324 -0.01745425 -0.017028539 -515.48389 0 1189800 -515.48389 -515.48389 -1.5039704e-07 -9.1063455e-08 6.8616951e-08 -4.2874461e-07 -515.48389 0 1189882 -515.48389 -515.48389 -5.140354e-09 -3.7718034e-09 -7.7943048e-09 -3.8549537e-09 -515.48389 0 Loop time of 0.590088 on 1 procs for 572 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.483024661 -515.483894166 -515.483894166 Force two-norm initial, final = 0.503148 1.01551e-11 Force max component initial, final = 0.479489 6.16995e-12 Final line search alpha, max atom move = 1 6.16995e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49621 | 0.49621 | 0.49621 | 0.0 | 84.09 Neigh | 0.027428 | 0.027428 | 0.027428 | 0.0 | 4.65 Comm | 0.016996 | 0.016996 | 0.016996 | 0.0 | 2.88 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.04882 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1189882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189882 -515.47143 -515.47143 112.9939 -38.789763 46.942362 330.8291 -515.47143 0 1189900 -515.47161 -515.47161 17.466201 -40.038599 63.37683 29.060371 -515.47161 0 1190000 -515.47166 -515.47166 -0.26289876 3.7449281 -1.6412051 -2.8924193 -515.47166 0 1190100 -515.47166 -515.47166 0.5933936 0.79414972 0.036651926 0.94937917 -515.47166 0 1190200 -515.47166 -515.47166 -0.0084268908 -0.048142868 0.002711588 0.020150607 -515.47166 0 1190300 -515.47166 -515.47166 0.00057454683 0.0062038372 -0.0035083378 -0.00097185887 -515.47166 0 1190400 -515.47166 -515.47166 3.4958149e-07 -2.1072221e-06 -2.4781224e-05 2.7937191e-05 -515.47166 0 1190500 -515.47166 -515.47166 3.5651529e-09 1.4292495e-08 -1.3407512e-08 9.8104756e-09 -515.47166 0 1190518 -515.47166 -515.47166 -2.3005667e-08 -3.2520938e-08 -8.8292457e-09 -2.7666816e-08 -515.47166 0 Loop time of 0.634835 on 1 procs for 636 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.471428628 -515.471663082 -515.471663082 Force two-norm initial, final = 0.272746 3.64936e-11 Force max component initial, final = 0.261879 2.57459e-11 Final line search alpha, max atom move = 1 2.57459e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54398 | 0.54398 | 0.54398 | 0.0 | 85.69 Neigh | 0.019198 | 0.019198 | 0.019198 | 0.0 | 3.02 Comm | 0.017853 | 0.017853 | 0.017853 | 0.0 | 2.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.10 Other | | 0.05306 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1190518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190518 -515.47283 -515.47283 32.357411 29.817545 -0.89930558 68.153992 -515.47283 0 1190600 -515.47284 -515.47284 0.0084246533 -0.048396112 -0.04201865 0.11568872 -515.47284 0 1190700 -515.47284 -515.47284 -0.010667173 -0.0096791175 -0.0078205392 -0.014501861 -515.47284 0 1190733 -515.47284 -515.47284 -0.002523019 -0.0039215936 -0.0053458645 0.001698401 -515.47284 0 Loop time of 0.21955 on 1 procs for 215 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.472833616 -515.472838965 -515.472838965 Force two-norm initial, final = 0.0593149 6.12114e-06 Force max component initial, final = 0.0539544 4.2322e-06 Final line search alpha, max atom move = 1 4.2322e-06 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19168 | 0.19168 | 0.19168 | 0.0 | 87.31 Neigh | 0.0028303 | 0.0028303 | 0.0028303 | 0.0 | 1.29 Comm | 0.0058858 | 0.0058858 | 0.0058858 | 0.0 | 2.68 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.10 Other | | 0.01888 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1190733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190733 -515.48666 -515.48666 -75.763917 73.437774 -52.276864 -248.45266 -515.48666 0 1190800 -515.48685 -515.48685 7.0840072 11.298509 2.7685897 7.1849227 -515.48685 0 1190900 -515.48686 -515.48686 0.17078897 0.043510091 1.4413916 -0.97253476 -515.48686 0 1191000 -515.48686 -515.48686 -0.012709344 -0.43116598 -0.66809043 1.0611284 -515.48686 0 1191100 -515.48686 -515.48686 0.089474009 -0.0032628976 -0.78555131 1.0572362 -515.48686 0 1191200 -515.48686 -515.48686 0.0017381482 0.0057815021 0.0024165598 -0.0029836173 -515.48686 0 1191300 -515.48686 -515.48686 0.00033239408 0.00074225665 0.00069483614 -0.00043991056 -515.48686 0 1191400 -515.48686 -515.48686 4.0018561e-06 1.8081786e-05 -2.8357227e-05 2.2281009e-05 -515.48686 0 1191411 -515.48686 -515.48686 -1.4862855e-05 -3.9389527e-05 -6.282202e-06 1.0831648e-06 -515.48686 0 Loop time of 0.670196 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.486656232 -515.48685832 -515.48685832 Force two-norm initial, final = 0.219034 3.17578e-08 Force max component initial, final = 0.196693 3.11807e-08 Final line search alpha, max atom move = 1 3.11807e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57709 | 0.57709 | 0.57709 | 0.0 | 86.11 Neigh | 0.018087 | 0.018087 | 0.018087 | 0.0 | 2.70 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 2.76 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.05582 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1191411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191411 -515.51413 -515.51413 -198.32622 -23.218402 -90.977266 -480.783 -515.51413 0 1191500 -515.51491 -515.51491 -4.4935036 -3.4757482 -8.3858852 -1.6188773 -515.51491 0 1191600 -515.51492 -515.51492 -0.034755483 0.066964831 0.052111876 -0.22334316 -515.51492 0 1191700 -515.51492 -515.51492 -0.035957703 -0.019099291 -0.028107821 -0.060665996 -515.51492 0 1191766 -515.51492 -515.51492 0.00024860631 0.0002513627 0.00025537822 0.00023907802 -515.51492 0 Loop time of 0.369213 on 1 procs for 355 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.514131518 -515.514917096 -515.514917096 Force two-norm initial, final = 0.408504 3.73033e-07 Force max component initial, final = 0.380598 2.02132e-07 Final line search alpha, max atom move = 1 2.02132e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30392 | 0.30392 | 0.30392 | 0.0 | 82.32 Neigh | 0.025269 | 0.025269 | 0.025269 | 0.0 | 6.84 Comm | 0.010736 | 0.010736 | 0.010736 | 0.0 | 2.91 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.09 Other | | 0.02891 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1191766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191766 -515.55567 -515.55567 -225.8326 81.229662 -120.73902 -637.98844 -515.55567 0 1191800 -515.55701 -515.55701 -87.753787 -58.64399 -41.879606 -162.73777 -515.55701 0 1191900 -515.55709 -515.55709 -1.6420099 -1.1690488 -0.46902849 -3.2879523 -515.55709 0 1192000 -515.55709 -515.55709 0.049785512 -1.2586854 2.4241421 -1.0161002 -515.55709 0 1192100 -515.5571 -515.5571 1.2889445 0.93386882 2.3355018 0.59746295 -515.5571 0 1192200 -515.5571 -515.5571 0.016827506 0.04750567 0.064827377 -0.061850528 -515.5571 0 1192300 -515.5571 -515.5571 0.00043963262 0.00015272908 0.0016943846 -0.00052821585 -515.5571 0 1192400 -515.5571 -515.5571 2.0726343e-05 -3.781538e-05 -1.7787493e-06 0.00010177316 -515.5571 0 1192500 -515.5571 -515.5571 -2.1695381e-07 4.6108964e-07 -9.3283438e-07 -1.7911669e-07 -515.5571 0 1192568 -515.5571 -515.5571 -1.1995819e-08 -7.6093212e-09 -2.325019e-08 -5.1279457e-09 -515.5571 0 Loop time of 0.83368 on 1 procs for 802 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.55566551 -515.557095367 -515.557095367 Force two-norm initial, final = 0.546268 2.19551e-11 Force max component initial, final = 0.504969 1.83995e-11 Final line search alpha, max atom move = 1 1.83995e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71704 | 0.71704 | 0.71704 | 0.0 | 86.01 Neigh | 0.024563 | 0.024563 | 0.024563 | 0.0 | 2.95 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Other | | 0.06861 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1192568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192568 -515.60918 -515.60918 -275.51887 115.49618 -159.3658 -782.687 -515.60918 0 1192600 -515.61124 -515.61124 -157.81106 -120.84476 -141.6771 -210.91132 -515.61124 0 1192700 -515.6114 -515.6114 -5.0411381 -0.12237252 -10.619214 -4.3818281 -515.6114 0 1192800 -515.6114 -515.6114 0.43994072 0.58287727 3.1146195 -2.3776746 -515.6114 0 1192900 -515.6114 -515.6114 0.32485903 1.4443754 -0.18467452 -0.28512378 -515.6114 0 1193000 -515.6114 -515.6114 -0.01970362 -0.029995774 -0.022304512 -0.006810574 -515.6114 0 1193100 -515.6114 -515.6114 3.8855514e-06 2.1518979e-05 -2.3386113e-05 1.3523788e-05 -515.6114 0 1193200 -515.6114 -515.6114 5.3583e-07 5.139084e-07 6.0575446e-07 4.8782716e-07 -515.6114 0 1193300 -515.6114 -515.6114 -2.4394675e-09 -3.2944372e-09 -1.807435e-09 -2.2165302e-09 -515.6114 0 1193323 -515.6114 -515.6114 -1.979144e-09 1.4663036e-08 -7.9282696e-11 -2.0521186e-08 -515.6114 0 Loop time of 0.784115 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.609179416 -515.611404514 -515.611404514 Force two-norm initial, final = 0.674307 2.15323e-11 Force max component initial, final = 0.619389 1.62403e-11 Final line search alpha, max atom move = 1 1.62403e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65985 | 0.65985 | 0.65985 | 0.0 | 84.15 Neigh | 0.036031 | 0.036031 | 0.036031 | 0.0 | 4.60 Comm | 0.02236 | 0.02236 | 0.02236 | 0.0 | 2.85 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.06497 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1193323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193323 -515.67377 -515.67377 -320.61129 124.83144 -199.03803 -887.62729 -515.67377 0 1193400 -515.67666 -515.67666 -21.21444 -19.728081 -6.3204496 -37.594789 -515.67666 0 1193500 -515.67671 -515.67671 -2.9380891 -1.3853445 -4.0224639 -3.4064587 -515.67671 0 1193600 -515.67671 -515.67671 -0.13645697 0.021120918 -0.23870164 -0.19179019 -515.67671 0 1193700 -515.67671 -515.67671 0.011885922 0.020413815 0.02345207 -0.0082081198 -515.67671 0 1193800 -515.67671 -515.67671 -7.4487485e-06 -2.2438736e-05 -2.8170164e-05 2.8262654e-05 -515.67671 0 1193900 -515.67671 -515.67671 1.9555836e-06 1.7026324e-06 2.2865963e-06 1.877522e-06 -515.67671 0 1194000 -515.67671 -515.67671 1.8827584e-08 2.4104937e-08 2.0775139e-08 1.1602678e-08 -515.67671 0 1194001 -515.67671 -515.67671 -1.8863407e-09 5.0111413e-09 -8.0969039e-09 -2.5732595e-09 -515.67671 0 Loop time of 0.667841 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67376679 -515.676711134 -515.676711134 Force two-norm initial, final = 0.768168 1.0734e-11 Force max component initial, final = 0.702281 6.40482e-12 Final line search alpha, max atom move = 1 6.40482e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56458 | 0.56458 | 0.56458 | 0.0 | 84.54 Neigh | 0.029603 | 0.029603 | 0.029603 | 0.0 | 4.43 Comm | 0.018863 | 0.018863 | 0.018863 | 0.0 | 2.82 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.11 Other | | 0.05393 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1194001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194001 -515.74478 -515.74478 -294.04266 226.40313 -215.23824 -893.29287 -515.74478 0 1194100 -515.74786 -515.74786 -1.6830842 -0.91379826 -7.2939002 3.158446 -515.74786 0 1194200 -515.74789 -515.74789 1.1821205 0.49587092 -0.1154468 3.1659374 -515.74789 0 1194300 -515.74789 -515.74789 0.41413927 -0.63918573 0.50265153 1.378952 -515.74789 0 1194400 -515.74789 -515.74789 0.22373521 0.28867965 0.042336805 0.34018916 -515.74789 0 1194500 -515.74789 -515.74789 0.089374926 0.14348045 0.093055043 0.031589284 -515.74789 0 1194578 -515.74789 -515.74789 0.0080541168 -0.0053382634 0.0036928388 0.025807775 -515.74789 0 Loop time of 0.595866 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744775333 -515.747886414 -515.747886414 Force two-norm initial, final = 0.79177 2.49241e-05 Force max component initial, final = 0.706587 2.04153e-05 Final line search alpha, max atom move = 1 2.04153e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49257 | 0.49257 | 0.49257 | 0.0 | 82.66 Neigh | 0.037727 | 0.037727 | 0.037727 | 0.0 | 6.33 Comm | 0.017299 | 0.017299 | 0.017299 | 0.0 | 2.90 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.09 Other | | 0.04764 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1194578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194578 -515.81447 -515.81447 -241.18994 304.16228 -222.85772 -804.87437 -515.81447 0 1194600 -515.81686 -515.81686 18.086933 77.327782 -23.225452 0.15847046 -515.81686 0 1194700 -515.81723 -515.81723 7.443949 11.080786 6.6615343 4.5895268 -515.81723 0 1194800 -515.81724 -515.81724 -1.5779653 -1.3574674 -1.082742 -2.2936865 -515.81724 0 1194900 -515.81724 -515.81724 -0.049034028 0.034727835 -0.081184163 -0.10064576 -515.81724 0 1195000 -515.81724 -515.81724 0.044235159 0.064785632 0.054847771 0.013072076 -515.81724 0 1195080 -515.81724 -515.81724 0.00014745217 0.00016853128 8.604055e-05 0.00018778469 -515.81724 0 Loop time of 0.507883 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 = -515.814470148 -515.817240603 -515.817240603 Force two-norm initial, final = 0.743426 3.19853e-07 Force max component initial, final = 0.636502 1.48516e-07 Final line search alpha, max atom move = 1 1.48516e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42762 | 0.42762 | 0.42762 | 0.0 | 84.20 Neigh | 0.023503 | 0.023503 | 0.023503 | 0.0 | 4.63 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 2.87 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.09 Other | | 0.04164 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1195080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195080 -515.87479 -515.87479 -234.54879 309.29903 -224.45377 -788.49163 -515.87479 0 1195100 -515.87664 -515.87664 116.33057 148.04558 28.903693 172.04245 -515.87664 0 1195200 -515.87701 -515.87701 -24.762765 7.2775714 -63.022353 -18.543514 -515.87701 0 1195300 -515.87704 -515.87704 0.61035638 5.3615152 1.0253782 -4.5558242 -515.87704 0 1195400 -515.87704 -515.87704 1.07743 0.93607686 1.3461704 0.95004274 -515.87704 0 1195500 -515.87704 -515.87704 0.15809295 -0.30034159 1.4251905 -0.65057007 -515.87704 0 1195600 -515.87704 -515.87704 -0.064734244 -0.084885054 -0.069791008 -0.039526668 -515.87704 0 1195700 -515.87704 -515.87704 -4.4138145e-05 -0.00062143653 -0.00065012823 0.0011391503 -515.87704 0 1195800 -515.87704 -515.87704 9.1559368e-05 6.85333e-05 6.6063193e-05 0.00014008161 -515.87704 0 1195871 -515.87704 -515.87704 -9.127505e-08 8.1909365e-08 -4.0297937e-10 -3.5533154e-07 -515.87704 0 Loop time of 0.776033 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874792408 -515.877037847 -515.877037847 Force two-norm initial, final = 0.72321 3.03885e-10 Force max component initial, final = 0.623415 2.8097e-10 Final line search alpha, max atom move = 1 2.8097e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6448 | 0.6448 | 0.6448 | 0.0 | 83.09 Neigh | 0.047275 | 0.047275 | 0.047275 | 0.0 | 6.09 Comm | 0.022616 | 0.022616 | 0.022616 | 0.0 | 2.91 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.06048 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195871 -515.91596 -515.91596 -125.45084 327.0157 -203.07934 -500.2889 -515.91596 0 1195900 -515.91672 -515.91672 -15.458948 -6.3367427 -33.715375 -6.3247255 -515.91672 0 1196000 -515.91681 -515.91681 -5.2416165 -10.784025 -2.4641924 -2.4766326 -515.91681 0 1196100 -515.91681 -515.91681 -1.1774966 0.47834087 -0.96455005 -3.0462807 -515.91681 0 1196200 -515.91681 -515.91681 -0.196495 -0.43603247 0.2204838 -0.37393633 -515.91681 0 1196300 -515.91681 -515.91681 -0.075097062 -0.23226725 -0.09602609 0.10300215 -515.91681 0 1196400 -515.91681 -515.91681 0.0081224343 0.0071803784 0.0083844542 0.0088024704 -515.91681 0 1196480 -515.91681 -515.91681 -0.00016385105 -0.00019847733 -0.00020002329 -9.3052538e-05 -515.91681 0 Loop time of 0.612823 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915959456 -515.916806254 -515.916806254 Force two-norm initial, final = 0.515235 3.2561e-07 Force max component initial, final = 0.395473 1.58118e-07 Final line search alpha, max atom move = 1 1.58118e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51397 | 0.51397 | 0.51397 | 0.0 | 83.87 Neigh | 0.031399 | 0.031399 | 0.031399 | 0.0 | 5.12 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 2.85 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.09 Other | | 0.04934 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1196480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196480 -515.92575 -515.92575 -13.587719 280.38456 -161.02656 -160.12116 -515.92575 0 1196500 -515.9258 -515.9258 -2.7567109 -49.165943 56.974227 -16.078417 -515.9258 0 1196600 -515.92581 -515.92581 0.014789304 -0.092713504 0.044224454 0.092856962 -515.92581 0 1196700 -515.92581 -515.92581 -0.0036203113 -0.067156912 0.082092348 -0.025796371 -515.92581 0 1196775 -515.92581 -515.92581 0.008834141 0.0098293505 0.0085028563 0.0081702164 -515.92581 0 Loop time of 0.295156 on 1 procs for 295 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.925745448 -515.925808578 -515.925808578 Force two-norm initial, final = 0.285917 1.54061e-05 Force max component initial, final = 0.22162 7.76806e-06 Final line search alpha, max atom move = 1 7.76806e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25213 | 0.25213 | 0.25213 | 0.0 | 85.42 Neigh | 0.0095088 | 0.0095088 | 0.0095088 | 0.0 | 3.22 Comm | 0.0083561 | 0.0083561 | 0.0083561 | 0.0 | 2.83 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.10 Other | | 0.02482 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1196775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196775 -515.89788 -515.89788 178.9976 240.65482 -92.301727 388.63971 -515.89788 0 1196800 -515.89844 -515.89844 -15.579982 -22.083294 -5.7436394 -18.913013 -515.89844 0 1196900 -515.8985 -515.8985 -2.1015936 -1.3732764 -10.374663 5.4431587 -515.8985 0 1197000 -515.8985 -515.8985 -0.0061736203 0.044328369 -0.0056400194 -0.05720921 -515.8985 0 1197100 -515.8985 -515.8985 0.029631954 0.02163188 -0.037938398 0.10520238 -515.8985 0 1197160 -515.8985 -515.8985 -0.0061382484 -0.032413347 0.0061824484 0.0078161533 -515.8985 0 Loop time of 0.40587 on 1 procs for 385 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897883353 -515.898495658 -515.898495658 Force two-norm initial, final = 0.388425 2.69517e-05 Force max component initial, final = 0.307183 2.56211e-05 Final line search alpha, max atom move = 1 2.56211e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33987 | 0.33987 | 0.33987 | 0.0 | 83.74 Neigh | 0.019443 | 0.019443 | 0.019443 | 0.0 | 4.79 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 2.92 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.09 Other | | 0.03425 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197160 -515.83335 -515.83335 302.84636 91.773377 -80.64191 897.40761 -515.83335 0 1197200 -515.83592 -515.83592 5.5292692 25.459761 -23.837068 14.965115 -515.83592 0 1197300 -515.83605 -515.83605 4.2039724 9.0099455 3.7643701 -0.16239833 -515.83605 0 1197400 -515.83606 -515.83606 0.45977794 -3.3356528 1.2586395 3.4563471 -515.83606 0 1197500 -515.83606 -515.83606 1.0523275 -1.3502566 1.8018044 2.7054349 -515.83606 0 1197600 -515.83606 -515.83606 0.0059810625 0.013257822 -0.025770232 0.030455597 -515.83606 0 1197602 -515.83606 -515.83606 0.0030119924 0.0025763929 0.0056077908 0.00085179364 -515.83606 0 Loop time of 0.456626 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833352087 -515.836059622 -515.836059622 Force two-norm initial, final = 0.759414 8.74579e-06 Force max component initial, final = 0.709397 4.43396e-06 Final line search alpha, max atom move = 1 4.43396e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36886 | 0.36886 | 0.36886 | 0.0 | 80.78 Neigh | 0.038262 | 0.038262 | 0.038262 | 0.0 | 8.38 Comm | 0.013665 | 0.013665 | 0.013665 | 0.0 | 2.99 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.09 Other | | 0.03535 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1197602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197602 -515.74 -515.74 401.75782 -9.2720889 -47.152416 1261.698 -515.74 0 1197700 -515.74547 -515.74547 -30.179923 39.258458 -77.810997 -51.98723 -515.74547 0 1197800 -515.74548 -515.74548 -0.18130181 -0.85559502 -3.5838632 3.8955527 -515.74548 0 1197900 -515.74548 -515.74548 0.51496712 1.9290955 -1.4350906 1.0508964 -515.74548 0 1198000 -515.74548 -515.74548 0.24035593 1.3949135 -0.9279965 0.25415079 -515.74548 0 1198100 -515.74548 -515.74548 0.022153475 -0.14786829 0.40106385 -0.18673513 -515.74548 0 1198200 -515.74548 -515.74548 -0.051277797 -0.10582583 -0.096992693 0.048985137 -515.74548 0 1198249 -515.74548 -515.74548 0.00017073937 -0.0027213567 0.0033923372 -0.00015876239 -515.74548 0 Loop time of 0.669891 on 1 procs for 647 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.739995752 -515.745483147 -515.745483147 Force two-norm initial, final = 1.06164 5.41103e-06 Force max component initial, final = 0.997567 2.68296e-06 Final line search alpha, max atom move = 1 2.68296e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56185 | 0.56185 | 0.56185 | 0.0 | 83.87 Neigh | 0.03395 | 0.03395 | 0.03395 | 0.0 | 5.07 Comm | 0.019089 | 0.019089 | 0.019089 | 0.0 | 2.85 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.09 Other | | 0.05429 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198249 -515.63013 -515.63013 473.64687 -79.163851 -24.560168 1524.6646 -515.63013 0 1198300 -515.63774 -515.63774 8.5222182 26.096413 -15.818893 15.289134 -515.63774 0 1198400 -515.63792 -515.63792 -1.1647275 0.756058 -2.4066746 -1.8435658 -515.63792 0 1198500 -515.63792 -515.63792 -1.9910523 -2.8057464 -2.8383264 -0.32908413 -515.63792 0 1198600 -515.63792 -515.63792 -0.33004018 -0.34060032 -0.34246684 -0.30705337 -515.63792 0 1198700 -515.63792 -515.63792 -0.18465074 -0.36623202 -0.56329 0.37556978 -515.63792 0 1198800 -515.63792 -515.63792 -0.38611005 -0.2189889 -0.41445234 -0.52488891 -515.63792 0 1198900 -515.63792 -515.63792 -0.047063913 0.042447186 -0.3423719 0.15873297 -515.63792 0 1199000 -515.63792 -515.63792 -0.079945115 -0.024153292 -0.21551657 -0.00016548552 -515.63792 0 1199100 -515.63792 -515.63792 -0.025748299 -0.022167057 -0.029959016 -0.025118824 -515.63792 0 1199200 -515.63792 -515.63792 -0.0034048129 0.017356294 -0.018446335 -0.0091243977 -515.63792 0 1199300 -515.63792 -515.63792 -0.0059466177 -0.00027532366 -0.010716001 -0.0068485282 -515.63792 0 1199330 -515.63792 -515.63792 6.7923717e-05 -0.00061198807 0.00066217636 0.00015358286 -515.63792 0 Loop time of 1.10071 on 1 procs for 1081 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 = -515.630132853 -515.637922219 -515.637922219 Force two-norm initial, final = 1.28263 7.87635e-07 Force max component initial, final = 1.20583 5.23886e-07 Final line search alpha, max atom move = 1 5.23886e-07 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94922 | 0.94922 | 0.94922 | 0.0 | 86.24 Neigh | 0.024469 | 0.024469 | 0.024469 | 0.0 | 2.22 Comm | 0.02881 | 0.02881 | 0.02881 | 0.0 | 2.62 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.09 Other | | 0.09701 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1199330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199330 -515.51558 -515.51558 538.38035 -107.23712 24.590616 1697.7875 -515.51558 0 1199400 -515.52461 -515.52461 6.442045 11.357785 11.899536 -3.931186 -515.52461 0 1199500 -515.52482 -515.52482 0.73811509 0.60597315 0.021560458 1.5868116 -515.52482 0 1199600 -515.52482 -515.52482 0.76208529 1.7616445 0.55461649 -0.030005073 -515.52482 0 1199700 -515.52482 -515.52482 -1.3982393 -2.4290156 0.86183231 -2.6275345 -515.52482 0 1199800 -515.52482 -515.52482 -0.017758414 0.1231393 -0.328979 0.15256445 -515.52482 0 1199900 -515.52482 -515.52482 -0.00042950859 0.0021945922 -0.010615759 0.0071326409 -515.52482 0 1199978 -515.52482 -515.52482 0.0026016445 0.038679712 -0.0071739703 -0.023700808 -515.52482 0 Loop time of 0.764415 on 1 procs for 648 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 = -515.515583243 -515.524823829 -515.524823829 Force two-norm initial, final = 1.42475 3.72723e-05 Force max component initial, final = 1.34323 3.06198e-05 Final line search alpha, max atom move = 1 3.06198e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65509 | 0.65509 | 0.65509 | 0.0 | 85.70 Neigh | 0.037861 | 0.037861 | 0.037861 | 0.0 | 4.95 Comm | 0.01889 | 0.01889 | 0.01889 | 0.0 | 2.47 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.08 Other | | 0.05184 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199978 -515.40626 -515.40626 566.52111 -99.71054 62.058857 1737.215 -515.40626 0 1200000 -515.41473 -515.41473 -145.7078 -51.617599 -464.64117 79.13537 -515.41473 0 1200100 -515.41557 -515.41557 14.56917 8.8599769 0.82417561 34.023358 -515.41557 0 1200200 -515.41559 -515.41559 2.9198438 4.1334082 -0.26917972 4.8953028 -515.41559 0 1200300 -515.41559 -515.41559 2.5831213 3.4783787 4.8021272 -0.53114209 -515.41559 0 1200400 -515.41559 -515.41559 -0.18470975 -0.503242 0.45301153 -0.50389877 -515.41559 0 1200500 -515.41559 -515.41559 -0.004967716 -0.0043993761 -0.0035657575 -0.0069380145 -515.41559 0 1200569 -515.41559 -515.41559 0.0027046307 0.0017837772 0.003257834 0.003072281 -515.41559 0 Loop time of 0.768857 on 1 procs for 591 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 = -515.406257778 -515.415588788 -515.415588788 Force two-norm initial, final = 1.45453 3.91801e-06 Force max component initial, final = 1.375 2.57961e-06 Final line search alpha, max atom move = 1 2.57961e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60758 | 0.60758 | 0.60758 | 0.0 | 79.02 Neigh | 0.089112 | 0.089112 | 0.089112 | 0.0 | 11.59 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 2.45 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.07 Other | | 0.05265 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1200569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200569 -515.30797 -515.30797 524.5582 -80.885864 64.711493 1589.849 -515.30797 0 1200600 -515.31509 -515.31509 -11.011739 -44.570347 36.328008 -24.792879 -515.31509 0 1200700 -515.31572 -515.31572 -2.5304599 -1.4654982 -3.0425978 -3.0832836 -515.31572 0 1200800 -515.31572 -515.31572 -0.72575607 -1.4599794 0.034271469 -0.75156027 -515.31572 0 1200900 -515.31572 -515.31572 -0.50210648 -0.22059977 -1.3440663 0.058346637 -515.31572 0 1201000 -515.31572 -515.31572 0.21690408 0.33216341 0.69151224 -0.37296341 -515.31572 0 1201100 -515.31572 -515.31572 0.034230798 0.04237225 0.08746821 -0.027148066 -515.31572 0 1201200 -515.31572 -515.31572 0.0082768638 0.011577235 0.0072967622 0.0059565946 -515.31572 0 1201264 -515.31572 -515.31572 0.02402905 0.0030697523 0.041260867 0.027756531 -515.31572 0 Loop time of 0.803947 on 1 procs for 695 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 = -515.307973133 -515.315717744 -515.315717744 Force two-norm initial, final = 1.33326 4.12702e-05 Force max component initial, final = 1.25891 3.26841e-05 Final line search alpha, max atom move = 1 3.26841e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6831 | 0.6831 | 0.6831 | 0.0 | 84.97 Neigh | 0.037622 | 0.037622 | 0.037622 | 0.0 | 4.68 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 2.78 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.06011 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1201264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201264 -515.22065 -515.22065 427.39273 -162.67389 38.618336 1406.2337 -515.22065 0 1201300 -515.22643 -515.22643 -17.993529 -74.940151 -8.6875133 29.647077 -515.22643 0 1201400 -515.22666 -515.22666 -28.995867 -39.642918 -25.619057 -21.725624 -515.22666 0 1201500 -515.22668 -515.22668 0.6196641 -0.48494082 0.90839971 1.4355334 -515.22668 0 1201600 -515.22668 -515.22668 0.17070368 0.12396963 0.043824098 0.34431732 -515.22668 0 1201700 -515.22668 -515.22668 0.016394592 0.025600434 -0.0067174138 0.030300756 -515.22668 0 1201800 -515.22668 -515.22668 0.0045983597 0.011778246 0.014575768 -0.012558935 -515.22668 0 1201900 -515.22668 -515.22668 0.00066011941 -0.00045836982 0.0018420651 0.00059666297 -515.22668 0 1201975 -515.22668 -515.22668 3.123048e-05 2.6979765e-05 3.6787343e-05 2.9924333e-05 -515.22668 0 Loop time of 0.732492 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 = -515.220648895 -515.226681423 -515.226681423 Force two-norm initial, final = 1.18356 4.46722e-08 Force max component initial, final = 1.11395 2.91503e-08 Final line search alpha, max atom move = 1 2.91503e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61996 | 0.61996 | 0.61996 | 0.0 | 84.64 Neigh | 0.030441 | 0.030441 | 0.030441 | 0.0 | 4.16 Comm | 0.020915 | 0.020915 | 0.020915 | 0.0 | 2.86 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.09 Other | | 0.06035 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1201975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201975 -515.14535 -515.14535 375.87101 -126.77009 34.330633 1220.0525 -515.14535 0 1202000 -515.14957 -515.14957 -153.713 -319.12725 189.29926 -331.31101 -515.14957 0 1202100 -515.1499 -515.1499 -0.13731711 -2.0170102 2.13762 -0.53256111 -515.1499 0 1202200 -515.1499 -515.1499 -1.2561117 -1.6093215 -1.3189687 -0.84004498 -515.1499 0 1202300 -515.1499 -515.1499 -0.17223778 -0.28781328 -0.11551964 -0.11338043 -515.1499 0 1202400 -515.1499 -515.1499 0.00068279876 -0.0010966563 -0.002096343 0.0052413956 -515.1499 0 1202500 -515.1499 -515.1499 -0.011120849 -0.015502482 -0.0075449521 -0.010315111 -515.1499 0 1202600 -515.1499 -515.1499 -2.1338046e-05 0.00010978578 -0.00012268279 -5.1117127e-05 -515.1499 0 1202700 -515.1499 -515.1499 1.3696705e-07 9.3975667e-06 -8.4853876e-06 -5.012779e-07 -515.1499 0 1202800 -515.1499 -515.1499 8.374329e-08 1.396565e-07 8.0907077e-08 3.0666291e-08 -515.1499 0 1202878 -515.1499 -515.1499 3.3760917e-09 1.7186613e-10 -7.4663591e-09 1.7422768e-08 -515.1499 0 Loop time of 1.06958 on 1 procs for 903 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 = -515.1453502 -515.149904542 -515.149904542 Force two-norm initial, final = 1.02501 2.06684e-11 Force max component initial, final = 0.966791 1.38054e-11 Final line search alpha, max atom move = 1 1.38054e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91119 | 0.91119 | 0.91119 | 0.0 | 85.19 Neigh | 0.027942 | 0.027942 | 0.027942 | 0.0 | 2.61 Comm | 0.030929 | 0.030929 | 0.030929 | 0.0 | 2.89 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.08 Other | | 0.0985 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1202878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202878 -515.08405 -515.08405 286.28132 -104.26169 -22.841086 985.94674 -515.08405 0 1202900 -515.08678 -515.08678 35.218729 81.058907 -11.059132 35.656413 -515.08678 0 1203000 -515.08704 -515.08704 -8.5238452 -24.718699 -7.8327614 6.9799246 -515.08704 0 1203100 -515.08704 -515.08704 0.22769051 0.78973052 -1.4489037 1.3422447 -515.08704 0 1203200 -515.08704 -515.08704 -0.099858409 -0.11632709 -0.086422791 -0.096825343 -515.08704 0 1203300 -515.08704 -515.08704 -0.0016966904 0.01751561 -0.0064136871 -0.016191994 -515.08704 0 1203400 -515.08704 -515.08704 0.0028491138 0.001328236 -0.0012709419 0.0084900472 -515.08704 0 1203477 -515.08704 -515.08704 -4.8715696e-06 -2.4252198e-05 1.3625073e-05 -3.9875837e-06 -515.08704 0 Loop time of 1.12522 on 1 procs for 599 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 = -515.084045746 -515.087043167 -515.087043167 Force two-norm initial, final = 0.828135 5.96889e-08 Force max component initial, final = 0.78152 1.92293e-08 Final line search alpha, max atom move = 1 1.92293e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89191 | 0.89191 | 0.89191 | 0.0 | 79.27 Neigh | 0.12048 | 0.12048 | 0.12048 | 0.0 | 10.71 Comm | 0.037023 | 0.037023 | 0.037023 | 0.0 | 3.29 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.06 Other | | 0.07505 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1203477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203477 -515.03751 -515.03751 238.41292 -32.280301 -23.564298 771.08335 -515.03751 0 1203500 -515.03916 -515.03916 2.7338635 -29.487758 -40.942367 78.631716 -515.03916 0 1203600 -515.03935 -515.03935 0.47626988 1.1305747 -6.41622 6.714455 -515.03935 0 1203700 -515.03936 -515.03936 -1.2406868 -1.5882346 -3.8876905 1.7538646 -515.03936 0 1203800 -515.03936 -515.03936 -0.24197917 -0.13510042 -0.10042514 -0.49041196 -515.03936 0 1203900 -515.03936 -515.03936 0.0059273533 0.021954002 -0.0024623673 -0.0017095748 -515.03936 0 1203928 -515.03936 -515.03936 0.0040412447 -0.0013335207 0.0072050397 0.0062522149 -515.03936 0 Loop time of 0.574153 on 1 procs for 451 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 = -515.03750917 -515.039356988 -515.039356988 Force two-norm initial, final = 0.644822 7.67749e-06 Force max component initial, final = 0.611356 5.7138e-06 Final line search alpha, max atom move = 1 5.7138e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44134 | 0.44134 | 0.44134 | 0.0 | 76.87 Neigh | 0.073268 | 0.073268 | 0.073268 | 0.0 | 12.76 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 2.62 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04387 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203928 -515.00639 -515.00639 199.13412 56.650427 -17.663656 558.4156 -515.00639 0 1204000 -515.00735 -515.00735 0.828425 11.72241 -3.0234903 -6.2136448 -515.00735 0 1204100 -515.00737 -515.00737 -0.45118374 1.571799 -1.8448329 -1.0805173 -515.00737 0 1204200 -515.00737 -515.00737 -0.081550902 -0.050571638 -0.0027014827 -0.19137959 -515.00737 0 1204217 -515.00737 -515.00737 0.055602618 0.037714118 0.033732865 0.095360871 -515.00737 0 Loop time of 0.608493 on 1 procs for 289 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 = -515.00638507 -515.007366034 -515.007366034 Force two-norm initial, final = 0.468611 8.56949e-05 Force max component initial, final = 0.442832 7.56229e-05 Final line search alpha, max atom move = 1 7.56229e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39769 | 0.39769 | 0.39769 | 0.0 | 65.36 Neigh | 0.072439 | 0.072439 | 0.072439 | 0.0 | 11.90 Comm | 0.02242 | 0.02242 | 0.02242 | 0.0 | 3.68 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.05 Other | | 0.1156 | | | 19.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1204217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204217 -514.98998 -514.98998 85.419656 -23.448686 -14.447632 294.15529 -514.98998 0 1204300 -514.99025 -514.99025 3.705146 0.23260217 6.4245961 4.4582397 -514.99025 0 1204400 -514.99025 -514.99025 0.20780947 0.28100331 0.053208909 0.28921619 -514.99025 0 1204500 -514.99025 -514.99025 0.16266535 0.31754592 -0.35334723 0.52379736 -514.99025 0 1204600 -514.99025 -514.99025 0.0034962609 0.037230829 -0.016668862 -0.010073184 -514.99025 0 1204602 -514.99025 -514.99025 0.0031968077 0.0016266357 0.0043184589 0.0036453285 -514.99025 0 Loop time of 0.455555 on 1 procs for 385 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.989976648 -514.990254033 -514.990254033 Force two-norm initial, final = 0.246772 7.61124e-06 Force max component initial, final = 0.233309 3.42546e-06 Final line search alpha, max atom move = 1 3.42546e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37827 | 0.37827 | 0.37827 | 0.0 | 83.04 Neigh | 0.023698 | 0.023698 | 0.023698 | 0.0 | 5.20 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 3.05 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.09 Other | | 0.03918 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1204602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204602 -514.98581 -514.98581 15.86992 -7.942806 -11.608176 67.160741 -514.98581 0 1204700 -514.98582 -514.98582 0.11976174 -0.020378241 0.43122318 -0.051559706 -514.98582 0 1204800 -514.98582 -514.98582 -0.00063418332 -0.0027036416 -0.010221692 0.011022783 -514.98582 0 1204900 -514.98582 -514.98582 2.7381094e-05 -0.00016230106 -0.00059708511 0.00084152946 -514.98582 0 1205000 -514.98582 -514.98582 -2.1203291e-07 1.6244238e-05 7.0734081e-06 -2.3953745e-05 -514.98582 0 1205027 -514.98582 -514.98582 1.0161749e-06 1.332374e-06 7.4875093e-07 9.6739981e-07 -514.98582 0 Loop time of 0.66079 on 1 procs for 425 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 = -514.985808216 -514.985823802 -514.985823802 Force two-norm initial, final = 0.0574654 1.47244e-09 Force max component initial, final = 0.0532725 1.05687e-09 Final line search alpha, max atom move = 1 1.05687e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58441 | 0.58441 | 0.58441 | 0.0 | 88.44 Neigh | 0.0053313 | 0.0053313 | 0.0053313 | 0.0 | 0.81 Comm | 0.011734 | 0.011734 | 0.011734 | 0.0 | 1.78 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.06 Other | | 0.05884 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205027 -514.99397 -514.99397 -36.882442 41.357781 -8.2919595 -143.71315 -514.99397 0 1205100 -514.99403 -514.99403 -0.22917216 -0.95095288 -2.4221445 2.6855809 -514.99403 0 1205200 -514.99403 -514.99403 -0.057868135 0.53852066 0.29760337 -1.0097284 -514.99403 0 1205300 -514.99403 -514.99403 2.6921139e-05 4.0861342e-06 0.00049814635 -0.00042146906 -514.99403 0 1205400 -514.99403 -514.99403 0.00011963925 0.00012331024 0.00011919626 0.00011641125 -514.99403 0 1205500 -514.99403 -514.99403 -7.4113123e-08 -2.5325655e-08 -1.7609374e-08 -1.7940434e-07 -514.99403 0 1205525 -514.99403 -514.99403 4.9781104e-08 -1.2168046e-08 2.0852155e-07 -4.7010192e-08 -514.99403 0 Loop time of 0.743782 on 1 procs for 498 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 = -514.993968692 -514.994034452 -514.994034452 Force two-norm initial, final = 0.124324 1.72266e-10 Force max component initial, final = 0.113996 1.65399e-10 Final line search alpha, max atom move = 1 1.65399e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63967 | 0.63967 | 0.63967 | 0.0 | 86.00 Neigh | 0.0063472 | 0.0063472 | 0.0063472 | 0.0 | 0.85 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 1.97 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.012767 | 0.012767 | 0.012767 | 0.0 | 1.72 Other | | 0.07021 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1205525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205525 -515.01489 -515.01489 -126.87787 1.1618595 -5.1910684 -376.60442 -515.01489 0 1205600 -515.01535 -515.01535 -4.1597899 -9.1011664 8.4084467 -11.78665 -515.01535 0 1205700 -515.01535 -515.01535 -2.1783931 -3.5470525 -2.7917304 -0.19639632 -515.01535 0 1205800 -515.01535 -515.01535 -1.0344889 -1.1355574 -1.294667 -0.67324239 -515.01535 0 1205900 -515.01535 -515.01535 1.917296 4.2031143 -1.6024468 3.1512206 -515.01535 0 1206000 -515.01535 -515.01535 0.28465248 0.26371149 0.016282409 0.57396353 -515.01535 0 1206100 -515.01535 -515.01535 0.11649889 0.14079884 0.31248602 -0.10378819 -515.01535 0 1206200 -515.01535 -515.01535 0.011620851 0.001242359 0.010342442 0.023277751 -515.01535 0 1206300 -515.01535 -515.01535 -0.00035363864 -4.9818219e-05 -0.0005799036 -0.00043119411 -515.01535 0 1206400 -515.01535 -515.01535 -1.6485998e-06 -1.644642e-06 -1.7505758e-06 -1.5505816e-06 -515.01535 0 1206401 -515.01535 -515.01535 9.5664762e-07 8.898388e-07 1.0045945e-06 9.7550962e-07 -515.01535 0 Loop time of 1.22084 on 1 procs for 876 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 = -515.014888257 -515.015354419 -515.015354419 Force two-norm initial, final = 0.314159 2.17041e-09 Force max component initial, final = 0.29872 7.96744e-10 Final line search alpha, max atom move = 1 7.96744e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 82.87 Neigh | 0.02303 | 0.02303 | 0.02303 | 0.0 | 1.89 Comm | 0.038065 | 0.038065 | 0.038065 | 0.0 | 3.12 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.07 Other | | 0.147 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1206401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206401 -515.0511 -515.0511 -204.31679 -15.488011 0.043017995 -597.50536 -515.0511 0 1206500 -515.05229 -515.05229 3.0635422 3.2985069 4.3080084 1.5841112 -515.05229 0 1206600 -515.0523 -515.0523 0.79101675 2.8551956 -0.88734886 0.40520352 -515.0523 0 1206700 -515.0523 -515.0523 0.019034328 0.058203769 -0.019635917 0.018535132 -515.0523 0 1206800 -515.0523 -515.0523 0.00037583903 7.6893093e-05 0.00062773564 0.00042288834 -515.0523 0 1206900 -515.0523 -515.0523 1.4070524e-06 1.746662e-06 1.2289506e-06 1.2455445e-06 -515.0523 0 1206953 -515.0523 -515.0523 -1.6865652e-08 -3.387001e-08 3.5337796e-08 -5.2064743e-08 -515.0523 0 Loop time of 0.618335 on 1 procs for 552 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.051100868 -515.052299961 -515.052299961 Force two-norm initial, final = 0.498905 4.35245e-10 Force max component initial, final = 0.473884 8.97755e-11 Final line search alpha, max atom move = 1 8.97755e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51276 | 0.51276 | 0.51276 | 0.0 | 82.93 Neigh | 0.033428 | 0.033428 | 0.033428 | 0.0 | 5.41 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 2.94 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05323 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1206953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206953 -515.10281 -515.10281 -234.83628 66.358898 7.5768522 -778.44459 -515.10281 0 1207000 -515.10479 -515.10479 -26.550308 23.377837 -69.956072 -33.072691 -515.10479 0 1207100 -515.10489 -515.10489 -1.9997316 -3.1692104 -1.7508463 -1.0791382 -515.10489 0 1207200 -515.10489 -515.10489 -0.77163435 -0.83181923 -0.2019555 -1.2811283 -515.10489 0 1207300 -515.10489 -515.10489 -0.67085771 0.56418818 -1.519271 -1.0574903 -515.10489 0 1207400 -515.10489 -515.10489 -0.008884333 0.01360953 -0.019213533 -0.021048996 -515.10489 0 1207500 -515.10489 -515.10489 -7.4156959e-05 1.4348853e-05 -0.00013833497 -9.8484758e-05 -515.10489 0 1207600 -515.10489 -515.10489 -1.596362e-05 1.3679774e-06 -3.918014e-05 -1.0078699e-05 -515.10489 0 1207700 -515.10489 -515.10489 -4.389789e-07 7.9035212e-07 -2.4423826e-06 3.3509378e-07 -515.10489 0 1207752 -515.10489 -515.10489 4.5332315e-09 8.8813349e-09 1.8320069e-09 2.8863527e-09 -515.10489 0 Loop time of 0.859422 on 1 procs for 799 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.10280782 -515.104894824 -515.104894824 Force two-norm initial, final = 0.652548 1.06081e-11 Force max component initial, final = 0.617276 7.04081e-12 Final line search alpha, max atom move = 1 7.04081e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72746 | 0.72746 | 0.72746 | 0.0 | 84.65 Neigh | 0.025308 | 0.025308 | 0.025308 | 0.0 | 2.94 Comm | 0.029054 | 0.029054 | 0.029054 | 0.0 | 3.38 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.10 Other | | 0.07662 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1207752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207752 -515.16924 -515.16924 -295.26187 109.4393 -26.869334 -968.35556 -515.16924 0 1207800 -515.17236 -515.17236 -26.580307 -56.809811 -52.230509 29.299398 -515.17236 0 1207900 -515.17251 -515.17251 -1.1121203 -3.4008224 1.3910826 -1.3266211 -515.17251 0 1208000 -515.17252 -515.17252 -0.63832305 -0.051876538 0.4165636 -2.2796562 -515.17252 0 1208100 -515.17252 -515.17252 -0.36057733 -0.59716241 0.26774091 -0.75231048 -515.17252 0 1208200 -515.17252 -515.17252 -0.11784404 -0.043438183 -0.064360304 -0.24573362 -515.17252 0 1208300 -515.17252 -515.17252 -0.35340838 -0.1157364 -0.41533754 -0.52915121 -515.17252 0 1208400 -515.17252 -515.17252 -0.066579101 -0.078573066 -0.073387027 -0.04777721 -515.17252 0 1208500 -515.17252 -515.17252 -0.0032403695 0.0081922811 -0.020753338 0.0028399482 -515.17252 0 1208600 -515.17252 -515.17252 -1.2633278e-05 -0.00010447984 2.0264681e-05 4.6315324e-05 -515.17252 0 1208700 -515.17252 -515.17252 -3.3684813e-07 2.6629433e-06 5.195097e-06 -8.8685847e-06 -515.17252 0 1208721 -515.17252 -515.17252 2.4808686e-06 -6.4581679e-07 5.5362887e-07 7.5347938e-06 -515.17252 0 Loop time of 1.06505 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.169236293 -515.172518358 -515.172518358 Force two-norm initial, final = 0.814553 6.08551e-09 Force max component initial, final = 0.767701 5.9738e-09 Final line search alpha, max atom move = 1 5.9738e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88879 | 0.88879 | 0.88879 | 0.0 | 83.45 Neigh | 0.049941 | 0.049941 | 0.049941 | 0.0 | 4.69 Comm | 0.031374 | 0.031374 | 0.031374 | 0.0 | 2.95 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.09 Other | | 0.09375 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1208721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208721 -515.249 -515.249 -354.07949 136.76072 -58.890456 -1140.1087 -515.249 0 1208800 -515.25362 -515.25362 12.093295 31.463862 -20.827876 25.643899 -515.25362 0 1208900 -515.25366 -515.25366 1.6279031 2.0651217 1.0817508 1.7368368 -515.25366 0 1209000 -515.25366 -515.25366 -0.20684142 -0.23249215 -0.61040644 0.22237435 -515.25366 0 1209100 -515.25366 -515.25366 0.34135838 -0.035667961 0.3480482 0.71169489 -515.25366 0 1209200 -515.25366 -515.25366 -0.0091136734 0.0114266 0.0072809607 -0.046048581 -515.25366 0 1209247 -515.25366 -515.25366 0.011211824 0.020339706 0.0001311961 0.013164569 -515.25366 0 Loop time of 0.576388 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.248998428 -515.253655658 -515.253655658 Force two-norm initial, final = 0.9613 2.18686e-05 Force max component initial, final = 0.903625 1.61143e-05 Final line search alpha, max atom move = 1 1.61143e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48245 | 0.48245 | 0.48245 | 0.0 | 83.70 Neigh | 0.026337 | 0.026337 | 0.026337 | 0.0 | 4.57 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 2.94 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.11 Other | | 0.04995 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1209247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209247 -515.34064 -515.34064 -389.59847 167.73425 -53.455084 -1283.0746 -515.34064 0 1209300 -515.34637 -515.34637 -120.39258 12.830138 -191.5577 -182.45018 -515.34637 0 1209400 -515.34656 -515.34656 -11.565331 -21.803313 -9.0817336 -3.8109476 -515.34656 0 1209500 -515.34657 -515.34657 -0.90840308 3.3992972 -4.7200687 -1.4044378 -515.34657 0 1209600 -515.34657 -515.34657 3.1344536 3.0325154 5.3266617 1.0441838 -515.34657 0 1209700 -515.34657 -515.34657 -0.19432125 -0.24836711 -0.19886076 -0.13573587 -515.34657 0 1209800 -515.34657 -515.34657 -0.065678697 -0.052002816 -0.080344907 -0.064688367 -515.34657 0 1209900 -515.34657 -515.34657 -0.025730913 -0.01211306 -0.030680195 -0.034399484 -515.34657 0 1210000 -515.34657 -515.34657 0.018318257 0.020508145 0.011616045 0.02283058 -515.34657 0 1210100 -515.34657 -515.34657 -4.2700474e-06 -4.0332291e-06 -5.2053218e-06 -3.5715914e-06 -515.34657 0 1210200 -515.34657 -515.34657 5.0292478e-08 7.582315e-08 7.6071451e-08 -1.0171664e-09 -515.34657 0 1210254 -515.34657 -515.34657 -8.9052483e-09 -9.6594056e-09 -8.2217832e-09 -8.8345561e-09 -515.34657 0 Loop time of 1.05023 on 1 procs for 1007 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.340643437 -515.34657288 -515.34657288 Force two-norm initial, final = 1.08289 1.24385e-11 Force max component initial, final = 1.01662 7.6499e-12 Final line search alpha, max atom move = 1 7.6499e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87254 | 0.87254 | 0.87254 | 0.0 | 83.08 Neigh | 0.057488 | 0.057488 | 0.057488 | 0.0 | 5.47 Comm | 0.031014 | 0.031014 | 0.031014 | 0.0 | 2.95 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.09 Other | | 0.08804 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1210254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210254 -515.4427 -515.4427 -515.38488 44.712241 -83.515884 -1507.351 -515.4427 0 1210300 -515.45004 -515.45004 36.134883 85.34819 -10.104564 33.161024 -515.45004 0 1210400 -515.45033 -515.45033 -0.36261788 -1.6590815 1.9654452 -1.3942174 -515.45033 0 1210500 -515.45033 -515.45033 1.8036424 2.1162668 2.9255899 0.36907058 -515.45033 0 1210600 -515.45033 -515.45033 0.82575478 -0.30887604 1.3381977 1.4479427 -515.45033 0 1210700 -515.45033 -515.45033 -0.2069867 -0.19476232 -0.10520105 -0.32099672 -515.45033 0 1210800 -515.45033 -515.45033 0.059805795 -0.11528046 0.10708682 0.18761103 -515.45033 0 1210876 -515.45033 -515.45033 0.0026099146 0.013069929 0.0035751302 -0.0088153159 -515.45033 0 Loop time of 0.681414 on 1 procs for 622 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.442696043 -515.450332746 -515.450332746 Force two-norm initial, final = 1.25907 1.8754e-05 Force max component initial, final = 1.19391 1.03468e-05 Final line search alpha, max atom move = 1 1.03468e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56191 | 0.56191 | 0.56191 | 0.0 | 82.46 Neigh | 0.039519 | 0.039519 | 0.039519 | 0.0 | 5.80 Comm | 0.020556 | 0.020556 | 0.020556 | 0.0 | 3.02 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.10 Other | | 0.05866 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1210876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210876 -515.554 -515.554 -622.23879 6.0955607 -60.528683 -1812.2833 -515.554 0 1210900 -515.56261 -515.56261 -170.3619 -75.57731 -189.62096 -245.88743 -515.56261 0 1211000 -515.56393 -515.56393 2.4143085 33.835283 -79.020521 52.428164 -515.56393 0 1211100 -515.56399 -515.56399 -4.039676 -11.31488 1.7790922 -2.5832404 -515.56399 0 1211200 -515.56399 -515.56399 2.6739723 0.69369582 1.3590345 5.9691867 -515.56399 0 1211300 -515.56399 -515.56399 0.61531272 0.52787627 0.70048248 0.6175794 -515.56399 0 1211400 -515.56399 -515.56399 -0.096072248 -0.13564993 -0.0008488591 -0.15171795 -515.56399 0 1211500 -515.56399 -515.56399 -0.0037463974 -0.0073125139 -0.0014254353 -0.0025012431 -515.56399 0 1211600 -515.56399 -515.56399 -1.2864138e-05 -7.2351862e-06 -7.122264e-06 -2.4234963e-05 -515.56399 0 1211620 -515.56399 -515.56399 7.6730589e-06 6.8249036e-06 9.0842676e-06 7.1100056e-06 -515.56399 0 Loop time of 0.835116 on 1 procs for 744 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.553999676 -515.56398726 -515.56398726 Force two-norm initial, final = 1.49737 2.03621e-08 Force max component initial, final = 1.43485 7.18892e-09 Final line search alpha, max atom move = 1 7.18892e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67534 | 0.67534 | 0.67534 | 0.0 | 80.87 Neigh | 0.061459 | 0.061459 | 0.061459 | 0.0 | 7.36 Comm | 0.025996 | 0.025996 | 0.025996 | 0.0 | 3.11 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.10 Other | | 0.07136 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211620 -515.67165 -515.67165 -591.95722 15.415002 -25.745128 -1765.5415 -515.67165 0 1211700 -515.68088 -515.68088 -70.533295 -113.62045 7.4572286 -105.43666 -515.68088 0 1211800 -515.68117 -515.68117 15.490673 22.261806 9.8593259 14.350888 -515.68117 0 1211900 -515.68117 -515.68117 -1.4414239 -2.9890658 -1.2149077 -0.12029828 -515.68117 0 1212000 -515.68117 -515.68117 -0.11441961 0.14332952 -0.043991922 -0.44259642 -515.68117 0 1212100 -515.68117 -515.68117 -0.0023760299 -0.055618619 0.031785596 0.016704934 -515.68117 0 1212200 -515.68117 -515.68117 -8.0334858e-06 -7.6588745e-07 -1.4155688e-05 -9.1788819e-06 -515.68117 0 1212223 -515.68117 -515.68117 8.8516586e-06 -2.5585433e-05 -3.4053295e-05 8.6193704e-05 -515.68117 0 Loop time of 0.703533 on 1 procs for 603 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671651377 -515.681172938 -515.681172938 Force two-norm initial, final = 1.46007 1.19845e-07 Force max component initial, final = 1.39716 6.82196e-08 Final line search alpha, max atom move = 1 6.82196e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55647 | 0.55647 | 0.55647 | 0.0 | 79.10 Neigh | 0.064697 | 0.064697 | 0.064697 | 0.0 | 9.20 Comm | 0.022681 | 0.022681 | 0.022681 | 0.0 | 3.22 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.09 Other | | 0.0589 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 132 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 : 1212223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212223 -515.78306 -515.78306 -522.59037 -5.6940526 21.608598 -1583.6856 -515.78306 0 1212300 -515.79072 -515.79072 9.3329166 10.418597 -9.6738052 27.253958 -515.79072 0 1212400 -515.79078 -515.79078 -1.8681487 -2.091195 -1.8343532 -1.6788979 -515.79078 0 1212500 -515.79078 -515.79078 0.24190506 -0.54759329 0.84937551 0.42393298 -515.79078 0 1212600 -515.79079 -515.79079 -0.0053501246 -0.20873776 0.1956161 -0.0029287153 -515.79079 0 1212700 -515.79079 -515.79079 -5.2677918e-06 -3.1777603e-05 2.072238e-06 1.3901989e-05 -515.79079 0 1212786 -515.79079 -515.79079 -3.4785141e-08 -2.9596122e-08 -4.4140923e-08 -3.0618376e-08 -515.79079 0 Loop time of 0.610279 on 1 procs for 563 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.783057145 -515.790785018 -515.790785018 Force two-norm initial, final = 1.31173 9.76533e-11 Force max component initial, final = 1.2527 3.49024e-11 Final line search alpha, max atom move = 1 3.49024e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49784 | 0.49784 | 0.49784 | 0.0 | 81.58 Neigh | 0.041523 | 0.041523 | 0.041523 | 0.0 | 6.80 Comm | 0.018689 | 0.018689 | 0.018689 | 0.0 | 3.06 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.09 Other | | 0.05158 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1212786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212786 -515.87526 -515.87526 -431.61583 -62.313045 46.764894 -1279.2993 -515.87526 0 1212800 -515.87943 -515.87943 -71.227813 -519.50394 -0.52474611 306.34525 -515.87943 0 1212900 -515.8803 -515.8803 -1.2595202 -15.141932 -5.2624047 16.625776 -515.8803 0 1213000 -515.88031 -515.88031 -0.082921699 2.7211911 1.2124159 -4.1823721 -515.88031 0 1213100 -515.88031 -515.88031 0.64127874 0.25325342 1.9911126 -0.32052981 -515.88031 0 1213200 -515.88031 -515.88031 -0.0423135 -0.19472594 -0.064075839 0.13186128 -515.88031 0 1213300 -515.88031 -515.88031 -0.0005781662 -0.0046076216 -0.0011488019 0.0040219249 -515.88031 0 1213400 -515.88031 -515.88031 -2.1499109e-06 0.00018722197 -0.00042910539 0.00023543368 -515.88031 0 1213500 -515.88031 -515.88031 -5.1653292e-07 0.00013696386 5.76562e-05 -0.00019616966 -515.88031 0 1213583 -515.88031 -515.88031 -2.8919536e-07 -3.7460254e-07 -2.4997267e-07 -2.4301088e-07 -515.88031 0 Loop time of 0.846445 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.875256649 -515.880312045 -515.880312045 Force two-norm initial, final = 1.06247 4.26051e-10 Force max component initial, final = 1.01156 2.96085e-10 Final line search alpha, max atom move = 1 2.96085e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71214 | 0.71214 | 0.71214 | 0.0 | 84.13 Neigh | 0.032549 | 0.032549 | 0.032549 | 0.0 | 3.85 Comm | 0.025157 | 0.025157 | 0.025157 | 0.0 | 2.97 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.10 Other | | 0.07561 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1213583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213583 -515.93625 -515.93625 -314.19125 -169.50116 83.062444 -856.13504 -515.93625 0 1213600 -515.93815 -515.93815 68.724041 29.387194 46.852315 129.93261 -515.93815 0 1213700 -515.93846 -515.93846 -16.11423 3.7575293 -44.494833 -7.6053872 -515.93846 0 1213800 -515.93847 -515.93847 2.4679235 0.33894853 4.8969406 2.1678813 -515.93847 0 1213900 -515.93847 -515.93847 -0.77830545 -1.5983443 -1.2304287 0.49385661 -515.93847 0 1214000 -515.93847 -515.93847 0.0031722468 0.10658034 -0.1016908 0.0046272029 -515.93847 0 1214088 -515.93847 -515.93847 0.00041198835 0.00014615718 0.00044947497 0.00064033291 -515.93847 0 Loop time of 0.576852 on 1 procs for 505 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.936245351 -515.938472531 -515.938472531 Force two-norm initial, final = 0.725493 1.37713e-06 Force max component initial, final = 0.676759 5.06206e-07 Final line search alpha, max atom move = 1 5.06206e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46908 | 0.46908 | 0.46908 | 0.0 | 81.32 Neigh | 0.039197 | 0.039197 | 0.039197 | 0.0 | 6.80 Comm | 0.017934 | 0.017934 | 0.017934 | 0.0 | 3.11 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.05001 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1214088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214088 -515.95901 -515.95901 -173.26438 -291.42294 124.36343 -352.73362 -515.95901 0 1214100 -515.95931 -515.95931 39.074071 41.738843 35.203244 40.280125 -515.95931 0 1214200 -515.95937 -515.95937 0.16054135 -0.15855241 0.4493905 0.19078597 -515.95937 0 1214300 -515.95937 -515.95937 0.11079803 0.35484007 -0.11208711 0.08964114 -515.95937 0 1214400 -515.95937 -515.95937 0.0083133751 0.0086388891 0.024418588 -0.008117352 -515.95937 0 1214424 -515.95937 -515.95937 -0.023824436 -0.0097331508 -0.027954227 -0.033785931 -515.95937 0 Loop time of 0.36121 on 1 procs for 336 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.95900871 -515.959373729 -515.959373729 Force two-norm initial, final = 0.384408 3.60569e-05 Force max component initial, final = 0.278772 2.67016e-05 Final line search alpha, max atom move = 1 2.67016e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30188 | 0.30188 | 0.30188 | 0.0 | 83.57 Neigh | 0.017094 | 0.017094 | 0.017094 | 0.0 | 4.73 Comm | 0.010659 | 0.010659 | 0.010659 | 0.0 | 2.95 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.10 Other | | 0.0311 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1214424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214424 -515.94258 -515.94258 12.673966 -344.48554 200.63775 181.86968 -515.94258 0 1214500 -515.94273 -515.94273 -4.6899411 -6.0845031 -2.3316572 -5.6536632 -515.94273 0 1214600 -515.94273 -515.94273 -0.73065696 -0.49376187 -0.63789351 -1.0603155 -515.94273 0 1214700 -515.94273 -515.94273 0.12513984 0.10664057 0.095236148 0.17354278 -515.94273 0 1214800 -515.94273 -515.94273 -0.0071427328 0.01893434 -0.010397399 -0.02996514 -515.94273 0 1214880 -515.94273 -515.94273 -4.7738696e-06 -7.8112976e-06 2.3073259e-05 -2.958357e-05 -515.94273 0 Loop time of 0.493482 on 1 procs for 456 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.942582782 -515.942734068 -515.942734068 Force two-norm initial, final = 0.350392 4.5525e-08 Force max component initial, final = 0.272225 2.33767e-08 Final line search alpha, max atom move = 1 2.33767e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42691 | 0.42691 | 0.42691 | 0.0 | 86.51 Neigh | 0.007014 | 0.007014 | 0.007014 | 0.0 | 1.42 Comm | 0.014022 | 0.014022 | 0.014022 | 0.0 | 2.84 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.11 Other | | 0.04491 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214880 -515.89374 -515.89374 174.4342 -369.95654 252.83432 640.42483 -515.89374 0 1214900 -515.89489 -515.89489 -31.757741 -30.02623 -54.219707 -11.027286 -515.89489 0 1215000 -515.89504 -515.89504 -0.37390473 -2.4210279 -0.75921654 2.0585302 -515.89504 0 1215100 -515.89504 -515.89504 -2.3418619 -2.0860477 -2.1148067 -2.8247314 -515.89504 0 1215200 -515.89504 -515.89504 0.13467907 0.10924589 0.15668498 0.13810634 -515.89504 0 1215300 -515.89504 -515.89504 0.0033066578 -0.012753103 0.013728197 0.0089448794 -515.89504 0 1215400 -515.89504 -515.89504 0.00014195899 -3.0019098e-05 -0.00010740615 0.0005633022 -515.89504 0 1215496 -515.89504 -515.89504 -3.9657241e-08 3.5368983e-07 9.4371087e-09 -4.8209866e-07 -515.89504 0 Loop time of 0.642289 on 1 procs for 616 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893737294 -515.895041141 -515.895041141 Force two-norm initial, final = 0.641357 5.45686e-10 Force max component initial, final = 0.506093 3.8094e-10 Final line search alpha, max atom move = 1 3.8094e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54751 | 0.54751 | 0.54751 | 0.0 | 85.24 Neigh | 0.020398 | 0.020398 | 0.020398 | 0.0 | 3.18 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 2.84 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.10 Other | | 0.0554 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1215496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215496 -515.82421 -515.82421 295.55732 -357.50886 277.51629 966.66454 -515.82421 0 1215500 -515.82545 -515.82545 -1299.5795 -1485.8377 -1823.5293 -589.37163 -515.82545 0 1215600 -515.82698 -515.82698 -36.266582 -58.417255 -30.374497 -20.007995 -515.82698 0 1215700 -515.82699 -515.82699 -0.72144415 -1.202793 -1.7156815 0.75414207 -515.82699 0 1215800 -515.82699 -515.82699 0.028759264 0.18623888 -0.012453693 -0.087507394 -515.82699 0 1215900 -515.82699 -515.82699 -0.060842131 -0.0739338 -0.045739512 -0.062853079 -515.82699 0 1216000 -515.82699 -515.82699 -2.240212e-05 -2.0934694e-05 -2.3336478e-05 -2.2935188e-05 -515.82699 0 1216100 -515.82699 -515.82699 -4.9403826e-09 -1.36957e-09 1.3187135e-08 -2.6638713e-08 -515.82699 0 Loop time of 0.661687 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824210715 -515.826992524 -515.826992524 Force two-norm initial, final = 0.88135 5.21643e-11 Force max component initial, final = 0.763987 2.10512e-11 Final line search alpha, max atom move = 1 2.10512e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54512 | 0.54512 | 0.54512 | 0.0 | 82.38 Neigh | 0.038673 | 0.038673 | 0.038673 | 0.0 | 5.84 Comm | 0.019921 | 0.019921 | 0.019921 | 0.0 | 3.01 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.09 Other | | 0.05721 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1216100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216100 -515.89089 -515.89089 -342.39172 -69.424965 -14.814892 -942.9353 -515.89089 0 1216200 -515.8936 -515.8936 2.9019629 12.852372 8.7849114 -12.931395 -515.8936 0 1216300 -515.89361 -515.89361 -1.800436 -5.1639505 -2.2618258 2.0244682 -515.89361 0 1216400 -515.89361 -515.89361 0.87809601 1.5311261 -0.036343148 1.1395051 -515.89361 0 1216500 -515.89361 -515.89361 0.00066801126 0.00037506428 0.032249952 -0.030620982 -515.89361 0 1216600 -515.89361 -515.89361 5.7890334e-05 -0.00052278317 -9.3176189e-06 0.00070577179 -515.89361 0 1216700 -515.89361 -515.89361 -5.4077703e-07 1.9866068e-05 2.5253816e-05 -4.6742215e-05 -515.89361 0 1216800 -515.89361 -515.89361 5.3117301e-09 -1.6411987e-07 -1.5478425e-08 1.9553348e-07 -515.89361 0 1216864 -515.89361 -515.89361 -5.3152664e-08 -1.0134884e-07 -3.5748719e-08 -2.2360437e-08 -515.89361 0 Loop time of 0.849232 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890890787 -515.893611042 -515.893611042 Force two-norm initial, final = 0.785205 8.90264e-11 Force max component initial, final = 0.745373 8.00951e-11 Final line search alpha, max atom move = 1 8.00951e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71644 | 0.71644 | 0.71644 | 0.0 | 84.36 Neigh | 0.031045 | 0.031045 | 0.031045 | 0.0 | 3.66 Comm | 0.024676 | 0.024676 | 0.024676 | 0.0 | 2.91 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.10 Other | | 0.0761 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216864 -515.81911 -515.81911 341.72682 -341.52693 327.27633 1039.4311 -515.81911 0 1216900 -515.82203 -515.82203 1.1329286 -17.509946 11.687953 9.2207786 -515.82203 0 1217000 -515.82225 -515.82225 0.45648786 6.1662558 -0.77593952 -4.0208527 -515.82225 0 1217100 -515.82225 -515.82225 1.5743766 0.86544314 3.5832253 0.27446143 -515.82225 0 1217200 -515.82225 -515.82225 0.46983021 0.50920476 0.76131288 0.13897298 -515.82225 0 1217300 -515.82225 -515.82225 0.53479701 -0.35912571 1.1526279 0.8108889 -515.82225 0 1217400 -515.82225 -515.82225 0.31836536 0.10313505 0.52216276 0.32979827 -515.82225 0 1217491 -515.82225 -515.82225 -0.0029631682 -0.0035650069 -0.001775027 -0.0035494706 -515.82225 0 Loop time of 0.640615 on 1 procs for 627 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819111429 -515.822251818 -515.822251818 Force two-norm initial, final = 0.942504 9.47085e-06 Force max component initial, final = 0.821468 2.8186e-06 Final line search alpha, max atom move = 1 2.8186e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54052 | 0.54052 | 0.54052 | 0.0 | 84.37 Neigh | 0.027004 | 0.027004 | 0.027004 | 0.0 | 4.22 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 2.88 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.09 Other | | 0.05393 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1217491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217491 -515.74544 -515.74544 388.96649 -256.92106 305.19265 1118.6279 -515.74544 0 1217500 -515.74822 -515.74822 -81.11741 252.92491 -252.55615 -243.72099 -515.74822 0 1217600 -515.74896 -515.74896 -32.035566 -20.594972 -64.160698 -11.351029 -515.74896 0 1217700 -515.74897 -515.74897 -0.41837932 -0.40212014 0.70180406 -1.5548219 -515.74897 0 1217800 -515.74897 -515.74897 -0.3272496 0.27018082 -1.3441952 0.092265609 -515.74897 0 1217900 -515.74897 -515.74897 0.22342634 0.24209717 0.18557977 0.24260209 -515.74897 0 1218000 -515.74897 -515.74897 3.2378949e-05 0.00043194947 -0.00034978582 1.4973194e-05 -515.74897 0 1218092 -515.74897 -515.74897 7.5698228e-06 1.1936336e-05 1.6888434e-05 -6.115302e-06 -515.74897 0 Loop time of 0.638775 on 1 procs for 601 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.745440272 -515.748967604 -515.748967604 Force two-norm initial, final = 0.981693 1.71037e-08 Force max component initial, final = 0.884247 1.33523e-08 Final line search alpha, max atom move = 1 1.33523e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5258 | 0.5258 | 0.5258 | 0.0 | 82.31 Neigh | 0.039553 | 0.039553 | 0.039553 | 0.0 | 6.19 Comm | 0.019273 | 0.019273 | 0.019273 | 0.0 | 3.02 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.09 Other | | 0.05343 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218092 -515.67879 -515.67879 406.05917 -142.14313 270.84534 1089.4753 -515.67879 0 1218100 -515.68129 -515.68129 -578.69097 -455.76889 -764.56703 -515.73699 -515.68129 0 1218200 -515.68204 -515.68204 -15.952476 -50.909971 4.4103913 -1.357848 -515.68204 0 1218300 -515.68206 -515.68206 -0.71843775 -1.546491 -0.81606269 0.20724042 -515.68206 0 1218400 -515.68206 -515.68206 -0.3239926 -0.28260868 -0.57523568 -0.11413345 -515.68206 0 1218500 -515.68206 -515.68206 -0.25268678 -0.26873292 -0.28526692 -0.20406049 -515.68206 0 1218600 -515.68206 -515.68206 6.38688e-06 -2.6705659e-05 3.3107397e-06 4.2555559e-05 -515.68206 0 1218700 -515.68206 -515.68206 1.3525038e-06 1.2303894e-06 1.1968384e-06 1.6302836e-06 -515.68206 0 1218800 -515.68206 -515.68206 1.0877057e-08 -2.2282955e-09 7.6265793e-09 2.7232888e-08 -515.68206 0 1218820 -515.68206 -515.68206 2.0592742e-07 1.7667337e-07 4.0986511e-07 3.1243777e-08 -515.68206 0 Loop time of 0.764374 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678793667 -515.682061211 -515.682061211 Force two-norm initial, final = 0.935569 3.54885e-10 Force max component initial, final = 0.861416 3.24144e-10 Final line search alpha, max atom move = 1 3.24144e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64009 | 0.64009 | 0.64009 | 0.0 | 83.74 Neigh | 0.035069 | 0.035069 | 0.035069 | 0.0 | 4.59 Comm | 0.022499 | 0.022499 | 0.022499 | 0.0 | 2.94 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.10 Other | | 0.06583 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1218820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218820 -515.62459 -515.62459 361.44304 -92.145833 216.69728 959.77768 -515.62459 0 1218900 -515.62698 -515.62698 6.1130383 4.1223905 0.12157386 14.09515 -515.62698 0 1219000 -515.62705 -515.62705 0.0018559503 0.081611732 -0.90540605 0.82936217 -515.62705 0 1219100 -515.62705 -515.62705 -0.0082793025 -0.067772887 0.015041327 0.027893653 -515.62705 0 1219178 -515.62705 -515.62705 -0.00023146937 0.0096288058 -0.028420929 0.018097715 -515.62705 0 Loop time of 0.404626 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624585304 -515.62704896 -515.62704896 Force two-norm initial, final = 0.815746 2.88713e-05 Force max component initial, final = 0.759068 2.24826e-05 Final line search alpha, max atom move = 1 2.24826e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3277 | 0.3277 | 0.3277 | 0.0 | 80.99 Neigh | 0.02966 | 0.02966 | 0.02966 | 0.0 | 7.33 Comm | 0.012533 | 0.012533 | 0.012533 | 0.0 | 3.10 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.09 Other | | 0.0343 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 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 : 1219178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219178 -515.58365 -515.58365 291.29522 -60.61605 157.25734 777.24436 -515.58365 0 1219200 -515.58504 -515.58504 -41.470069 -6.5757687 -68.262513 -49.571925 -515.58504 0 1219300 -515.5852 -515.5852 -0.79565076 -1.0929685 -0.62176291 -0.67222082 -515.5852 0 1219400 -515.5852 -515.5852 0.24755439 0.79733925 -1.3192518 1.2645758 -515.5852 0 1219500 -515.5852 -515.5852 0.00084376603 0.0013962012 0.0010243704 0.00011072652 -515.5852 0 1219600 -515.5852 -515.5852 1.0566182e-06 -0.00010067 -3.849893e-05 0.00014233879 -515.5852 0 1219630 -515.5852 -515.5852 -1.2957187e-06 -6.1523083e-05 6.339866e-05 -5.7627337e-06 -515.5852 0 Loop time of 0.505272 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.583646636 -515.585202995 -515.585202995 Force two-norm initial, final = 0.65458 7.03151e-08 Force max component initial, final = 0.614853 5.01626e-08 Final line search alpha, max atom move = 1 5.01626e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42471 | 0.42471 | 0.42471 | 0.0 | 84.06 Neigh | 0.020925 | 0.020925 | 0.020925 | 0.0 | 4.14 Comm | 0.014595 | 0.014595 | 0.014595 | 0.0 | 2.89 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.11 Other | | 0.04441 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1219630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219630 -515.5576 -515.5576 239.2301 22.654182 110.30279 584.73332 -515.5576 0 1219700 -515.5584 -515.5584 3.4825725 8.8528304 18.37561 -16.780723 -515.5584 0 1219800 -515.55842 -515.55842 -0.72796323 -0.67265461 -0.39007867 -1.1211564 -515.55842 0 1219900 -515.55842 -515.55842 0.061619607 0.064415525 0.055520218 0.064923078 -515.55842 0 1220000 -515.55842 -515.55842 7.8525161e-05 6.8294117e-05 0.00047679673 -0.00030951536 -515.55842 0 1220100 -515.55842 -515.55842 4.0040292e-06 1.3284005e-05 -3.8249897e-06 2.5530725e-06 -515.55842 0 1220154 -515.55842 -515.55842 7.6439902e-08 8.2587981e-08 5.4766189e-08 9.1965535e-08 -515.55842 0 Loop time of 0.602305 on 1 procs for 524 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.557597781 -515.55841603 -515.55841603 Force two-norm initial, final = 0.487673 1.09032e-10 Force max component initial, final = 0.462654 7.27644e-11 Final line search alpha, max atom move = 1 7.27644e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49999 | 0.49999 | 0.49999 | 0.0 | 83.01 Neigh | 0.030597 | 0.030597 | 0.030597 | 0.0 | 5.08 Comm | 0.018259 | 0.018259 | 0.018259 | 0.0 | 3.03 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.09 Other | | 0.05274 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1220154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220154 -515.54534 -515.54534 116.22119 -43.854726 56.304821 336.21347 -515.54534 0 1220200 -515.54555 -515.54555 -11.558636 -27.023665 15.108061 -22.760305 -515.54555 0 1220300 -515.54557 -515.54557 0.0050110591 -0.14855828 0.1682044 -0.00461294 -515.54557 0 1220400 -515.54557 -515.54557 -0.042154167 -0.03158484 -0.056883725 -0.037993936 -515.54557 0 1220408 -515.54557 -515.54557 -0.0011505324 -0.00050142389 -0.0030586327 0.00010845925 -515.54557 0 Loop time of 0.288853 on 1 procs for 254 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.545338446 -515.545567288 -515.545567288 Force two-norm initial, final = 0.27827 1.67131e-05 Force max component initial, final = 0.266062 3.74081e-06 Final line search alpha, max atom move = 1 3.74081e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23458 | 0.23458 | 0.23458 | 0.0 | 81.21 Neigh | 0.021031 | 0.021031 | 0.021031 | 0.0 | 7.28 Comm | 0.0088191 | 0.0088191 | 0.0088191 | 0.0 | 3.05 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.10 Other | | 0.02407 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1220408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220408 -515.54599 -515.54599 42.289521 31.474127 1.8157987 93.578638 -515.54599 0 1220500 -515.546 -515.546 1.9312926 4.4641004 -0.076883503 1.4066608 -515.546 0 1220600 -515.546 -515.546 -0.0049718486 0.0092434724 -0.012625732 -0.011533286 -515.546 0 1220617 -515.546 -515.546 0.0039935618 -0.0042243712 3.1586705e-05 0.01617347 -515.546 0 Loop time of 0.229128 on 1 procs for 209 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.545985694 -515.545996087 -515.545996087 Force two-norm initial, final = 0.0786452 1.3292e-05 Force max component initial, final = 0.0740595 1.27999e-05 Final line search alpha, max atom move = 1 1.27999e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19871 | 0.19871 | 0.19871 | 0.0 | 86.72 Neigh | 0.0037258 | 0.0037258 | 0.0037258 | 0.0 | 1.63 Comm | 0.0061991 | 0.0061991 | 0.0061991 | 0.0 | 2.71 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.10 Other | | 0.02022 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1220617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220617 -515.55954 -515.55954 -18.425133 93.865154 -41.985849 -107.1547 -515.55954 0 1220700 -515.55965 -515.55965 0.39099506 0.21358494 0.4700258 0.48937442 -515.55965 0 1220800 -515.55965 -515.55965 0.025021288 -0.35726713 -0.11029896 0.54262995 -515.55965 0 1220891 -515.55965 -515.55965 0.00081777293 -0.00053002411 -0.00041846545 0.0034018083 -515.55965 0 Loop time of 0.28567 on 1 procs for 274 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.559539089 -515.559654023 -515.559654023 Force two-norm initial, final = 0.130761 2.86088e-06 Force max component initial, final = 0.0848061 2.69235e-06 Final line search alpha, max atom move = 1 2.69235e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24151 | 0.24151 | 0.24151 | 0.0 | 84.54 Neigh | 0.01131 | 0.01131 | 0.01131 | 0.0 | 3.96 Comm | 0.0080841 | 0.0080841 | 0.0080841 | 0.0 | 2.83 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.01 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.10 Other | | 0.02445 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1220891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220891 -515.58683 -515.58683 -191.3002 -9.9246062 -106.2904 -457.6856 -515.58683 0 1220900 -515.58741 -515.58741 -1.7779653 198.65697 58.87502 -262.86589 -515.58741 0 1221000 -515.58757 -515.58757 6.4093496 6.8199715 20.503065 -8.094988 -515.58757 0 1221100 -515.58758 -515.58758 -2.1052475 -1.5031636 -2.9052621 -1.9073167 -515.58758 0 1221200 -515.58758 -515.58758 0.055653444 0.046342064 0.031572442 0.089045826 -515.58758 0 1221300 -515.58758 -515.58758 0.00041509686 0.00035845465 0.00043276411 0.00045407181 -515.58758 0 1221400 -515.58758 -515.58758 1.8687973e-06 4.3146643e-06 -7.2404591e-07 2.0157736e-06 -515.58758 0 1221453 -515.58758 -515.58758 -4.7944792e-08 -5.4422375e-08 -5.3985679e-08 -3.5426321e-08 -515.58758 0 Loop time of 0.672987 on 1 procs for 562 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 = -515.586831433 -515.587577758 -515.587577758 Force two-norm initial, final = 0.392949 7.01508e-11 Force max component initial, final = 0.362219 4.30646e-11 Final line search alpha, max atom move = 1 4.30646e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55909 | 0.55909 | 0.55909 | 0.0 | 83.08 Neigh | 0.039224 | 0.039224 | 0.039224 | 0.0 | 5.83 Comm | 0.019125 | 0.019125 | 0.019125 | 0.0 | 2.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.08 Other | | 0.05487 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1221453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221453 -515.62776 -515.62776 -225.15308 95.71366 -145.64883 -625.52407 -515.62776 0 1221500 -515.62909 -515.62909 -8.0832216 -6.9035084 16.302069 -33.648225 -515.62909 0 1221600 -515.62915 -515.62915 1.0524815 1.0700281 1.1657753 0.92164119 -515.62915 0 1221700 -515.62915 -515.62915 -0.090850512 -0.67035908 0.17693214 0.2208754 -515.62915 0 1221800 -515.62915 -515.62915 -0.00055195465 0.0017162034 -0.0021382643 -0.001233803 -515.62915 0 1221900 -515.62915 -515.62915 2.6634108e-06 9.5935139e-07 -4.1748873e-07 7.4483698e-06 -515.62915 0 1221918 -515.62915 -515.62915 1.8934568e-08 -2.249058e-09 1.5731334e-08 4.3321429e-08 -515.62915 0 Loop time of 0.505278 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.627758891 -515.629146693 -515.629146693 Force two-norm initial, final = 0.541686 1.22342e-09 Force max component initial, final = 0.494979 3.71349e-10 Final line search alpha, max atom move = 1 3.71349e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42066 | 0.42066 | 0.42066 | 0.0 | 83.25 Neigh | 0.025022 | 0.025022 | 0.025022 | 0.0 | 4.95 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 3.06 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.10 Other | | 0.04357 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221918 -515.68046 -515.68046 -298.99903 77.987787 -199.72295 -775.26191 -515.68046 0 1222000 -515.68263 -515.68263 10.801473 20.324028 -3.3412953 15.421687 -515.68263 0 1222100 -515.68266 -515.68266 -1.8973969 -3.6068576 -0.74853898 -1.3367942 -515.68266 0 1222200 -515.68266 -515.68266 1.7390021 -0.16598147 2.1466037 3.2363842 -515.68266 0 1222300 -515.68266 -515.68266 0.25145614 0.3030055 0.39139704 0.059965884 -515.68266 0 1222400 -515.68266 -515.68266 0.0110833 0.010484311 0.01155875 0.011206838 -515.68266 0 1222500 -515.68266 -515.68266 -0.00024174123 -0.00035051167 -0.00023545042 -0.00013926161 -515.68266 0 1222600 -515.68266 -515.68266 3.1886705e-05 5.4447353e-05 1.929256e-05 2.1920203e-05 -515.68266 0 1222642 -515.68266 -515.68266 3.8316929e-07 7.7661532e-07 8.6029742e-07 -4.8740488e-07 -515.68266 0 Loop time of 0.876319 on 1 procs for 724 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 = -515.680459463 -515.682658692 -515.682658692 Force two-norm initial, final = 0.671967 1.05464e-09 Force max component initial, final = 0.613361 6.80501e-10 Final line search alpha, max atom move = 1 6.80501e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74282 | 0.74282 | 0.74282 | 0.0 | 84.77 Neigh | 0.039347 | 0.039347 | 0.039347 | 0.0 | 4.49 Comm | 0.02379 | 0.02379 | 0.02379 | 0.0 | 2.71 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.09 Other | | 0.06933 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222642 -515.74339 -515.74339 -307.1796 156.83091 -234.45942 -843.91029 -515.74339 0 1222700 -515.74602 -515.74602 59.546214 33.906769 47.368042 97.363833 -515.74602 0 1222800 -515.74608 -515.74608 -2.0756012 1.1937757 -5.5910044 -1.829575 -515.74608 0 1222900 -515.74609 -515.74609 2.5314902 3.6072016 1.0619374 2.9253317 -515.74609 0 1223000 -515.74609 -515.74609 -0.0053235524 -0.010186185 -0.0090035464 0.0032190743 -515.74609 0 1223042 -515.74609 -515.74609 0.00029371055 0.0048402669 0.0039533236 -0.0079124588 -515.74609 0 Loop time of 0.529815 on 1 procs for 400 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 = -515.743390133 -515.746086085 -515.746086085 Force two-norm initial, final = 0.743599 8.71152e-06 Force max component initial, final = 0.667522 6.25895e-06 Final line search alpha, max atom move = 1 6.25895e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4362 | 0.4362 | 0.4362 | 0.0 | 82.33 Neigh | 0.04144 | 0.04144 | 0.04144 | 0.0 | 7.82 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 2.69 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.08 Other | | 0.03744 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1223042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223042 -515.81042 -515.81042 -274.25558 258.96136 -256.6506 -825.0775 -515.81042 0 1223100 -515.81301 -515.81301 -20.321538 -34.709954 -11.522055 -14.732605 -515.81301 0 1223200 -515.81312 -515.81312 -1.5501663 -3.314854 5.2304576 -6.5661026 -515.81312 0 1223300 -515.81312 -515.81312 0.044078946 -0.17294533 -0.71409454 1.0192767 -515.81312 0 1223400 -515.81312 -515.81312 0.19715513 0.18298413 0.15134281 0.25713845 -515.81312 0 1223500 -515.81312 -515.81312 0.004248796 0.0059185192 -0.0011238141 0.0079516829 -515.81312 0 1223600 -515.81312 -515.81312 8.2032454e-05 0.00016595297 8.8565722e-05 -8.4213252e-06 -515.81312 0 1223700 -515.81312 -515.81312 4.8571988e-05 2.8736077e-05 7.2984322e-05 4.3995565e-05 -515.81312 0 1223800 -515.81312 -515.81312 -1.2745343e-06 -9.4824378e-07 -1.6238328e-06 -1.2515265e-06 -515.81312 0 1223852 -515.81312 -515.81312 7.862401e-08 1.2512346e-07 5.5832335e-08 5.4916234e-08 -515.81312 0 Loop time of 0.966153 on 1 procs for 810 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 = -515.810419693 -515.813124965 -515.813124965 Force two-norm initial, final = 0.753203 1.21148e-10 Force max component initial, final = 0.652474 9.89121e-11 Final line search alpha, max atom move = 1 9.89121e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81258 | 0.81258 | 0.81258 | 0.0 | 84.10 Neigh | 0.049436 | 0.049436 | 0.049436 | 0.0 | 5.12 Comm | 0.026498 | 0.026498 | 0.026498 | 0.0 | 2.74 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.09 Other | | 0.07663 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223852 -515.87317 -515.87317 -219.55407 331.84967 -269.12458 -721.38731 -515.87317 0 1223900 -515.87532 -515.87532 28.313131 17.599321 41.778879 25.561192 -515.87532 0 1224000 -515.87543 -515.87543 1.0072535 -9.2425066 3.2929804 8.9712867 -515.87543 0 1224100 -515.87544 -515.87544 -0.18252967 -1.0635038 0.52097299 -0.005058225 -515.87544 0 1224200 -515.87544 -515.87544 -0.032829309 -0.0030433376 -0.053615075 -0.041829515 -515.87544 0 1224300 -515.87544 -515.87544 0.0051613835 0.00085428612 0.005658984 0.0089708803 -515.87544 0 1224400 -515.87544 -515.87544 -2.6351859e-06 -7.1239462e-06 -2.3551036e-06 1.5734921e-06 -515.87544 0 1224485 -515.87544 -515.87544 3.5604413e-07 2.7236356e-07 3.9779131e-07 3.9797752e-07 -515.87544 0 Loop time of 0.779107 on 1 procs for 633 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 = -515.873169572 -515.875435098 -515.875435098 Force two-norm initial, final = 0.697841 4.97067e-10 Force max component initial, final = 0.570355 3.14684e-10 Final line search alpha, max atom move = 1 3.14684e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66794 | 0.66794 | 0.66794 | 0.0 | 85.73 Neigh | 0.03394 | 0.03394 | 0.03394 | 0.0 | 4.36 Comm | 0.019792 | 0.019792 | 0.019792 | 0.0 | 2.54 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.08 Other | | 0.05671 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1224485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224485 -515.9232 -515.9232 -192.20424 341.59175 -272.73442 -645.47005 -515.9232 0 1224500 -515.92442 -515.92442 -19.433658 -12.661268 -43.418408 -2.2212983 -515.92442 0 1224600 -515.92472 -515.92472 -3.9181532 2.8784146 -8.5151351 -6.1177393 -515.92472 0 1224700 -515.92473 -515.92473 1.8524598 3.7248496 0.9085447 0.92398508 -515.92473 0 1224800 -515.92473 -515.92473 -0.39748607 0.13912008 -0.17375239 -1.1578259 -515.92473 0 1224900 -515.92473 -515.92473 0.0036827888 -0.013617504 0.004992602 0.019673268 -515.92473 0 1225000 -515.92473 -515.92473 1.4664982e-05 -3.1176388e-05 0.00010706908 -3.1897742e-05 -515.92473 0 1225056 -515.92473 -515.92473 -1.3766433e-05 -1.2915591e-05 -1.7363807e-05 -1.1019902e-05 -515.92473 0 Loop time of 0.734433 on 1 procs for 571 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 = -515.923197349 -515.924726632 -515.924726632 Force two-norm initial, final = 0.639582 2.27834e-08 Force max component initial, final = 0.510237 1.37254e-08 Final line search alpha, max atom move = 1 1.37254e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61547 | 0.61547 | 0.61547 | 0.0 | 83.80 Neigh | 0.034605 | 0.034605 | 0.034605 | 0.0 | 4.71 Comm | 0.018431 | 0.018431 | 0.018431 | 0.0 | 2.51 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.06517 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1225056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225056 -515.95006 -515.95006 -70.755869 354.73785 -250.56793 -316.43753 -515.95006 0 1225100 -515.95041 -515.95041 -9.2448306 -16.352577 -6.8514919 -4.5304224 -515.95041 0 1225200 -515.95042 -515.95042 0.17091992 1.6296537 -0.71993651 -0.39695738 -515.95042 0 1225300 -515.95042 -515.95042 -0.076155788 0.22728404 -0.27531275 -0.18043865 -515.95042 0 1225400 -515.95042 -515.95042 0.0040101752 -0.10484609 -0.004000862 0.12087748 -515.95042 0 1225464 -515.95042 -515.95042 -4.1117336e-05 0.00010728057 -0.00022938453 -1.24805e-06 -515.95042 0 Loop time of 0.449737 on 1 procs for 408 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.950063978 -515.950423296 -515.950423296 Force two-norm initial, final = 0.432197 1.53616e-06 Force max component initial, final = 0.280373 2.97843e-07 Final line search alpha, max atom move = 1 2.97843e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3754 | 0.3754 | 0.3754 | 0.0 | 83.47 Neigh | 0.022023 | 0.022023 | 0.022023 | 0.0 | 4.90 Comm | 0.013632 | 0.013632 | 0.013632 | 0.0 | 3.03 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.09 Other | | 0.03818 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1225464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225464 -515.94272 -515.94272 50.573851 301.60431 -205.89858 56.015824 -515.94272 0 1225500 -515.94279 -515.94279 1.3669567 1.7707381 0.48684759 1.8432844 -515.94279 0 1225600 -515.94279 -515.94279 -0.48611711 -0.89916349 -0.18281194 -0.37637591 -515.94279 0 1225700 -515.94279 -515.94279 -0.066376902 -0.33676195 0.018138188 0.11949305 -515.94279 0 1225800 -515.94279 -515.94279 0.049400134 0.005853326 0.094660476 0.0476866 -515.94279 0 1225900 -515.94279 -515.94279 0.00062726049 0.00074085223 0.00049360671 0.00064732254 -515.94279 0 1226000 -515.94279 -515.94279 -1.3646402e-07 -6.8357122e-07 4.7702935e-07 -2.0285017e-07 -515.94279 0 1226100 -515.94279 -515.94279 2.9095726e-08 1.9985931e-08 4.2496301e-08 2.4804945e-08 -515.94279 0 1226101 -515.94279 -515.94279 -1.21379e-09 -2.7082055e-09 -5.124601e-09 4.1914367e-09 -515.94279 0 Loop time of 0.708506 on 1 procs for 637 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 = -515.942716883 -515.942788846 -515.942788846 Force two-norm initial, final = 0.294681 1.30817e-11 Force max component initial, final = 0.238365 4.05067e-12 Final line search alpha, max atom move = 1 4.05067e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63103 | 0.63103 | 0.63103 | 0.0 | 89.06 Neigh | 0.0029011 | 0.0029011 | 0.0029011 | 0.0 | 0.41 Comm | 0.017343 | 0.017343 | 0.017343 | 0.0 | 2.45 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.08 Other | | 0.05647 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1226101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226101 -515.89695 -515.89695 245.90423 254.54193 -133.21942 616.39017 -515.89695 0 1226200 -515.89835 -515.89835 -1.3107353 -12.860493 -2.0211869 10.949475 -515.89835 0 1226300 -515.89835 -515.89835 0.58223097 -0.09252869 0.01359751 1.8256241 -515.89835 0 1226400 -515.89835 -515.89835 -0.069426021 -0.037514298 -0.093117925 -0.077645841 -515.89835 0 1226500 -515.89835 -515.89835 0.0061399998 -0.00027450719 0.0073390635 0.011355443 -515.89835 0 1226600 -515.89835 -515.89835 -3.2346012e-06 -2.7215534e-05 3.2570989e-05 -1.5059259e-05 -515.89835 0 1226631 -515.89835 -515.89835 -0.00013640662 -0.0001308347 -0.00018753254 -9.0852624e-05 -515.89835 0 Loop time of 0.572234 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.896947643 -515.898350831 -515.898350831 Force two-norm initial, final = 0.567951 1.97719e-07 Force max component initial, final = 0.487163 1.48251e-07 Final line search alpha, max atom move = 1 1.48251e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4758 | 0.4758 | 0.4758 | 0.0 | 83.15 Neigh | 0.029619 | 0.029619 | 0.029619 | 0.0 | 5.18 Comm | 0.017038 | 0.017038 | 0.017038 | 0.0 | 2.98 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.09 Other | | 0.04915 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1226631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226631 -515.81731 -515.81731 362.56835 134.75204 -89.978261 1042.9313 -515.81731 0 1226700 -515.82124 -515.82124 9.9272296 12.342324 7.7848639 9.6545014 -515.82124 0 1226800 -515.82133 -515.82133 2.4173138 2.6342643 2.6621334 1.9555438 -515.82133 0 1226900 -515.82133 -515.82133 0.050973038 0.43402452 0.16437639 -0.4454818 -515.82133 0 1227000 -515.82133 -515.82133 -0.0057308945 -0.023155683 -0.002345334 0.0083083337 -515.82133 0 1227100 -515.82133 -515.82133 -2.6302656e-06 2.9274211e-05 9.4057251e-06 -4.6570733e-05 -515.82133 0 1227195 -515.82133 -515.82133 -6.8248132e-08 8.4075416e-08 4.6809711e-08 -3.3562952e-07 -515.82133 0 Loop time of 0.633766 on 1 procs for 564 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.817311657 -515.821326067 -515.821326067 Force two-norm initial, final = 0.889989 2.76693e-10 Force max component initial, final = 0.824411 2.65283e-10 Final line search alpha, max atom move = 1 2.65283e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52997 | 0.52997 | 0.52997 | 0.0 | 83.62 Neigh | 0.028917 | 0.028917 | 0.028917 | 0.0 | 4.56 Comm | 0.018703 | 0.018703 | 0.018703 | 0.0 | 2.95 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.05551 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1227195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227195 -515.71317 -515.71317 441.60512 -2.7728428 -58.460018 1386.0482 -515.71317 0 1227200 -515.7178 -515.7178 -573.59318 -540.72845 -540.05248 -639.99861 -515.7178 0 1227300 -515.71997 -515.71997 14.862981 62.975354 -25.243036 6.8566248 -515.71997 0 1227400 -515.71998 -515.71998 -2.4453302 3.6269415 -5.4639017 -5.4990304 -515.71998 0 1227500 -515.71998 -515.71998 -1.180696 -4.695523 2.0757405 -0.92230554 -515.71998 0 1227600 -515.71998 -515.71998 -0.020934365 -0.027787157 0.048372943 -0.08338888 -515.71998 0 1227700 -515.71998 -515.71998 -0.048303466 -0.046545447 -0.043025374 -0.055339577 -515.71998 0 1227800 -515.71998 -515.71998 8.0669848e-06 0.00031386901 -0.00018918024 -0.00010048782 -515.71998 0 1227900 -515.71998 -515.71998 5.2347598e-08 4.899877e-08 8.3253502e-08 2.4790523e-08 -515.71998 0 1228000 -515.71998 -515.71998 -4.6852246e-08 -5.6458367e-08 -1.0827069e-08 -7.3271301e-08 -515.71998 0 1228009 -515.71998 -515.71998 6.0983582e-09 3.0180371e-09 -4.0590563e-10 1.5682943e-08 -515.71998 0 Loop time of 0.918017 on 1 procs for 814 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713172322 -515.719982315 -515.719982315 Force two-norm initial, final = 1.16952 1.54821e-11 Force max component initial, final = 1.09592 1.23986e-11 Final line search alpha, max atom move = 1 1.23986e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.775 | 0.775 | 0.775 | 0.0 | 84.42 Neigh | 0.035502 | 0.035502 | 0.035502 | 0.0 | 3.87 Comm | 0.026346 | 0.026346 | 0.026346 | 0.0 | 2.87 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.08011 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1228009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228009 -515.59671 -515.59671 543.5019 -57.232568 11.531641 1676.2066 -515.59671 0 1228100 -515.60592 -515.60592 8.1332616 9.7904751 10.763053 3.8462565 -515.60592 0 1228200 -515.60598 -515.60598 -2.6185272 -2.4099906 -2.1005232 -3.3450678 -515.60598 0 1228300 -515.60598 -515.60598 0.088799179 0.68289754 0.13520975 -0.55170975 -515.60598 0 1228400 -515.60598 -515.60598 -0.028840409 0.054909439 -0.064910161 -0.076520506 -515.60598 0 1228500 -515.60598 -515.60598 -0.0066108359 -0.015798692 0.012644869 -0.016678685 -515.60598 0 1228600 -515.60598 -515.60598 -0.0073543127 -0.0035997035 -0.010141392 -0.0083218422 -515.60598 0 1228700 -515.60598 -515.60598 -0.0011187382 -0.0041939459 0.00025686118 0.00058087011 -515.60598 0 1228722 -515.60598 -515.60598 -6.369886e-05 1.0750753e-07 -1.5257e-05 -0.00017594709 -515.60598 0 Loop time of 0.768187 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.596710275 -515.605982982 -515.605982982 Force two-norm initial, final = 1.40761 1.325e-06 Force max component initial, final = 1.32579 3.0896e-07 Final line search alpha, max atom move = 1 3.0896e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64293 | 0.64293 | 0.64293 | 0.0 | 83.70 Neigh | 0.036114 | 0.036114 | 0.036114 | 0.0 | 4.70 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 2.98 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.09 Other | | 0.06544 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1228722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228722 -515.47977 -515.47977 572.789 -87.07042 11.592945 1793.8445 -515.47977 0 1228800 -515.48988 -515.48988 -12.445617 -40.061814 0.94470084 1.7802614 -515.48988 0 1228900 -515.48998 -515.48998 3.6095741 3.51163 0.9047468 6.4123454 -515.48998 0 1229000 -515.48998 -515.48998 -5.8618262 -7.5316603 -2.8977899 -7.1560283 -515.48998 0 1229100 -515.48998 -515.48998 -0.19029705 -0.19284661 -0.31409393 -0.063950599 -515.48998 0 1229200 -515.48998 -515.48998 -0.27774179 -0.17243473 -0.34550164 -0.31528899 -515.48998 0 1229300 -515.48998 -515.48998 -0.00018799031 -0.00057526853 -9.9008939e-05 0.00011030654 -515.48998 0 1229400 -515.48998 -515.48998 -0.00065685584 -0.0010112737 -0.00037258662 -0.00058670718 -515.48998 0 1229458 -515.48998 -515.48998 1.8808817e-05 1.6766398e-06 2.3930698e-05 3.0819112e-05 -515.48998 0 Loop time of 0.82685 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.479766219 -515.489981047 -515.489981047 Force two-norm initial, final = 1.50291 3.11204e-08 Force max component initial, final = 1.41941 2.43831e-08 Final line search alpha, max atom move = 1 2.43831e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68395 | 0.68395 | 0.68395 | 0.0 | 82.72 Neigh | 0.046921 | 0.046921 | 0.046921 | 0.0 | 5.67 Comm | 0.024653 | 0.024653 | 0.024653 | 0.0 | 2.98 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.09 Other | | 0.07045 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229458 -515.37028 -515.37028 561.21098 -79.351343 34.454523 1728.5298 -515.37028 0 1229500 -515.37909 -515.37909 9.649828 5.0033376 -40.637643 64.58379 -515.37909 0 1229600 -515.37951 -515.37951 4.0392705 -6.5795775 18.235465 0.46192437 -515.37951 0 1229700 -515.37952 -515.37952 -3.1311241 2.5794567 -5.7783294 -6.1944995 -515.37952 0 1229800 -515.37952 -515.37952 -0.15348343 0.36401157 0.25057592 -1.0750378 -515.37952 0 1229900 -515.37952 -515.37952 0.04286047 0.063780466 0.060924691 0.0038762543 -515.37952 0 1229991 -515.37952 -515.37952 -0.00030980004 0.00022408762 -0.00050206254 -0.00065142518 -515.37952 0 Loop time of 0.606143 on 1 procs for 533 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.370282114 -515.379517936 -515.379517936 Force two-norm initial, final = 1.44951 1.36611e-06 Force max component initial, final = 1.36834 5.15636e-07 Final line search alpha, max atom move = 1 5.15636e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49386 | 0.49386 | 0.49386 | 0.0 | 81.48 Neigh | 0.041723 | 0.041723 | 0.041723 | 0.0 | 6.88 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 3.06 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.09 Other | | 0.05134 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229991 -515.27138 -515.27138 509.25517 -118.79644 36.088088 1610.4739 -515.27138 0 1230000 -515.27769 -515.27769 -241.47802 -365.20375 -19.662123 -339.56819 -515.27769 0 1230100 -515.2792 -515.2792 -13.834825 -5.7976103 -54.378641 18.671778 -515.2792 0 1230200 -515.27924 -515.27924 0.24378982 14.730256 -13.745416 -0.25347074 -515.27924 0 1230300 -515.27925 -515.27925 -1.2286532 -0.71680174 -4.0193455 1.0501878 -515.27925 0 1230400 -515.27925 -515.27925 -0.0066171575 0.023522833 -0.015205285 -0.02816902 -515.27925 0 1230500 -515.27925 -515.27925 0.00050210287 0.007063305 -0.0023920678 -0.0031649286 -515.27925 0 1230593 -515.27925 -515.27925 0.0012997292 0.0024118141 0.00098084859 0.00050652478 -515.27925 0 Loop time of 0.703635 on 1 procs for 602 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.271375871 -515.279248553 -515.279248553 Force two-norm initial, final = 1.35096 2.10669e-06 Force max component initial, final = 1.27542 1.91098e-06 Final line search alpha, max atom move = 1 1.91098e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56662 | 0.56662 | 0.56662 | 0.0 | 80.53 Neigh | 0.055397 | 0.055397 | 0.055397 | 0.0 | 7.87 Comm | 0.021901 | 0.021901 | 0.021901 | 0.0 | 3.11 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.09 Other | | 0.05898 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1230593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230593 -515.18397 -515.18397 435.39659 -151.74475 27.824077 1430.1105 -515.18397 0 1230600 -515.1883 -515.1883 10.955056 -255.32405 -93.731168 381.92039 -515.1883 0 1230700 -515.19013 -515.19013 13.910442 20.567925 23.640556 -2.4771542 -515.19013 0 1230800 -515.19015 -515.19015 4.6764786 -0.41792881 5.1733014 9.2740633 -515.19015 0 1230900 -515.19015 -515.19015 0.082249115 -0.16508192 0.55820941 -0.14638014 -515.19015 0 1231000 -515.19015 -515.19015 0.11237425 0.54072227 -0.51735504 0.31375553 -515.19015 0 1231100 -515.19015 -515.19015 0.020162937 0.0065143896 0.032844119 0.021130303 -515.19015 0 1231108 -515.19015 -515.19015 0.054851968 0.013910094 0.1068825 0.043763312 -515.19015 0 Loop time of 0.603496 on 1 procs for 515 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.183970884 -515.190148719 -515.190148719 Force two-norm initial, final = 1.20176 9.56881e-05 Force max component initial, final = 1.13301 8.47058e-05 Final line search alpha, max atom move = 1 8.47058e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48599 | 0.48599 | 0.48599 | 0.0 | 80.53 Neigh | 0.04763 | 0.04763 | 0.04763 | 0.0 | 7.89 Comm | 0.018586 | 0.018586 | 0.018586 | 0.0 | 3.08 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.09 Other | | 0.05064 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1231108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231108 -515.10929 -515.10929 386.12518 -111.92655 34.228245 1236.0738 -515.10929 0 1231200 -515.11389 -515.11389 -17.869066 -1.1924756 -51.193825 -1.2208985 -515.11389 0 1231300 -515.1139 -515.1139 3.3665785 1.8622354 0.62689471 7.6106055 -515.1139 0 1231400 -515.1139 -515.1139 3.9242708 2.6610626 3.1231759 5.988574 -515.1139 0 1231500 -515.11391 -515.11391 -0.28616732 0.11799265 -0.095692128 -0.88080249 -515.11391 0 1231536 -515.11391 -515.11391 -0.0028586486 0.0050710766 -0.055780833 0.04213381 -515.11391 0 Loop time of 0.477297 on 1 procs for 428 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.109292684 -515.113906835 -515.113906835 Force two-norm initial, final = 1.03679 5.73595e-05 Force max component initial, final = 0.979624 4.4221e-05 Final line search alpha, max atom move = 1 4.4221e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38613 | 0.38613 | 0.38613 | 0.0 | 80.90 Neigh | 0.036289 | 0.036289 | 0.036289 | 0.0 | 7.60 Comm | 0.01443 | 0.01443 | 0.01443 | 0.0 | 3.02 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.09 Other | | 0.03994 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1231536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231536 -515.04842 -515.04842 330.97322 -60.686028 33.058805 1020.5469 -515.04842 0 1231600 -515.05148 -515.05148 -11.066161 -16.21356 8.9127336 -25.897657 -515.05148 0 1231700 -515.0516 -515.0516 -0.75635999 -2.5237303 -4.7545028 5.0091532 -515.0516 0 1231800 -515.0516 -515.0516 -0.21013734 -0.020635873 0.19441884 -0.80419498 -515.0516 0 1231900 -515.0516 -515.0516 -0.050244622 -0.0072556605 -0.06550216 -0.077976044 -515.0516 0 1231996 -515.0516 -515.0516 4.280569e-05 5.7964208e-05 -0.0010073309 0.0010777838 -515.0516 0 Loop time of 0.529839 on 1 procs for 460 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.048423098 -515.051599724 -515.051599724 Force two-norm initial, final = 0.853972 1.2471e-06 Force max component initial, final = 0.809064 8.54417e-07 Final line search alpha, max atom move = 1 8.54417e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42634 | 0.42634 | 0.42634 | 0.0 | 80.47 Neigh | 0.040313 | 0.040313 | 0.040313 | 0.0 | 7.61 Comm | 0.016326 | 0.016326 | 0.016326 | 0.0 | 3.08 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.09 Other | | 0.04629 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1231996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231996 -515.00229 -515.00229 241.2697 -23.810162 -24.761271 772.38055 -515.00229 0 1232000 -515.00317 -515.00317 -871.73914 -1239.2276 -1231.0908 -144.89901 -515.00317 0 1232100 -515.00414 -515.00414 7.8575588 -8.8170965 15.411918 16.977855 -515.00414 0 1232200 -515.00414 -515.00414 0.46906954 0.57817079 0.21669501 0.61234283 -515.00414 0 1232300 -515.00414 -515.00414 0.043231392 0.027022889 0.062394802 0.040276486 -515.00414 0 1232400 -515.00414 -515.00414 0.061476989 0.073310303 0.042832825 0.068287839 -515.00414 0 1232465 -515.00414 -515.00414 -0.00022080685 -0.00023609951 -0.00021182026 -0.00021450079 -515.00414 0 Loop time of 0.539398 on 1 procs for 469 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.002294035 -515.004143882 -515.004143882 Force two-norm initial, final = 0.645484 4.02859e-07 Force max component initial, final = 0.61249 1.87265e-07 Final line search alpha, max atom move = 1 1.87265e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44884 | 0.44884 | 0.44884 | 0.0 | 83.21 Neigh | 0.027758 | 0.027758 | 0.027758 | 0.0 | 5.15 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 2.93 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.09 Other | | 0.04639 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232465 -514.97153 -514.97153 196.00833 59.745714 -25.715075 553.99435 -514.97153 0 1232500 -514.97244 -514.97244 -6.225055 4.8921236 2.5093272 -26.076616 -514.97244 0 1232600 -514.97249 -514.97249 -1.5557665 -2.1260607 -2.2191421 -0.32209668 -514.97249 0 1232700 -514.97249 -514.97249 -0.70358642 -0.40847872 -1.081852 -0.62042853 -514.97249 0 1232800 -514.97249 -514.97249 -0.060670849 -0.02969954 -0.081032737 -0.071280269 -514.97249 0 1232900 -514.97249 -514.97249 9.1093621e-06 -0.00015388318 -4.3495357e-05 0.00022470662 -514.97249 0 1233000 -514.97249 -514.97249 7.7246312e-06 3.108556e-06 -2.0303224e-06 2.209566e-05 -514.97249 0 1233100 -514.97249 -514.97249 3.9450454e-08 7.7096527e-09 -1.5699354e-08 1.2634106e-07 -514.97249 0 1233136 -514.97249 -514.97249 8.1749976e-09 5.9852201e-09 1.4423602e-08 4.1161708e-09 -514.97249 0 Loop time of 0.740898 on 1 procs for 671 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.971529817 -514.972494093 -514.972494093 Force two-norm initial, final = 0.465277 1.67548e-11 Force max component initial, final = 0.439404 1.14423e-11 Final line search alpha, max atom move = 1 1.14423e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62644 | 0.62644 | 0.62644 | 0.0 | 84.55 Neigh | 0.030933 | 0.030933 | 0.030933 | 0.0 | 4.18 Comm | 0.020745 | 0.020745 | 0.020745 | 0.0 | 2.80 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.09 Other | | 0.06196 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1233136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233136 -514.95541 -514.95541 79.777705 -28.915309 -18.827294 287.07572 -514.95541 0 1233200 -514.95567 -514.95567 -1.8061682 -2.2379482 -2.1371803 -1.0433762 -514.95567 0 1233300 -514.95567 -514.95567 0.55550111 -0.71830615 0.95275886 1.4320506 -514.95567 0 1233400 -514.95567 -514.95567 0.38948543 0.39072339 0.079475447 0.69825746 -514.95567 0 1233500 -514.95567 -514.95567 0.0067448165 0.01175196 0.016161372 -0.0076788825 -514.95567 0 1233600 -514.95567 -514.95567 -1.184079e-05 -0.00010421534 4.9876755e-05 1.8816219e-05 -514.95567 0 1233700 -514.95567 -514.95567 -1.2533555e-05 -1.1171018e-05 -1.3121774e-05 -1.3307872e-05 -514.95567 0 1233800 -514.95567 -514.95567 -3.9885797e-08 9.1296369e-10 1.7060206e-07 -2.9117241e-07 -514.95567 0 1233836 -514.95567 -514.95567 4.1781826e-08 -2.5324765e-08 8.8787875e-08 6.1882367e-08 -514.95567 0 Loop time of 0.747955 on 1 procs for 700 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.955409249 -514.955673592 -514.955673592 Force two-norm initial, final = 0.241377 9.00126e-11 Force max component initial, final = 0.227733 7.04399e-11 Final line search alpha, max atom move = 1 7.04399e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64638 | 0.64638 | 0.64638 | 0.0 | 86.42 Neigh | 0.014843 | 0.014843 | 0.014843 | 0.0 | 1.98 Comm | 0.0202 | 0.0202 | 0.0202 | 0.0 | 2.70 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.06563 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1233836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233836 -514.95151 -514.95151 14.862122 -6.7277782 -12.40136 63.715506 -514.95151 0 1233900 -514.95153 -514.95153 -4.3255379 -3.1198052 -3.65604 -6.2007685 -514.95153 0 1234000 -514.95153 -514.95153 0.10832697 0.092481279 0.096115429 0.1363842 -514.95153 0 1234100 -514.95153 -514.95153 -2.3336319e-05 -0.00032169134 -0.00011962341 0.00037130579 -514.95153 0 1234200 -514.95153 -514.95153 7.8825954e-05 0.00015210339 6.7565931e-06 7.7617875e-05 -514.95153 0 1234277 -514.95153 -514.95153 -1.0284605e-07 -1.6653306e-07 -4.0144643e-08 -1.0186044e-07 -514.95153 0 Loop time of 0.465571 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.951513383 -514.951527218 -514.951527218 Force two-norm initial, final = 0.0545796 1.62722e-10 Force max component initial, final = 0.0505484 1.3212e-10 Final line search alpha, max atom move = 1 1.3212e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40561 | 0.40561 | 0.40561 | 0.0 | 87.12 Neigh | 0.0055852 | 0.0055852 | 0.0055852 | 0.0 | 1.20 Comm | 0.01272 | 0.01272 | 0.01272 | 0.0 | 2.73 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.09 Other | | 0.04117 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1234277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234277 -514.95996 -514.95996 -36.386216 42.397599 -5.7510854 -145.80516 -514.95996 0 1234300 -514.96002 -514.96002 26.473899 47.575352 15.423341 16.423004 -514.96002 0 1234400 -514.96003 -514.96003 1.2656993 1.1077435 0.61783557 2.0715189 -514.96003 0 1234500 -514.96003 -514.96003 -0.051260426 0.53995315 -0.18781117 -0.50592326 -514.96003 0 1234600 -514.96003 -514.96003 -0.15890295 -0.37161733 -0.13049635 0.025404815 -514.96003 0 1234700 -514.96003 -514.96003 -0.10926042 -0.16466767 -0.051720643 -0.11139293 -514.96003 0 1234800 -514.96003 -514.96003 -0.00010384028 -5.5698742e-05 -7.3962819e-05 -0.00018185929 -514.96003 0 1234867 -514.96003 -514.96003 3.7173924e-05 0.00013183471 -1.7159723e-05 -3.1532159e-06 -514.96003 0 Loop time of 0.645421 on 1 procs for 590 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.959957517 -514.960025873 -514.960025873 Force two-norm initial, final = 0.126186 1.28159e-07 Force max component initial, final = 0.115676 1.04586e-07 Final line search alpha, max atom move = 1 1.04586e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56685 | 0.56685 | 0.56685 | 0.0 | 87.83 Neigh | 0.001961 | 0.001961 | 0.001961 | 0.0 | 0.30 Comm | 0.017244 | 0.017244 | 0.017244 | 0.0 | 2.67 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.10 Other | | 0.05859 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1234867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234867 -514.98119 -514.98119 -125.32819 1.2216804 0.95378376 -378.16004 -514.98119 0 1234900 -514.98163 -514.98163 -53.323884 4.6021541 -133.48721 -31.086595 -514.98163 0 1235000 -514.98166 -514.98166 1.056368 0.86368351 1.2737293 1.0316912 -514.98166 0 1235100 -514.98166 -514.98166 0.16134404 0.23694708 0.15246596 0.094619062 -514.98166 0 1235200 -514.98166 -514.98166 0.32847021 0.97286067 -0.075501444 0.088051406 -514.98166 0 1235300 -514.98166 -514.98166 0.001276916 0.0011474688 0.005205286 -0.0025220068 -514.98166 0 1235400 -514.98166 -514.98166 1.8548495e-05 5.8775663e-05 2.6247218e-05 -2.9377395e-05 -514.98166 0 1235500 -514.98166 -514.98166 2.3752082e-05 0.00011953541 1.4183019e-06 -4.9697462e-05 -514.98166 0 1235600 -514.98166 -514.98166 2.3432935e-07 4.7607823e-07 1.1316967e-07 1.1374015e-07 -514.98166 0 1235659 -514.98166 -514.98166 5.3920138e-08 8.3214871e-08 4.8233112e-08 3.0312432e-08 -514.98166 0 Loop time of 0.833315 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.981189654 -514.981662169 -514.981662169 Force two-norm initial, final = 0.31546 8.07401e-11 Force max component initial, final = 0.300005 6.60093e-11 Final line search alpha, max atom move = 1 6.60093e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71284 | 0.71284 | 0.71284 | 0.0 | 85.54 Neigh | 0.024171 | 0.024171 | 0.024171 | 0.0 | 2.90 Comm | 0.023262 | 0.023262 | 0.023262 | 0.0 | 2.79 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.09 Other | | 0.07214 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235659 -515.01778 -515.01778 -200.84384 -14.275792 9.8284894 -598.08422 -515.01778 0 1235700 -515.0189 -515.0189 35.211073 8.8722772 25.224744 71.536199 -515.0189 0 1235800 -515.01899 -515.01899 -0.64540267 0.96980224 -0.77835226 -2.127658 -515.01899 0 1235900 -515.01899 -515.01899 1.0532349 2.8408618 0.7045493 -0.3857064 -515.01899 0 1236000 -515.01899 -515.01899 0.86503079 1.0755016 -0.51359484 2.0331856 -515.01899 0 1236100 -515.01899 -515.01899 -0.0055236577 0.0040160859 0.0042303562 -0.024817415 -515.01899 0 1236200 -515.01899 -515.01899 -0.0020433708 -0.0032526042 -0.00048755657 -0.0023899516 -515.01899 0 1236300 -515.01899 -515.01899 -4.9240989e-05 -4.076049e-05 -0.00019438445 8.7421977e-05 -515.01899 0 1236400 -515.01899 -515.01899 6.9611531e-08 -3.0323553e-07 1.6045597e-06 -1.0924895e-06 -515.01899 0 Loop time of 0.832441 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.017784724 -515.018992275 -515.018992275 Force two-norm initial, final = 0.499436 2.00764e-09 Force max component initial, final = 0.474424 1.27255e-09 Final line search alpha, max atom move = 1 1.27255e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69726 | 0.69726 | 0.69726 | 0.0 | 83.76 Neigh | 0.036774 | 0.036774 | 0.036774 | 0.0 | 4.42 Comm | 0.024462 | 0.024462 | 0.024462 | 0.0 | 2.94 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.09 Other | | 0.07301 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1236400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236400 -515.06979 -515.06979 -262.60151 40.863141 -26.864806 -801.80287 -515.06979 0 1236500 -515.07195 -515.07195 31.104311 11.225379 17.954981 64.132572 -515.07195 0 1236600 -515.07199 -515.07199 -1.3401167 -1.4108837 -1.1854291 -1.4240372 -515.07199 0 1236700 -515.07199 -515.07199 0.92836716 -0.50382239 0.4558602 2.8330637 -515.07199 0 1236800 -515.07199 -515.07199 0.17858888 0.90403725 -1.067785 0.69951443 -515.07199 0 1236900 -515.07199 -515.07199 0.07246769 0.032556097 0.14020376 0.04464321 -515.07199 0 1237000 -515.07199 -515.07199 0.0036856491 -0.0049668589 0.010372714 0.0056510918 -515.07199 0 1237002 -515.07199 -515.07199 0.002235364 0.0052360052 0.00014765407 0.0013224328 -515.07199 0 Loop time of 0.727277 on 1 procs for 602 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.0697897 -515.071987318 -515.071987318 Force two-norm initial, final = 0.670858 6.03846e-06 Force max component initial, final = 0.635906 4.15157e-06 Final line search alpha, max atom move = 1 4.15157e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57484 | 0.57484 | 0.57484 | 0.0 | 79.04 Neigh | 0.06781 | 0.06781 | 0.06781 | 0.0 | 9.32 Comm | 0.023104 | 0.023104 | 0.023104 | 0.0 | 3.18 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.09 Other | | 0.06073 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 140 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 : 1237002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237002 -515.13613 -515.13613 -321.66388 83.228663 -54.963602 -993.25669 -515.13613 0 1237100 -515.13956 -515.13956 1.7679643 -0.36224941 11.179366 -5.513224 -515.13956 0 1237200 -515.13957 -515.13957 0.74632092 1.4728169 1.2342415 -0.4680956 -515.13957 0 1237300 -515.13957 -515.13957 -0.28782922 -0.53858497 -0.040639318 -0.28426336 -515.13957 0 1237324 -515.13957 -515.13957 -0.0068541755 -0.017287957 -0.011020652 0.0077460826 -515.13957 0 Loop time of 0.358896 on 1 procs for 322 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.136127517 -515.139569702 -515.139569702 Force two-norm initial, final = 0.833963 3.65671e-05 Force max component initial, final = 0.787564 1.37031e-05 Final line search alpha, max atom move = 1 1.37031e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28469 | 0.28469 | 0.28469 | 0.0 | 79.33 Neigh | 0.034239 | 0.034239 | 0.034239 | 0.0 | 9.54 Comm | 0.011084 | 0.011084 | 0.011084 | 0.0 | 3.09 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.09 Other | | 0.02851 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237324 -515.21613 -515.21613 -358.82485 129.21163 -50.461642 -1155.2245 -515.21613 0 1237400 -515.22082 -515.22082 8.0739757 -14.145463 26.341658 12.025731 -515.22082 0 1237500 -515.2209 -515.2209 3.0095427 1.1099637 1.7289583 6.1897061 -515.2209 0 1237600 -515.2209 -515.2209 -1.8089905 -2.6857393 -2.497705 -0.24352732 -515.2209 0 1237700 -515.2209 -515.2209 0.0073963758 -0.17232788 -0.01880629 0.2133233 -515.2209 0 1237800 -515.2209 -515.2209 -0.00053211458 -0.00084695853 -0.00014246501 -0.0006069202 -515.2209 0 1237900 -515.2209 -515.2209 -1.9785861e-06 -5.6924886e-06 -2.0485062e-06 1.8052366e-06 -515.2209 0 1238000 -515.2209 -515.2209 -2.720488e-08 -1.8333391e-08 -7.2423707e-09 -5.6038878e-08 -515.2209 0 1238011 -515.2209 -515.2209 2.1289428e-08 2.7539843e-08 1.8208623e-08 1.8119819e-08 -515.2209 0 Loop time of 0.82612 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.216132749 -515.220900861 -515.220900861 Force two-norm initial, final = 0.972673 4.19242e-11 Force max component initial, final = 0.915729 2.18215e-11 Final line search alpha, max atom move = 1 2.18215e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68416 | 0.68416 | 0.68416 | 0.0 | 82.82 Neigh | 0.044989 | 0.044989 | 0.044989 | 0.0 | 5.45 Comm | 0.024263 | 0.024263 | 0.024263 | 0.0 | 2.94 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.09 Other | | 0.07177 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1238011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238011 -515.30849 -515.30849 -407.93151 152.85116 -42.827997 -1333.8177 -515.30849 0 1238100 -515.31459 -515.31459 22.055661 5.7609618 35.144189 25.261831 -515.31459 0 1238200 -515.31464 -515.31464 -0.57294097 -0.56728314 0.10992745 -1.2614672 -515.31464 0 1238300 -515.31464 -515.31464 -0.9007123 -0.80568653 -1.3084526 -0.58799775 -515.31464 0 1238400 -515.31464 -515.31464 1.7236805 0.13984846 2.6698015 2.3613916 -515.31464 0 1238500 -515.31464 -515.31464 0.34201166 0.59485114 0.22063489 0.21054895 -515.31464 0 1238600 -515.31464 -515.31464 0.26675143 -0.085200882 0.42311632 0.46233886 -515.31464 0 1238700 -515.31464 -515.31464 0.10945268 0.17507584 0.088977305 0.064304898 -515.31464 0 1238745 -515.31464 -515.31464 0.0044382617 0.060034108 0.074629627 -0.12134895 -515.31464 0 Loop time of 0.844696 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 = -515.308489466 -515.314643775 -515.314643775 Force two-norm initial, final = 1.12132 0.000141052 Force max component initial, final = 1.05696 9.61689e-05 Final line search alpha, max atom move = 1 9.61689e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70578 | 0.70578 | 0.70578 | 0.0 | 83.55 Neigh | 0.036642 | 0.036642 | 0.036642 | 0.0 | 4.34 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 3.17 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.07457 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238745 -515.41136 -515.41136 -517.93329 62.851724 -60.331847 -1556.3198 -515.41136 0 1238800 -515.41913 -515.41913 -67.086923 -13.162879 -179.76556 -8.3323335 -515.41913 0 1238900 -515.41933 -515.41933 12.878324 18.230701 45.201267 -24.796996 -515.41933 0 1239000 -515.41934 -515.41934 -0.40227312 -0.60770417 -1.0343252 0.43520999 -515.41934 0 1239100 -515.41934 -515.41934 0.0065227919 -0.024833479 -0.019790725 0.06419258 -515.41934 0 1239200 -515.41934 -515.41934 0.0092251954 0.010196619 0.0099037858 0.0075751813 -515.41934 0 1239300 -515.41934 -515.41934 4.7129117e-05 0.00036968407 0.00060239919 -0.0008306959 -515.41934 0 1239400 -515.41934 -515.41934 2.875261e-06 5.8815468e-06 1.6926253e-06 1.0516109e-06 -515.41934 0 1239447 -515.41934 -515.41934 -3.6948806e-07 -5.741154e-07 -1.4986751e-06 9.6432633e-07 -515.41934 0 Loop time of 0.79822 on 1 procs for 702 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.411362811 -515.419341894 -515.419341894 Force two-norm initial, final = 1.29768 1.5549e-09 Force max component initial, final = 1.23284 1.18674e-09 Final line search alpha, max atom move = 1 1.18674e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66471 | 0.66471 | 0.66471 | 0.0 | 83.27 Neigh | 0.040082 | 0.040082 | 0.040082 | 0.0 | 5.02 Comm | 0.023497 | 0.023497 | 0.023497 | 0.0 | 2.94 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.09 Other | | 0.06904 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1239447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239447 -515.52464 -515.52464 -653.71736 -18.821879 -48.596203 -1893.734 -515.52464 0 1239500 -515.53491 -515.53491 159.22496 165.89368 167.57994 144.20125 -515.53491 0 1239600 -515.53542 -515.53542 -17.794923 -4.3142685 -37.520045 -11.550456 -515.53542 0 1239700 -515.53546 -515.53546 -1.6717985 -2.7833414 -1.1009399 -1.1311141 -515.53546 0 1239800 -515.53546 -515.53546 0.40994746 6.9878071 -3.2779127 -2.4800521 -515.53546 0 1239900 -515.53546 -515.53546 -0.20778285 -0.65570664 0.052340738 -0.019982638 -515.53546 0 1240000 -515.53546 -515.53546 -0.12732907 -0.090907756 -0.21294209 -0.07813737 -515.53546 0 1240100 -515.53546 -515.53546 -0.047517773 -0.010030301 -0.15371725 0.021194234 -515.53546 0 1240200 -515.53546 -515.53546 -0.00073886431 0.0087667689 0.0045348904 -0.015518252 -515.53546 0 1240222 -515.53546 -515.53546 -0.00054868945 -0.0052132337 0.0054026313 -0.0018354659 -515.53546 0 Loop time of 0.949201 on 1 procs for 775 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 = -515.524639105 -515.535456987 -515.535456987 Force two-norm initial, final = 1.56332 6.72935e-06 Force max component initial, final = 1.49952 4.27581e-06 Final line search alpha, max atom move = 1 4.27581e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77171 | 0.77171 | 0.77171 | 0.0 | 81.30 Neigh | 0.061912 | 0.061912 | 0.061912 | 0.0 | 6.52 Comm | 0.039029 | 0.039029 | 0.039029 | 0.0 | 4.11 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.09 Other | | 0.07555 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 124 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 : 1240222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240222 -515.64714 -515.64714 -622.24374 -2.917555 -10.723786 -1853.0899 -515.64714 0 1240300 -515.65756 -515.65756 22.629692 9.9657616 83.886387 -25.963072 -515.65756 0 1240400 -515.65766 -515.65766 0.82405282 0.71733975 0.87174499 0.88307372 -515.65766 0 1240500 -515.65767 -515.65767 0.33812004 -0.090924774 -0.039606509 1.1448914 -515.65767 0 1240600 -515.65767 -515.65767 -0.020399206 -0.074127997 -0.022818933 0.035749313 -515.65767 0 1240700 -515.65767 -515.65767 -0.00018983043 -0.00030654549 -0.00026688363 3.9378219e-06 -515.65767 0 1240725 -515.65767 -515.65767 0.00066154149 0.00046950038 0.00087376583 0.00064135825 -515.65767 0 Loop time of 0.604282 on 1 procs for 503 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 = -515.647143758 -515.657666766 -515.657666766 Force two-norm initial, final = 1.53238 1.13665e-06 Force max component initial, final = 1.46658 6.91201e-07 Final line search alpha, max atom move = 1 6.91201e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49191 | 0.49191 | 0.49191 | 0.0 | 81.40 Neigh | 0.046198 | 0.046198 | 0.046198 | 0.0 | 7.65 Comm | 0.017622 | 0.017622 | 0.017622 | 0.0 | 2.92 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.09 Other | | 0.0479 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240725 -515.76659 -515.76659 -587.07789 -27.905313 -14.283028 -1719.0453 -515.76659 0 1240800 -515.77556 -515.77556 -17.327192 -17.197317 -32.878061 -1.906197 -515.77556 0 1240900 -515.77579 -515.77579 -2.2790848 -1.6212261 1.7335735 -6.9496016 -515.77579 0 1241000 -515.7758 -515.7758 0.6620208 0.65177647 0.60957892 0.72470701 -515.7758 0 1241100 -515.7758 -515.7758 -0.034403767 -0.052449698 -0.16768286 0.11692126 -515.7758 0 1241161 -515.7758 -515.7758 0.0014831419 0.000927616 0.0029022154 0.00061959436 -515.7758 0 Loop time of 0.793424 on 1 procs for 436 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766591837 -515.77580084 -515.77580084 Force two-norm initial, final = 1.42426 1.81651e-05 Force max component initial, final = 1.35986 4.68041e-06 Final line search alpha, max atom move = 1 4.68041e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54224 | 0.54224 | 0.54224 | 0.0 | 68.34 Neigh | 0.16948 | 0.16948 | 0.16948 | 0.0 | 21.36 Comm | 0.035076 | 0.035076 | 0.035076 | 0.0 | 4.42 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.04603 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 138 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 : 1241161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241161 -515.871 -515.871 -487.58741 -80.045193 57.489498 -1440.2065 -515.871 0 1241200 -515.87696 -515.87696 -22.371126 -44.854982 -262.59374 240.33535 -515.87696 0 1241300 -515.87746 -515.87746 3.9702518 16.432201 9.9595618 -14.481007 -515.87746 0 1241400 -515.87747 -515.87747 0.23827538 0.11015692 0.45361467 0.15105455 -515.87747 0 1241500 -515.87747 -515.87747 1.0800191 1.3392974 1.018839 0.88192086 -515.87747 0 1241600 -515.87747 -515.87747 0.00045580563 0.00064176047 0.00043095924 0.0002946972 -515.87747 0 1241693 -515.87747 -515.87747 8.2285791e-06 -5.3752694e-05 -1.6659917e-05 9.5098348e-05 -515.87747 0 Loop time of 0.59963 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870996416 -515.877466788 -515.877466788 Force two-norm initial, final = 1.19715 8.91089e-08 Force max component initial, final = 1.13881 7.52073e-08 Final line search alpha, max atom move = 1 7.52073e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48849 | 0.48849 | 0.48849 | 0.0 | 81.47 Neigh | 0.040366 | 0.040366 | 0.040366 | 0.0 | 6.73 Comm | 0.018666 | 0.018666 | 0.018666 | 0.0 | 3.11 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.10 Other | | 0.05138 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241693 -515.94751 -515.94751 -404.90891 -231.5122 79.487201 -1062.7017 -515.94751 0 1241700 -515.94987 -515.94987 -75.289037 -94.538495 -86.651487 -44.677128 -515.94987 0 1241800 -515.95099 -515.95099 29.322176 23.940423 31.741684 32.284421 -515.95099 0 1241900 -515.951 -515.951 -2.9159915 -6.8402311 -4.8600472 2.9523038 -515.951 0 1242000 -515.95101 -515.95101 -0.11513171 0.26159263 1.2533593 -1.8603471 -515.95101 0 1242100 -515.95101 -515.95101 -0.099893699 -0.19741539 -0.24124154 0.13897584 -515.95101 0 1242200 -515.95101 -515.95101 -0.0020219902 -0.0020008035 -0.0013898578 -0.0026753092 -515.95101 0 1242300 -515.95101 -515.95101 -7.3216049e-05 0.00014797112 -6.1668228e-05 -0.00030595104 -515.95101 0 1242400 -515.95101 -515.95101 -2.8894904e-08 -1.8340998e-06 1.784354e-06 -3.6938898e-08 -515.95101 0 1242500 -515.95101 -515.95101 1.6340309e-09 8.1538652e-09 6.8585084e-10 -3.9376232e-09 -515.95101 0 1242511 -515.95101 -515.95101 -7.323827e-09 -1.1057918e-08 -3.0173398e-09 -7.8962233e-09 -515.95101 0 Loop time of 0.932394 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.94750964 -515.951005353 -515.951005353 Force two-norm initial, final = 0.903164 1.29968e-11 Force max component initial, final = 0.840025 8.73845e-12 Final line search alpha, max atom move = 1 8.73845e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75024 | 0.75024 | 0.75024 | 0.0 | 80.46 Neigh | 0.071764 | 0.071764 | 0.071764 | 0.0 | 7.70 Comm | 0.029372 | 0.029372 | 0.029372 | 0.0 | 3.15 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.10 Other | | 0.0799 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 156 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 : 1242511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242511 -515.98746 -515.98746 -232.00503 -307.58836 166.2424 -554.66912 -515.98746 0 1242600 -515.98838 -515.98838 26.408539 21.127214 18.938596 39.159808 -515.98838 0 1242700 -515.98839 -515.98839 0.68468707 0.4276197 0.2115428 1.4148987 -515.98839 0 1242800 -515.98839 -515.98839 0.033648759 0.036281392 0.0095889698 0.055075914 -515.98839 0 1242887 -515.98839 -515.98839 0.00025125596 0.00025080689 0.00025180162 0.00025115936 -515.98839 0 Loop time of 0.501911 on 1 procs for 376 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 = -515.987456437 -515.988387885 -515.988387885 Force two-norm initial, final = 0.53671 5.97457e-07 Force max component initial, final = 0.43833 1.98937e-07 Final line search alpha, max atom move = 1 1.98937e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42532 | 0.42532 | 0.42532 | 0.0 | 84.74 Neigh | 0.026189 | 0.026189 | 0.026189 | 0.0 | 5.22 Comm | 0.012894 | 0.012894 | 0.012894 | 0.0 | 2.57 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.08 Other | | 0.03704 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1242887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242887 -515.98689 -515.98689 -45.07781 -367.0429 247.01869 -15.209218 -515.98689 0 1242900 -515.98693 -515.98693 0.404823 -0.011224408 -0.14688521 1.3725786 -515.98693 0 1243000 -515.98693 -515.98693 -0.0059308767 -0.0056176555 -0.0079718733 -0.0042031013 -515.98693 0 1243100 -515.98693 -515.98693 8.677284e-05 0.00032791358 -7.0403378e-05 2.8083178e-06 -515.98693 0 1243200 -515.98693 -515.98693 -8.0567215e-07 -9.7181904e-06 3.6137752e-06 3.6873987e-06 -515.98693 0 1243219 -515.98693 -515.98693 -8.4273709e-07 -9.4822661e-07 -1.242931e-06 -3.370537e-07 -515.98693 0 Loop time of 0.337324 on 1 procs for 332 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.986891729 -515.986929962 -515.986929962 Force two-norm initial, final = 0.349789 1.50699e-09 Force max component initial, final = 0.290016 9.81931e-10 Final line search alpha, max atom move = 1 9.81931e-10 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29908 | 0.29908 | 0.29908 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087953 | 0.0087953 | 0.0087953 | 0.0 | 2.61 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.09 Other | | 0.02904 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1243219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243219 -515.95081 -515.95081 123.94402 -398.30797 302.93567 467.20435 -515.95081 0 1243300 -515.95154 -515.95154 7.9365448 5.789226 9.2983078 8.7221006 -515.95154 0 1243400 -515.95155 -515.95155 1.2436658 2.157062 1.1479849 0.42595038 -515.95155 0 1243500 -515.95155 -515.95155 0.074900711 -0.022163002 -0.095207198 0.34207233 -515.95155 0 1243573 -515.95155 -515.95155 -0.0012925543 -0.001612796 -0.0014738149 -0.00079105203 -515.95155 0 Loop time of 0.750791 on 1 procs for 354 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 = -515.950811761 -515.951545935 -515.951545935 Force two-norm initial, final = 0.555646 1.60313e-05 Force max component initial, final = 0.369149 3.33454e-06 Final line search alpha, max atom move = 1 3.33454e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57489 | 0.57489 | 0.57489 | 0.0 | 76.57 Neigh | 0.050018 | 0.050018 | 0.050018 | 0.0 | 6.66 Comm | 0.032894 | 0.032894 | 0.032894 | 0.0 | 4.38 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.05 Other | | 0.09257 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1243573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243573 -515.89021 -515.89021 255.78974 -389.70216 328.80968 828.26171 -515.89021 0 1243600 -515.89209 -515.89209 79.601155 54.608205 182.00781 2.1874517 -515.89209 0 1243700 -515.8923 -515.8923 3.2914126 0.88711684 5.9798415 3.0072794 -515.8923 0 1243800 -515.8923 -515.8923 0.12271209 0.6684722 1.4752514 -1.7755873 -515.8923 0 1243900 -515.8923 -515.8923 -0.019877146 -0.068514071 -0.059322473 0.068205105 -515.8923 0 1244000 -515.8923 -515.8923 2.0141701e-05 0.00038490145 -8.5807385e-05 -0.00023866896 -515.8923 0 1244058 -515.8923 -515.8923 -0.00031495582 -0.00022037782 -0.00042917676 -0.00029531289 -515.8923 0 Loop time of 1.02111 on 1 procs for 485 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 = -515.890211751 -515.892296768 -515.892296768 Force two-norm initial, final = 0.799407 4.61393e-07 Force max component initial, final = 0.654479 3.39139e-07 Final line search alpha, max atom move = 1 3.39139e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86892 | 0.86892 | 0.86892 | 0.0 | 85.10 Neigh | 0.063953 | 0.063953 | 0.063953 | 0.0 | 6.26 Comm | 0.031437 | 0.031437 | 0.031437 | 0.0 | 3.08 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.05 Other | | 0.05622 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244058 -515.95465 -515.95465 -319.15449 -62.127781 -3.971847 -891.36384 -515.95465 0 1244100 -515.95698 -515.95698 27.197626 42.255576 10.36261 28.974693 -515.95698 0 1244200 -515.9571 -515.9571 -0.95739234 -0.69060587 -0.88571112 -1.29586 -515.9571 0 1244300 -515.9571 -515.9571 0.041855361 -0.3037962 0.28151141 0.14785088 -515.9571 0 1244400 -515.9571 -515.9571 -0.0096659522 -0.0092177325 -0.013211744 -0.0065683802 -515.9571 0 1244500 -515.9571 -515.9571 8.1095302e-07 1.5569261e-07 8.9180067e-07 1.3853658e-06 -515.9571 0 1244538 -515.9571 -515.9571 -5.4272371e-06 -8.1132022e-06 7.9165148e-06 -1.6085024e-05 -515.9571 0 Loop time of 0.504337 on 1 procs for 480 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 = -515.954645963 -515.957099623 -515.957099623 Force two-norm initial, final = 0.742634 1.56073e-08 Force max component initial, final = 0.704452 1.27131e-08 Final line search alpha, max atom move = 1 1.27131e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40214 | 0.40214 | 0.40214 | 0.0 | 79.74 Neigh | 0.050918 | 0.050918 | 0.050918 | 0.0 | 10.10 Comm | 0.013545 | 0.013545 | 0.013545 | 0.0 | 2.69 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.08 Other | | 0.03724 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244538 -515.88915 -515.88915 311.82861 -375.37699 376.57018 934.29266 -515.88915 0 1244600 -515.89167 -515.89167 -5.9104235 6.3062243 -11.458232 -12.579263 -515.89167 0 1244700 -515.89173 -515.89173 1.4906492 6.9862659 0.50303151 -3.0173498 -515.89173 0 1244800 -515.89173 -515.89173 -0.29225334 -0.26651132 -0.78185147 0.17160277 -515.89173 0 1244900 -515.89173 -515.89173 0.059960328 1.1486549 0.73009677 -1.6988707 -515.89173 0 1245000 -515.89173 -515.89173 -0.0014636058 -0.018708643 0.013690183 0.00062764277 -515.89173 0 1245100 -515.89173 -515.89173 -1.1562531e-05 0.00032929327 -0.00028068299 -8.3297873e-05 -515.89173 0 1245200 -515.89173 -515.89173 2.5500735e-07 -8.883713e-07 1.0605041e-06 5.9288923e-07 -515.89173 0 1245248 -515.89173 -515.89173 1.400303e-09 1.1362299e-09 2.1288289e-08 -1.822361e-08 -515.89173 0 Loop time of 0.948305 on 1 procs for 710 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 = -515.889146378 -515.891726361 -515.891726361 Force two-norm initial, final = 0.884173 6.00433e-11 Force max component initial, final = 0.73823 1.68221e-11 Final line search alpha, max atom move = 1 1.68221e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81883 | 0.81883 | 0.81883 | 0.0 | 86.35 Neigh | 0.026923 | 0.026923 | 0.026923 | 0.0 | 2.84 Comm | 0.03752 | 0.03752 | 0.03752 | 0.0 | 3.96 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.08 Other | | 0.06411 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245248 -515.81866 -515.81866 367.79266 -290.04494 350.20681 1043.2161 -515.81866 0 1245300 -515.82165 -515.82165 4.8549224 -9.5188872 22.78109 1.3025649 -515.82165 0 1245400 -515.82177 -515.82177 -4.450332 -7.8616523 -2.9203799 -2.5689639 -515.82177 0 1245500 -515.82177 -515.82177 -0.073709116 -0.83099518 1.5955189 -0.98565104 -515.82177 0 1245600 -515.82177 -515.82177 -0.066435997 0.66380019 -0.44602491 -0.41708326 -515.82177 0 1245700 -515.82177 -515.82177 -0.002288299 -0.003024467 -0.012782509 0.0089420785 -515.82177 0 1245800 -515.82177 -515.82177 5.6828561e-05 0.00047693887 1.0730635e-05 -0.00031718382 -515.82177 0 1245900 -515.82177 -515.82177 3.228038e-06 -0.00010037879 4.680953e-05 6.3253374e-05 -515.82177 0 1245936 -515.82177 -515.82177 2.0497305e-06 -1.2525936e-05 8.037729e-06 1.0637398e-05 -515.82177 0 Loop time of 0.736167 on 1 procs for 688 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.81866385 -515.821769763 -515.821769763 Force two-norm initial, final = 0.938872 2.79741e-08 Force max component initial, final = 0.824452 9.90305e-09 Final line search alpha, max atom move = 1 9.90305e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61472 | 0.61472 | 0.61472 | 0.0 | 83.50 Neigh | 0.037369 | 0.037369 | 0.037369 | 0.0 | 5.08 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 2.91 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.06184 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1245936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245936 -515.75322 -515.75322 390.63119 -173.53559 308.78384 1036.6453 -515.75322 0 1246000 -515.7561 -515.7561 -13.171635 35.860093 -47.066741 -28.308258 -515.7561 0 1246100 -515.7562 -515.7562 0.10237629 2.6657177 -3.8126963 1.4541075 -515.7562 0 1246200 -515.7562 -515.7562 1.9312297 0.11987524 0.59499375 5.0788202 -515.7562 0 1246300 -515.75621 -515.75621 0.37221939 1.6003039 2.1192507 -2.6028965 -515.75621 0 1246400 -515.75621 -515.75621 0.041464981 0.036755167 0.032712385 0.054927392 -515.75621 0 1246500 -515.75621 -515.75621 0.024054245 0.045934 0.0075602459 0.01866849 -515.75621 0 1246600 -515.75621 -515.75621 0.00028248627 0.0015636226 0.0016881345 -0.0024042983 -515.75621 0 1246700 -515.75621 -515.75621 2.4480854e-05 1.8764593e-05 1.843468e-05 3.6243288e-05 -515.75621 0 1246783 -515.75621 -515.75621 -1.4675026e-08 -2.7124061e-09 -5.6815993e-08 1.5503322e-08 -515.75621 0 Loop time of 1.05177 on 1 procs for 847 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 = -515.753218836 -515.756206096 -515.756206096 Force two-norm initial, final = 0.904787 5.73844e-11 Force max component initial, final = 0.819446 4.49211e-11 Final line search alpha, max atom move = 1 4.49211e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87607 | 0.87607 | 0.87607 | 0.0 | 83.30 Neigh | 0.057135 | 0.057135 | 0.057135 | 0.0 | 5.43 Comm | 0.038881 | 0.038881 | 0.038881 | 0.0 | 3.70 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.08 Other | | 0.07864 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246783 -515.6992 -515.6992 377.2763 -62.735202 255.52689 939.03723 -515.6992 0 1246800 -515.7012 -515.7012 67.668787 78.176075 -90.27594 215.10623 -515.7012 0 1246900 -515.70158 -515.70158 -2.956314 -3.8361204 -2.1021765 -2.9306451 -515.70158 0 1247000 -515.70158 -515.70158 -0.91248527 -0.097225281 -0.68478843 -1.9554421 -515.70158 0 1247100 -515.70158 -515.70158 0.042717307 0.02856958 0.077158615 0.022423725 -515.70158 0 1247134 -515.70158 -515.70158 0.0078215969 0.013105732 0.012831527 -0.0024724681 -515.70158 0 Loop time of 0.426458 on 1 procs for 351 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699197878 -515.701580105 -515.701580105 Force two-norm initial, final = 0.804897 2.04783e-05 Force max component initial, final = 0.742472 1.03653e-05 Final line search alpha, max atom move = 1 1.03653e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33847 | 0.33847 | 0.33847 | 0.0 | 79.37 Neigh | 0.038008 | 0.038008 | 0.038008 | 0.0 | 8.91 Comm | 0.013539 | 0.013539 | 0.013539 | 0.0 | 3.17 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.09 Other | | 0.03596 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1247134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247134 -515.65852 -515.65852 286.21361 -74.273158 180.64838 752.2656 -515.65852 0 1247200 -515.65996 -515.65996 -6.5554918 -9.9354205 -0.90684979 -8.8242049 -515.65996 0 1247300 -515.65999 -515.65999 0.23340642 -1.2434004 2.0340897 -0.09047003 -515.65999 0 1247400 -515.65999 -515.65999 0.0043626367 0.14928578 -0.053578298 -0.082619568 -515.65999 0 1247500 -515.65999 -515.65999 0.063234227 0.092430127 0.023210566 0.07406199 -515.65999 0 1247600 -515.65999 -515.65999 0.00024341996 0.009693444 -0.018923811 0.0099606266 -515.65999 0 1247700 -515.65999 -515.65999 -2.565703e-06 5.7885461e-05 2.0942191e-05 -8.6524761e-05 -515.65999 0 1247800 -515.65999 -515.65999 -6.4345418e-08 4.8188788e-07 -7.329336e-07 5.800947e-08 -515.65999 0 1247900 -515.65999 -515.65999 -1.2507859e-09 1.6732478e-09 -3.9205641e-09 -1.5050414e-09 -515.65999 0 1247907 -515.65999 -515.65999 1.0038977e-08 9.7609924e-10 1.0500236e-08 1.8640597e-08 -515.65999 0 Loop time of 0.847706 on 1 procs for 773 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.658518763 -515.659990369 -515.659990369 Force two-norm initial, final = 0.639559 2.3286e-11 Force max component initial, final = 0.594939 1.47417e-11 Final line search alpha, max atom move = 1 1.47417e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72766 | 0.72766 | 0.72766 | 0.0 | 85.84 Neigh | 0.024978 | 0.024978 | 0.024978 | 0.0 | 2.95 Comm | 0.023242 | 0.023242 | 0.023242 | 0.0 | 2.74 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.07084 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1247907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247907 -515.63226 -515.63226 231.65413 6.9125572 124.27915 563.77069 -515.63226 0 1248000 -515.63302 -515.63302 0.30934283 6.2949765 6.0331824 -11.40013 -515.63302 0 1248100 -515.63303 -515.63303 1.516723 -0.89321645 3.7678827 1.6755028 -515.63303 0 1248200 -515.63303 -515.63303 0.38722216 0.52801741 0.13588397 0.49776511 -515.63303 0 1248300 -515.63303 -515.63303 -0.074953386 -0.1446647 -0.075595567 -0.0045998884 -515.63303 0 1248400 -515.63303 -515.63303 -0.00033473115 -0.0018085009 -0.0013616755 0.0021659829 -515.63303 0 1248455 -515.63303 -515.63303 3.8756789e-05 4.781514e-05 1.1723221e-05 5.6732006e-05 -515.63303 0 Loop time of 0.610035 on 1 procs for 548 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.63225983 -515.633026823 -515.633026823 Force two-norm initial, final = 0.472892 6.41754e-08 Force max component initial, final = 0.445949 4.48751e-08 Final line search alpha, max atom move = 1 4.48751e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50974 | 0.50974 | 0.50974 | 0.0 | 83.56 Neigh | 0.030162 | 0.030162 | 0.030162 | 0.0 | 4.94 Comm | 0.017757 | 0.017757 | 0.017757 | 0.0 | 2.91 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.09 Other | | 0.05167 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1248455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248455 -515.61949 -515.61949 113.79215 -48.989338 62.632161 327.73364 -515.61949 0 1248500 -515.61969 -515.61969 0.67143006 -1.6358568 1.9260478 1.7240992 -515.61969 0 1248600 -515.6197 -515.6197 0.2714575 0.26470439 3.0601999 -2.5105318 -515.6197 0 1248700 -515.6197 -515.6197 2.2539515 1.4080404 2.6081398 2.7456742 -515.6197 0 1248800 -515.6197 -515.6197 -1.0782204 -1.9673737 -0.97934014 -0.28794731 -515.6197 0 1248900 -515.6197 -515.6197 0.046596092 0.057065344 -0.021811689 0.10453462 -515.6197 0 1249000 -515.6197 -515.6197 0.00042984635 0.00046248912 0.00037846493 0.00044858499 -515.6197 0 1249013 -515.6197 -515.6197 -2.2911682e-05 1.7309072e-05 -9.3258581e-05 7.2144632e-06 -515.6197 0 Loop time of 0.620767 on 1 procs for 558 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 = -515.619491737 -515.619702352 -515.619702352 Force two-norm initial, final = 0.272888 2.70937e-07 Force max component initial, final = 0.25928 7.37856e-08 Final line search alpha, max atom move = 1 7.37856e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53271 | 0.53271 | 0.53271 | 0.0 | 85.81 Neigh | 0.018042 | 0.018042 | 0.018042 | 0.0 | 2.91 Comm | 0.016877 | 0.016877 | 0.016877 | 0.0 | 2.72 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.05242 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1249013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249013 -515.61947 -515.61947 47.530649 31.1301 4.260438 107.20141 -515.61947 0 1249100 -515.61949 -515.61949 0.53477192 0.78490032 0.2023674 0.61704804 -515.61949 0 1249200 -515.61949 -515.61949 0.015787196 0.036897676 0.000512699 0.0099512127 -515.61949 0 1249300 -515.61949 -515.61949 0.00017868285 0.00023536674 0.00040123798 -0.00010055618 -515.61949 0 1249349 -515.61949 -515.61949 -2.76268e-05 -0.00018016299 0.00018618152 -8.8898937e-05 -515.61949 0 Loop time of 0.373627 on 1 procs for 336 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619471624 -515.619485161 -515.619485161 Force two-norm initial, final = 0.088949 2.23931e-07 Force max component initial, final = 0.0848169 1.47311e-07 Final line search alpha, max atom move = 1 1.47311e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32612 | 0.32612 | 0.32612 | 0.0 | 87.28 Neigh | 0.0037003 | 0.0037003 | 0.0037003 | 0.0 | 0.99 Comm | 0.010172 | 0.010172 | 0.010172 | 0.0 | 2.72 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.09 Other | | 0.03322 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249349 -515.63218 -515.63218 -26.751217 95.262875 -55.802939 -119.71359 -515.63218 0 1249400 -515.6323 -515.6323 0.97556782 0.21999992 3.3073641 -0.60066057 -515.6323 0 1249500 -515.6323 -515.6323 0.041564543 -0.61912181 1.1989073 -0.4550919 -515.6323 0 1249600 -515.6323 -515.6323 1.148003e-05 0.00064177914 -0.00037543925 -0.0002318998 -515.6323 0 1249700 -515.6323 -515.6323 -6.527521e-08 -3.685708e-06 -2.5810554e-06 6.0709377e-06 -515.6323 0 1249800 -515.6323 -515.6323 -5.1871535e-08 -1.6058955e-07 -6.4718084e-08 6.9693028e-08 -515.6323 0 1249848 -515.6323 -515.6323 -5.2626845e-08 -5.4258069e-08 -4.5088375e-08 -5.8534092e-08 -515.6323 0 Loop time of 0.569698 on 1 procs for 499 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.632181622 -515.632304407 -515.632304407 Force two-norm initial, final = 0.141559 7.27319e-11 Force max component initial, final = 0.0947193 4.63138e-11 Final line search alpha, max atom move = 1 4.63138e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49327 | 0.49327 | 0.49327 | 0.0 | 86.59 Neigh | 0.0065815 | 0.0065815 | 0.0065815 | 0.0 | 1.16 Comm | 0.015887 | 0.015887 | 0.015887 | 0.0 | 2.79 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.10 Other | | 0.05326 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1249848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249848 -515.65878 -515.65878 -136.97059 20.417082 -108.56569 -322.76315 -515.65878 0 1249900 -515.65934 -515.65934 -6.1699175 -3.4021079 1.6738798 -16.781524 -515.65934 0 1250000 -515.65935 -515.65935 0.44012661 0.60886806 0.072717824 0.63879394 -515.65935 0 1250100 -515.65935 -515.65935 0.0062206693 -0.065886451 0.016469009 0.06807945 -515.65935 0 1250200 -515.65935 -515.65935 8.1745087e-05 0.0004103958 0.00090072146 -0.001065882 -515.65935 0 1250300 -515.65935 -515.65935 9.2865413e-07 1.6024807e-06 3.4982204e-07 8.3365969e-07 -515.65935 0 1250394 -515.65935 -515.65935 -9.7218745e-10 -3.667229e-09 -1.2751514e-10 8.781818e-10 -515.65935 0 Loop time of 0.594099 on 1 procs for 546 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 = -515.658776734 -515.659347962 -515.659347962 Force two-norm initial, final = 0.294746 5.58486e-12 Force max component initial, final = 0.255368 2.90114e-12 Final line search alpha, max atom move = 1 2.90114e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51001 | 0.51001 | 0.51001 | 0.0 | 85.85 Neigh | 0.017824 | 0.017824 | 0.017824 | 0.0 | 3.00 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 2.72 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.04941 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1250394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250394 -515.69882 -515.69882 -197.13039 117.25016 -163.58648 -545.05486 -515.69882 0 1250400 -515.69967 -515.69967 -14.366087 -1.6085464 -57.735991 16.246275 -515.69967 0 1250500 -515.70003 -515.70003 -12.305803 -9.2364283 -14.84755 -12.83343 -515.70003 0 1250600 -515.70003 -515.70003 -0.10642414 0.038963233 -0.28847047 -0.069765186 -515.70003 0 1250700 -515.70003 -515.70003 -0.11202876 -0.11158647 -0.1726242 -0.05187563 -515.70003 0 1250800 -515.70003 -515.70003 0.081722783 0.0097971492 -0.14758157 0.38295277 -515.70003 0 1250900 -515.70003 -515.70003 0.0032615711 0.00045569164 0.0026594891 0.0066695326 -515.70003 0 1251000 -515.70003 -515.70003 0.0019874931 0.0020862663 0.0022754766 0.0016007363 -515.70003 0 1251100 -515.70003 -515.70003 -0.00032014356 -0.0003279252 -0.00031946737 -0.0003130381 -515.70003 0 1251200 -515.70003 -515.70003 -1.4124054e-09 3.8912618e-07 -9.4053371e-08 -2.9931002e-07 -515.70003 0 1251244 -515.70003 -515.70003 9.6563255e-09 1.0169548e-08 8.6028617e-09 1.0196567e-08 -515.70003 0 Loop time of 1.0163 on 1 procs for 850 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 = -515.698816176 -515.700028661 -515.700028661 Force two-norm initial, final = 0.488374 1.66038e-11 Force max component initial, final = 0.431195 8.06675e-12 Final line search alpha, max atom move = 1 8.06675e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86992 | 0.86992 | 0.86992 | 0.0 | 85.60 Neigh | 0.019612 | 0.019612 | 0.019612 | 0.0 | 1.93 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 2.58 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.09 Other | | 0.0994 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1251244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251244 -515.75065 -515.75065 -310.56777 62.724938 -236.71912 -757.70913 -515.75065 0 1251300 -515.75271 -515.75271 -17.058442 -33.864162 -8.2295952 -9.0815677 -515.75271 0 1251400 -515.75277 -515.75277 4.8519441 8.7887762 4.181696 1.5853602 -515.75277 0 1251500 -515.75277 -515.75277 -0.72742717 -0.28866436 -1.0309169 -0.86270025 -515.75277 0 1251600 -515.75277 -515.75277 -0.021870509 0.040121021 0.11940408 -0.22513663 -515.75277 0 1251700 -515.75277 -515.75277 -0.024442002 -0.029367416 -0.010006154 -0.033952435 -515.75277 0 1251800 -515.75277 -515.75277 -1.3667369e-06 3.2786481e-06 3.5267877e-05 -4.2646736e-05 -515.75277 0 1251900 -515.75277 -515.75277 -5.7087201e-07 -7.8321181e-07 -5.2507844e-08 -8.7689638e-07 -515.75277 0 1252000 -515.75277 -515.75277 -2.6003211e-07 -3.4521e-07 -3.8674333e-07 -4.8142987e-08 -515.75277 0 1252036 -515.75277 -515.75277 4.8478011e-08 1.4924501e-07 -1.4215214e-09 -2.3894538e-09 -515.75277 0 Loop time of 0.834636 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.750645236 -515.752768499 -515.752768499 Force two-norm initial, final = 0.664769 1.18226e-10 Force max component initial, final = 0.599334 1.18018e-10 Final line search alpha, max atom move = 1 1.18018e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71179 | 0.71179 | 0.71179 | 0.0 | 85.28 Neigh | 0.02679 | 0.02679 | 0.02679 | 0.0 | 3.21 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 2.83 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.10 Other | | 0.0714 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1252036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252036 -515.81142 -515.81142 -292.64477 188.99908 -271.24109 -795.69231 -515.81142 0 1252100 -515.81382 -515.81382 5.7588049 16.661508 -10.14207 10.756977 -515.81382 0 1252200 -515.81386 -515.81386 -0.18766236 -0.01574032 -0.44700189 -0.10024488 -515.81386 0 1252300 -515.81386 -515.81386 0.065102906 0.093461596 0.10904905 -0.0072019316 -515.81386 0 1252400 -515.81386 -515.81386 -0.0040436566 -0.023354537 -0.024251441 0.035475008 -515.81386 0 1252500 -515.81386 -515.81386 0.0025363067 -5.4030491e-05 0.0074783551 0.00018459555 -515.81386 0 1252554 -515.81386 -515.81386 0.0011715913 0.0011727599 7.9004036e-05 0.0022630099 -515.81386 0 Loop time of 0.577109 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.811424984 -515.813861187 -515.813861187 Force two-norm initial, final = 0.718793 2.78167e-06 Force max component initial, final = 0.629235 1.78968e-06 Final line search alpha, max atom move = 1 1.78968e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48383 | 0.48383 | 0.48383 | 0.0 | 83.84 Neigh | 0.024998 | 0.024998 | 0.024998 | 0.0 | 4.33 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 2.93 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.10 Other | | 0.05072 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1252554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252554 -515.87395 -515.87395 -252.7869 292.13801 -298.90927 -751.58945 -515.87395 0 1252600 -515.87616 -515.87616 13.96245 26.012558 1.2563069 14.618486 -515.87616 0 1252700 -515.87625 -515.87625 -4.0326721 -2.7829524 -1.9564411 -7.3586227 -515.87625 0 1252800 -515.87625 -515.87625 -3.8512429 -6.2220447 -2.4459287 -2.8857553 -515.87625 0 1252900 -515.87625 -515.87625 -0.13856745 -0.98470954 -0.0049651315 0.57397233 -515.87625 0 1253000 -515.87625 -515.87625 -0.0065828734 -0.0061072711 -0.0073762795 -0.0062650697 -515.87625 0 1253100 -515.87625 -515.87625 -0.00034707322 -0.00064001974 -0.0009171117 0.00051591178 -515.87625 0 1253200 -515.87625 -515.87625 -8.1147693e-06 3.3645321e-05 7.6981278e-06 -6.5687757e-05 -515.87625 0 1253275 -515.87625 -515.87625 -8.1182127e-07 1.6987148e-06 -3.9826659e-06 -1.5151278e-07 -515.87625 0 Loop time of 0.883557 on 1 procs for 721 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 = -515.873949285 -515.876251347 -515.876251347 Force two-norm initial, final = 0.715857 3.5453e-09 Force max component initial, final = 0.59423 3.14853e-09 Final line search alpha, max atom move = 1 3.14853e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75578 | 0.75578 | 0.75578 | 0.0 | 85.54 Neigh | 0.036463 | 0.036463 | 0.036463 | 0.0 | 4.13 Comm | 0.022799 | 0.022799 | 0.022799 | 0.0 | 2.58 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.09 Other | | 0.06758 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1253275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253275 -515.92924 -515.92924 -197.0716 359.50741 -315.79462 -634.9276 -515.92924 0 1253300 -515.93084 -515.93084 19.514397 -4.4189888 49.559497 13.402681 -515.93084 0 1253400 -515.931 -515.931 -38.380646 -48.688888 -27.481539 -38.971511 -515.931 0 1253500 -515.93101 -515.93101 0.52014708 0.55188229 -1.0890292 2.0975882 -515.93101 0 1253600 -515.93101 -515.93101 -0.80897242 -0.12446121 -1.7968272 -0.50562888 -515.93101 0 1253690 -515.93101 -515.93101 -0.012643362 -0.016719726 -0.010059927 -0.011150432 -515.93101 0 Loop time of 0.538626 on 1 procs for 415 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 = -515.929237277 -515.931007513 -515.931007513 Force two-norm initial, final = 0.657266 1.95624e-05 Force max component initial, final = 0.501899 1.32118e-05 Final line search alpha, max atom move = 1 1.32118e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4385 | 0.4385 | 0.4385 | 0.0 | 81.41 Neigh | 0.042706 | 0.042706 | 0.042706 | 0.0 | 7.93 Comm | 0.014428 | 0.014428 | 0.014428 | 0.0 | 2.68 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.08 Other | | 0.04246 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1253690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253690 -515.96846 -515.96846 -148.28247 373.98098 -320.0588 -498.7696 -515.96846 0 1253700 -515.96914 -515.96914 -284.66916 -377.09756 -372.34376 -104.56615 -515.96914 0 1253800 -515.96939 -515.96939 1.9049375 -7.3132067 17.830434 -4.8024146 -515.96939 0 1253900 -515.9694 -515.9694 1.2105753 0.6449735 1.8630491 1.1237034 -515.9694 0 1254000 -515.9694 -515.9694 0.40449736 0.34519206 0.50527107 0.36302896 -515.9694 0 1254100 -515.9694 -515.9694 0.16145477 0.10719871 0.035127413 0.34203818 -515.9694 0 1254200 -515.9694 -515.9694 0.0021020421 0.0011480717 0.002376229 0.0027818256 -515.9694 0 1254300 -515.9694 -515.9694 3.954055e-05 6.1915803e-05 9.4483542e-06 4.7257492e-05 -515.9694 0 1254400 -515.9694 -515.9694 8.4603178e-08 -6.3129941e-06 -6.4146632e-06 1.2981467e-05 -515.9694 0 1254485 -515.9694 -515.9694 2.6942977e-08 3.3737728e-08 1.9251171e-08 2.7840032e-08 -515.9694 0 Loop time of 0.894708 on 1 procs for 795 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 = -515.968456559 -515.969401143 -515.969401143 Force two-norm initial, final = 0.569691 6.83858e-11 Force max component initial, final = 0.394204 2.66557e-11 Final line search alpha, max atom move = 1 2.66557e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7433 | 0.7433 | 0.7433 | 0.0 | 83.08 Neigh | 0.051075 | 0.051075 | 0.051075 | 0.0 | 5.71 Comm | 0.025035 | 0.025035 | 0.025035 | 0.0 | 2.80 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.09 Other | | 0.07428 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1254485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254485 -515.98098 -515.98098 -19.297897 379.67094 -296.20626 -141.35837 -515.98098 0 1254500 -515.98107 -515.98107 20.279844 17.75291 52.328112 -9.241491 -515.98107 0 1254600 -515.98109 -515.98109 -0.030153156 -0.67596086 0.27992564 0.30557575 -515.98109 0 1254700 -515.98109 -515.98109 0.00015989164 0.012027491 0.12859507 -0.14014289 -515.98109 0 1254791 -515.98109 -515.98109 -0.0028442535 -0.0012398003 0.0007087961 -0.0080017564 -515.98109 0 Loop time of 0.321035 on 1 procs for 306 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.980981915 -515.981085612 -515.981085612 Force two-norm initial, final = 0.397901 6.52879e-06 Force max component initial, final = 0.300039 6.32371e-06 Final line search alpha, max atom move = 1 6.32371e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27659 | 0.27659 | 0.27659 | 0.0 | 86.16 Neigh | 0.0071845 | 0.0071845 | 0.0071845 | 0.0 | 2.24 Comm | 0.0090292 | 0.0090292 | 0.0090292 | 0.0 | 2.81 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.10 Other | | 0.02785 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1254791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254791 -515.95714 -515.95714 112.95078 321.97536 -247.46248 264.33947 -515.95714 0 1254800 -515.95745 -515.95745 -119.45949 -224.74402 4.8230273 -138.45748 -515.95745 0 1254900 -515.95751 -515.95751 0.015656897 0.22527881 0.0045116877 -0.1828198 -515.95751 0 1255000 -515.95751 -515.95751 0.013549325 0.054230644 -0.13397412 0.12039145 -515.95751 0 1255100 -515.95751 -515.95751 0.022318021 0.014068506 0.024884117 0.02800144 -515.95751 0 1255140 -515.95751 -515.95751 -5.4845927e-05 0.00022887778 0.0037386726 -0.0041320882 -515.95751 0 Loop time of 0.560308 on 1 procs for 349 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 = -515.957144691 -515.957514914 -515.957514914 Force two-norm initial, final = 0.39456 4.48735e-06 Force max component initial, final = 0.25444 3.26534e-06 Final line search alpha, max atom move = 1 3.26534e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46205 | 0.46205 | 0.46205 | 0.0 | 82.46 Neigh | 0.011829 | 0.011829 | 0.011829 | 0.0 | 2.11 Comm | 0.026182 | 0.026182 | 0.026182 | 0.0 | 4.67 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.07 Other | | 0.05977 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1255140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255140 -515.89505 -515.89505 274.99574 252.40009 -180.39534 752.98247 -515.89505 0 1255200 -515.89731 -515.89731 -14.77559 -3.8283569 -21.274779 -19.223635 -515.89731 0 1255300 -515.89736 -515.89736 -0.31324759 -2.6824866 0.48592407 1.2568198 -515.89736 0 1255400 -515.89736 -515.89736 -0.098967704 -0.08856237 -0.056140808 -0.15219993 -515.89736 0 1255480 -515.89736 -515.89736 0.018728947 -0.0060975216 0.040781908 0.021502455 -515.89736 0 Loop time of 0.50852 on 1 procs for 340 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 = -515.895052207 -515.897356464 -515.897356464 Force two-norm initial, final = 0.68541 3.7173e-05 Force max component initial, final = 0.595086 3.22394e-05 Final line search alpha, max atom move = 1 3.22394e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38298 | 0.38298 | 0.38298 | 0.0 | 75.31 Neigh | 0.038313 | 0.038313 | 0.038313 | 0.0 | 7.53 Comm | 0.028744 | 0.028744 | 0.028744 | 0.0 | 5.65 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.07 Other | | 0.05808 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1255480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255480 -515.80191 -515.80191 419.12045 171.94028 -99.45568 1184.8768 -515.80191 0 1255500 -515.8066 -515.8066 40.64165 6.6063241 52.652079 62.666546 -515.8066 0 1255600 -515.80724 -515.80724 1.4481978 -10.124122 22.358381 -7.8896651 -515.80724 0 1255700 -515.80725 -515.80725 -4.5443403 -3.2127704 -2.1677223 -8.2525281 -515.80725 0 1255800 -515.80725 -515.80725 -0.042606943 -0.084659518 -0.075446483 0.032285172 -515.80725 0 1255900 -515.80725 -515.80725 -0.03613493 -0.014960978 -0.058944897 -0.034498915 -515.80725 0 1255981 -515.80725 -515.80725 1.7642956e-06 -3.4695496e-05 1.1957638e-05 2.8030745e-05 -515.80725 0 Loop time of 0.57697 on 1 procs for 501 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.801912715 -515.807248576 -515.807248576 Force two-norm initial, final = 1.0161 8.07354e-08 Force max component initial, final = 0.9366 2.74354e-08 Final line search alpha, max atom move = 1 2.74354e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47184 | 0.47184 | 0.47184 | 0.0 | 81.78 Neigh | 0.04001 | 0.04001 | 0.04001 | 0.0 | 6.93 Comm | 0.017158 | 0.017158 | 0.017158 | 0.0 | 2.97 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.04732 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255981 -515.68859 -515.68859 494.95642 12.234491 -78.794846 1551.4296 -515.68859 0 1256000 -515.69584 -515.69584 5.5875176 65.283734 -44.558694 -3.9624868 -515.69584 0 1256100 -515.69689 -515.69689 -15.340258 -8.5514952 -15.980001 -21.489279 -515.69689 0 1256200 -515.6969 -515.6969 9.2512592 6.860589 9.182052 11.711137 -515.6969 0 1256300 -515.6969 -515.6969 -0.77541682 -1.0004519 0.37520648 -1.7010051 -515.6969 0 1256400 -515.6969 -515.6969 -0.017926758 -0.019738907 -0.010378268 -0.023663098 -515.6969 0 1256500 -515.6969 -515.6969 -4.4593072e-05 -9.0792943e-05 -6.8389126e-05 2.5402853e-05 -515.6969 0 1256600 -515.6969 -515.6969 -1.2960625e-07 -2.4990412e-07 -9.0975794e-08 -4.7938825e-08 -515.6969 0 1256643 -515.6969 -515.6969 6.7003627e-08 5.8869315e-08 8.7040309e-08 5.5101257e-08 -515.6969 0 Loop time of 0.834446 on 1 procs for 662 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 = -515.688587114 -515.696904236 -515.696904236 Force two-norm initial, final = 1.30737 9.4989e-11 Force max component initial, final = 1.22672 6.88485e-11 Final line search alpha, max atom move = 1 6.88485e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70003 | 0.70003 | 0.70003 | 0.0 | 83.89 Neigh | 0.047783 | 0.047783 | 0.047783 | 0.0 | 5.73 Comm | 0.022445 | 0.022445 | 0.022445 | 0.0 | 2.69 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.09 Other | | 0.06333 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1256643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256643 -515.56683 -515.56683 584.63159 -41.728093 -3.0697867 1798.6927 -515.56683 0 1256700 -515.57708 -515.57708 -165.66084 -277.57344 -56.177892 -163.2312 -515.57708 0 1256800 -515.57741 -515.57741 -4.7611381 -17.326098 2.1566375 0.88604608 -515.57741 0 1256900 -515.57741 -515.57741 -0.015251619 0.94667595 -0.64930725 -0.34312356 -515.57741 0 1257000 -515.57741 -515.57741 -0.011579107 0.050092616 0.010676901 -0.095506839 -515.57741 0 1257100 -515.57741 -515.57741 3.0428405e-05 8.3140135e-05 -3.094037e-05 3.9085449e-05 -515.57741 0 1257166 -515.57741 -515.57741 1.1771343e-06 -0.00010702403 -2.1887664e-05 0.0001324431 -515.57741 0 Loop time of 0.632572 on 1 procs for 523 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 = -515.56683085 -515.577412129 -515.577412129 Force two-norm initial, final = 1.50856 1.36672e-07 Force max component initial, final = 1.42276 1.04748e-07 Final line search alpha, max atom move = 1 1.04748e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51173 | 0.51173 | 0.51173 | 0.0 | 80.90 Neigh | 0.050505 | 0.050505 | 0.050505 | 0.0 | 7.98 Comm | 0.018756 | 0.018756 | 0.018756 | 0.0 | 2.97 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.09 Other | | 0.0509 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1257166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257166 -515.44825 -515.44825 613.11073 -63.070371 50.039409 1852.3631 -515.44825 0 1257200 -515.45816 -515.45816 98.623413 95.826469 203.3802 -3.3364295 -515.45816 0 1257300 -515.45884 -515.45884 -0.93208479 0.10503333 -1.6077401 -1.2935476 -515.45884 0 1257400 -515.45884 -515.45884 -0.45226201 -0.43317949 -0.47103337 -0.45257316 -515.45884 0 1257500 -515.45884 -515.45884 0.51378765 0.32362514 0.78844875 0.42928906 -515.45884 0 1257600 -515.45884 -515.45884 0.0004434496 0.0031088314 -0.0030949612 0.0013164787 -515.45884 0 1257700 -515.45884 -515.45884 2.471329e-06 1.9943348e-05 1.5435706e-05 -2.7965067e-05 -515.45884 0 1257711 -515.45884 -515.45884 -1.5616244e-05 5.0621022e-05 -6.8037231e-05 -2.9432524e-05 -515.45884 0 Loop time of 0.598178 on 1 procs for 545 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.448245862 -515.458841643 -515.458841643 Force two-norm initial, final = 1.55301 7.20054e-08 Force max component initial, final = 1.46588 5.38634e-08 Final line search alpha, max atom move = 1 5.38634e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5001 | 0.5001 | 0.5001 | 0.0 | 83.60 Neigh | 0.028522 | 0.028522 | 0.028522 | 0.0 | 4.77 Comm | 0.017458 | 0.017458 | 0.017458 | 0.0 | 2.92 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.10 Other | | 0.05139 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1257711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257711 -515.33778 -515.33778 583.52692 -60.204055 26.245054 1784.5398 -515.33778 0 1257800 -515.34742 -515.34742 3.9334385 -56.489558 102.29184 -34.001962 -515.34742 0 1257900 -515.34752 -515.34752 -2.9348898 -3.9534376 2.8416342 -7.6928661 -515.34752 0 1258000 -515.34752 -515.34752 0.16161182 0.13674812 0.25382358 0.094263757 -515.34752 0 1258100 -515.34752 -515.34752 0.49763428 -0.35744311 1.611261 0.23908489 -515.34752 0 1258200 -515.34752 -515.34752 0.089409187 0.080257928 0.12418064 0.063788986 -515.34752 0 1258300 -515.34752 -515.34752 0.10364833 0.018211256 0.23619464 0.056539084 -515.34752 0 1258400 -515.34752 -515.34752 0.28555318 0.064622991 0.30351669 0.48851986 -515.34752 0 1258500 -515.34752 -515.34752 -0.04443662 -0.05465861 -0.037597772 -0.041053478 -515.34752 0 1258586 -515.34752 -515.34752 -0.0025326448 -0.00087672439 -0.0032148261 -0.003506384 -515.34752 0 Loop time of 0.97408 on 1 procs for 875 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 = -515.337780969 -515.347520634 -515.347520634 Force two-norm initial, final = 1.49487 5.66098e-06 Force max component initial, final = 1.41283 2.7758e-06 Final line search alpha, max atom move = 1 2.7758e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83445 | 0.83445 | 0.83445 | 0.0 | 85.67 Neigh | 0.035938 | 0.035938 | 0.035938 | 0.0 | 3.69 Comm | 0.026067 | 0.026067 | 0.026067 | 0.0 | 2.68 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.09 Other | | 0.07659 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258586 -515.23893 -515.23893 488.86202 -161.5131 7.3091183 1620.79 -515.23893 0 1258600 -515.2459 -515.2459 -52.344959 -38.925479 -97.263389 -20.84601 -515.2459 0 1258700 -515.24681 -515.24681 35.190372 24.536592 59.165586 21.868938 -515.24681 0 1258800 -515.24685 -515.24685 -6.7282317 -4.0567637 -6.2950086 -9.8329226 -515.24685 0 1258900 -515.24685 -515.24685 0.0032386642 -0.018488209 0.045177267 -0.016973065 -515.24685 0 1259000 -515.24685 -515.24685 -0.00049456716 -0.00036542799 -0.00065522988 -0.00046304362 -515.24685 0 1259100 -515.24685 -515.24685 3.8731198e-06 3.4684547e-06 4.0054911e-06 4.1454137e-06 -515.24685 0 1259200 -515.24685 -515.24685 -1.3253325e-08 -6.1489787e-08 -1.6832325e-08 3.8562136e-08 -515.24685 0 1259217 -515.24685 -515.24685 2.4578766e-09 3.4914266e-09 1.2047192e-08 -8.1649891e-09 -515.24685 0 Loop time of 0.656371 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.238929857 -515.246846527 -515.246846527 Force two-norm initial, final = 1.36157 1.3151e-11 Force max component initial, final = 1.28375 9.5454e-12 Final line search alpha, max atom move = 1 9.5454e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54056 | 0.54056 | 0.54056 | 0.0 | 82.36 Neigh | 0.042321 | 0.042321 | 0.042321 | 0.0 | 6.45 Comm | 0.019447 | 0.019447 | 0.019447 | 0.0 | 2.96 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.05327 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1259217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259217 -515.15163 -515.15163 441.70204 -142.38839 19.266943 1448.2276 -515.15163 0 1259300 -515.1578 -515.1578 -93.057258 -70.253863 43.698242 -252.61615 -515.1578 0 1259400 -515.15792 -515.15792 7.149424 4.4127136 6.6135026 10.422056 -515.15792 0 1259500 -515.15792 -515.15792 -0.32529459 0.15166743 -1.062878 -0.064673191 -515.15792 0 1259600 -515.15792 -515.15792 0.075433437 -0.047999367 -0.10116326 0.37546294 -515.15792 0 1259700 -515.15792 -515.15792 4.927025e-06 -0.00013610631 -8.9992042e-05 0.00024087943 -515.15792 0 1259741 -515.15792 -515.15792 5.8949782e-06 3.9696872e-05 2.1597757e-05 -4.3609695e-05 -515.15792 0 Loop time of 0.551791 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.151633847 -515.15791874 -515.15791874 Force two-norm initial, final = 1.21554 5.99397e-08 Force max component initial, final = 1.14751 3.45517e-08 Final line search alpha, max atom move = 1 3.45517e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44752 | 0.44752 | 0.44752 | 0.0 | 81.10 Neigh | 0.043274 | 0.043274 | 0.043274 | 0.0 | 7.84 Comm | 0.016662 | 0.016662 | 0.016662 | 0.0 | 3.02 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.10 Other | | 0.04364 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1259741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259741 -515.07769 -515.07769 389.48997 -103.50361 27.480675 1244.4929 -515.07769 0 1259800 -515.08225 -515.08225 -37.836496 28.263769 -146.47406 4.7008078 -515.08225 0 1259900 -515.08234 -515.08234 0.63817034 1.2654924 0.083586256 0.56543237 -515.08234 0 1260000 -515.08234 -515.08234 0.63335382 0.29527377 0.54472508 1.0600626 -515.08234 0 1260100 -515.08234 -515.08234 0.0067867147 -0.062788067 0.017161106 0.065987105 -515.08234 0 1260200 -515.08234 -515.08234 0.00015131899 0.00013110405 0.00019264302 0.00013020989 -515.08234 0 1260300 -515.08234 -515.08234 1.258046e-06 5.6815506e-06 -6.2415795e-06 4.334167e-06 -515.08234 0 1260400 -515.08234 -515.08234 1.1921391e-08 2.5780611e-08 9.765777e-09 2.1778614e-10 -515.08234 0 1260430 -515.08234 -515.08234 4.827336e-09 1.6682299e-08 -8.525668e-09 6.3253765e-09 -515.08234 0 Loop time of 0.785175 on 1 procs for 689 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 = -515.07768844 -515.082337749 -515.082337749 Force two-norm initial, final = 1.04279 1.59179e-11 Force max component initial, final = 0.986421 1.32279e-11 Final line search alpha, max atom move = 1 1.32279e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66922 | 0.66922 | 0.66922 | 0.0 | 85.23 Neigh | 0.036573 | 0.036573 | 0.036573 | 0.0 | 4.66 Comm | 0.020691 | 0.020691 | 0.020691 | 0.0 | 2.64 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.08 Other | | 0.05792 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260430 -515.01778 -515.01778 336.02883 -50.465002 32.952668 1025.5988 -515.01778 0 1260500 -515.02091 -515.02091 1.9899077 6.673594 -11.497555 10.793684 -515.02091 0 1260600 -515.02096 -515.02096 4.6421113 -12.626162 13.299159 13.253337 -515.02096 0 1260700 -515.02096 -515.02096 -1.9994709 -2.337146 -2.6958079 -0.96545879 -515.02096 0 1260800 -515.02096 -515.02096 -0.056441438 -0.070831148 -0.06779745 -0.030695715 -515.02096 0 1260819 -515.02096 -515.02096 0.014813542 0.015151411 0.017544374 0.011744841 -515.02096 0 Loop time of 0.403773 on 1 procs for 389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.017779773 -515.020960582 -515.020960582 Force two-norm initial, final = 0.857469 2.09295e-05 Force max component initial, final = 0.813175 1.39142e-05 Final line search alpha, max atom move = 1 1.39142e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32508 | 0.32508 | 0.32508 | 0.0 | 80.51 Neigh | 0.034326 | 0.034326 | 0.034326 | 0.0 | 8.50 Comm | 0.01227 | 0.01227 | 0.01227 | 0.0 | 3.04 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.10 Other | | 0.03163 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1260819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260819 -514.97231 -514.97231 285.33231 15.918626 37.260811 802.8175 -514.97231 0 1260900 -514.97427 -514.97427 -14.839646 14.124889 -28.456191 -30.187637 -514.97427 0 1261000 -514.97428 -514.97428 1.1508231 1.8516666 -0.151953 1.7527559 -514.97428 0 1261100 -514.97428 -514.97428 0.87588902 -0.089445212 1.327566 1.3895463 -514.97428 0 1261200 -514.97428 -514.97428 4.1624753 4.6604156 1.7115365 6.1154739 -514.97428 0 1261300 -514.97428 -514.97428 0.22353874 0.30190161 0.24306253 0.12565209 -514.97428 0 1261400 -514.97428 -514.97428 0.19397841 0.08667407 0.63341201 -0.13815085 -514.97428 0 1261500 -514.97428 -514.97428 0.051065732 -0.051402871 0.093671192 0.11092887 -514.97428 0 1261596 -514.97428 -514.97428 0.016101645 0.018453917 0.019447637 0.010403382 -514.97428 0 Loop time of 1.3869 on 1 procs for 777 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 = -514.972308158 -514.974280261 -514.974280261 Force two-norm initial, final = 0.670697 3.00067e-05 Force max component initial, final = 0.636711 1.54274e-05 Final line search alpha, max atom move = 1 1.54274e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 83.02 Neigh | 0.024475 | 0.024475 | 0.024475 | 0.0 | 1.76 Comm | 0.06652 | 0.06652 | 0.06652 | 0.0 | 4.80 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.1436 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1261596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261596 -514.94199 -514.94199 200.9526 68.385102 -20.259973 554.73268 -514.94199 0 1261600 -514.9424 -514.9424 -507.40446 -895.79551 -727.1475 100.72962 -514.9424 0 1261700 -514.94295 -514.94295 -1.4132366 -1.0539687 0.0445996 -3.2303408 -514.94295 0 1261800 -514.94295 -514.94295 0.023614922 -0.024210634 0.10626421 -0.011208812 -514.94295 0 1261900 -514.94295 -514.94295 -0.078132439 -0.12925099 -0.09624195 -0.0089043739 -514.94295 0 1262000 -514.94295 -514.94295 1.0054129e-06 0.00016974651 2.1183437e-05 -0.00018791371 -514.94295 0 1262100 -514.94295 -514.94295 -5.3351409e-08 -3.2043621e-07 1.7564034e-08 1.4281795e-07 -514.94295 0 1262114 -514.94295 -514.94295 -8.9017871e-08 -6.2246496e-08 -4.6471519e-08 -1.583356e-07 -514.94295 0 Loop time of 0.8054 on 1 procs for 518 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 = -514.941985922 -514.942952408 -514.942952408 Force two-norm initial, final = 0.466317 1.42179e-10 Force max component initial, final = 0.440059 1.25606e-10 Final line search alpha, max atom move = 1 1.25606e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64111 | 0.64111 | 0.64111 | 0.0 | 79.60 Neigh | 0.082528 | 0.082528 | 0.082528 | 0.0 | 10.25 Comm | 0.019419 | 0.019419 | 0.019419 | 0.0 | 2.41 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.06 Other | | 0.06172 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1262114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262114 -514.92614 -514.92614 73.919483 -34.819753 -22.983037 279.56124 -514.92614 0 1262200 -514.92639 -514.92639 9.1957845 17.858187 16.030662 -6.3014956 -514.92639 0 1262300 -514.92639 -514.92639 0.0079934235 0.037469021 0.10748275 -0.1209715 -514.92639 0 1262400 -514.92639 -514.92639 0.009566011 0.04158042 -0.0241746 0.011292213 -514.92639 0 1262478 -514.92639 -514.92639 -0.17616417 -0.13209621 -0.14658542 -0.24981089 -514.92639 0 Loop time of 0.352212 on 1 procs for 364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.926142993 -514.926393997 -514.926393997 Force two-norm initial, final = 0.235824 0.000252976 Force max component initial, final = 0.221808 0.000198201 Final line search alpha, max atom move = 1 0.000198201 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29647 | 0.29647 | 0.29647 | 0.0 | 84.17 Neigh | 0.017258 | 0.017258 | 0.017258 | 0.0 | 4.90 Comm | 0.010107 | 0.010107 | 0.010107 | 0.0 | 2.87 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.09 Other | | 0.028 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1262478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262478 -514.92251 -514.92251 13.518261 -5.7887294 -13.243572 59.587083 -514.92251 0 1262500 -514.92252 -514.92252 -7.3023514 -20.169413 -10.052689 8.3150475 -514.92252 0 1262600 -514.92252 -514.92252 0.24066746 0.59599429 0.15738409 -0.031375984 -514.92252 0 1262700 -514.92252 -514.92252 0.0076579238 0.0067187118 -0.035775685 0.052030744 -514.92252 0 1262730 -514.92252 -514.92252 0.00053760568 0.0014715795 -0.0026055023 0.0027467398 -514.92252 0 Loop time of 0.257735 on 1 procs for 252 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.922510716 -514.922522877 -514.922522877 Force two-norm initial, final = 0.0512336 4.03003e-06 Force max component initial, final = 0.0472807 2.17945e-06 Final line search alpha, max atom move = 1 2.17945e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22404 | 0.22404 | 0.22404 | 0.0 | 86.93 Neigh | 0.0038171 | 0.0038171 | 0.0038171 | 0.0 | 1.48 Comm | 0.0070014 | 0.0070014 | 0.0070014 | 0.0 | 2.72 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.10 Other | | 0.02256 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1262730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262730 -514.93125 -514.93125 -35.762122 43.729653 -3.0704963 -147.94552 -514.93125 0 1262800 -514.93132 -514.93132 5.1005902 10.828167 3.644338 0.82926533 -514.93132 0 1262900 -514.93132 -514.93132 0.72001176 0.88676656 -0.35171766 1.6249864 -514.93132 0 1263000 -514.93132 -514.93132 0.37661168 0.020213587 1.2050228 -0.09540139 -514.93132 0 1263100 -514.93132 -514.93132 1.6853482 1.6221367 2.1998782 1.2340297 -514.93132 0 1263200 -514.93132 -514.93132 0.00070449237 0.0053462422 0.00065994054 -0.0038927057 -514.93132 0 1263300 -514.93132 -514.93132 0.00021935667 0.0001325788 0.00027938633 0.00024610487 -514.93132 0 1263400 -514.93132 -514.93132 1.8575563e-07 1.8248415e-07 2.1883764e-08 3.5289897e-07 -514.93132 0 1263500 -514.93132 -514.93132 -1.1449081e-08 2.4604711e-08 1.3380734e-08 -7.2332687e-08 -514.93132 0 1263508 -514.93132 -514.93132 5.0917192e-08 7.0390382e-08 8.6894089e-08 -4.5328952e-09 -514.93132 0 Loop time of 0.744422 on 1 procs for 778 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.931248464 -514.931319572 -514.931319572 Force two-norm initial, final = 0.128185 9.45554e-11 Force max component initial, final = 0.117392 6.89469e-11 Final line search alpha, max atom move = 1 6.89469e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65195 | 0.65195 | 0.65195 | 0.0 | 87.58 Neigh | 0.0085297 | 0.0085297 | 0.0085297 | 0.0 | 1.15 Comm | 0.020108 | 0.020108 | 0.020108 | 0.0 | 2.70 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.10 Other | | 0.06293 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1263508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263508 -514.95282 -514.95282 -123.38375 1.770113 7.1186387 -379.04 -514.95282 0 1263600 -514.9533 -514.9533 -4.8713364 -17.319861 7.3312641 -4.6254129 -514.9533 0 1263700 -514.9533 -514.9533 0.24567114 0.17754521 0.22485285 0.33461536 -514.9533 0 1263800 -514.9533 -514.9533 0.64350561 0.88508084 0.11729481 0.9281412 -514.9533 0 1263900 -514.9533 -514.9533 0.43739435 0.41551416 0.05388174 0.84278714 -514.9533 0 1264000 -514.9533 -514.9533 -0.0064541263 0.047434094 -0.053886007 -0.012910467 -514.9533 0 1264057 -514.9533 -514.9533 0.00065817704 0.013828426 -0.0031872415 -0.0086666529 -514.9533 0 Loop time of 0.534281 on 1 procs for 549 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.952821852 -514.953299801 -514.953299801 Force two-norm initial, final = 0.316284 1.47343e-05 Force max component initial, final = 0.300751 1.0971e-05 Final line search alpha, max atom move = 1 1.0971e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45709 | 0.45709 | 0.45709 | 0.0 | 85.55 Neigh | 0.017469 | 0.017469 | 0.017469 | 0.0 | 3.27 Comm | 0.015011 | 0.015011 | 0.015011 | 0.0 | 2.81 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04413 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 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 : 1264057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264057 -514.98961 -514.98961 -230.87122 -38.323924 -32.209954 -622.07979 -514.98961 0 1264100 -514.99081 -514.99081 -6.2366347 15.762578 2.3136974 -36.786179 -514.99081 0 1264200 -514.9909 -514.9909 1.1487834 -1.9761658 -0.69944699 6.1219629 -514.9909 0 1264300 -514.9909 -514.9909 3.8090045 4.7558958 3.5131695 3.1579483 -514.9909 0 1264400 -514.9909 -514.9909 -0.84404822 -1.3365235 -1.2310583 0.035437131 -514.9909 0 1264500 -514.9909 -514.9909 -0.0032969476 -0.010672413 0.0054010297 -0.0046194589 -514.9909 0 1264600 -514.9909 -514.9909 -0.0032365593 -0.0027859942 -0.0039845037 -0.0029391801 -514.9909 0 1264700 -514.9909 -514.9909 -1.9817923e-05 -6.0134618e-05 -1.2475655e-05 1.3156505e-05 -514.9909 0 1264716 -514.9909 -514.9909 3.012104e-07 2.1860128e-06 5.5472748e-06 -6.8296564e-06 -514.9909 0 Loop time of 0.679336 on 1 procs for 659 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 = -514.98960532 -514.990901502 -514.990901502 Force two-norm initial, final = 0.520652 2.31931e-08 Force max component initial, final = 0.493536 5.41837e-09 Final line search alpha, max atom move = 1 5.41837e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58035 | 0.58035 | 0.58035 | 0.0 | 85.43 Neigh | 0.026208 | 0.026208 | 0.026208 | 0.0 | 3.86 Comm | 0.018541 | 0.018541 | 0.018541 | 0.0 | 2.73 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.08 Other | | 0.05351 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1264716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264716 -515.0413 -515.0413 -285.37265 20.254245 -54.944685 -821.4275 -515.0413 0 1264800 -515.04351 -515.04351 5.9585691 -8.6186305 32.133003 -5.6386658 -515.04351 0 1264900 -515.0436 -515.0436 -0.33172174 1.6882407 -1.9067559 -0.77665006 -515.0436 0 1265000 -515.0436 -515.0436 0.56044016 -0.13706046 1.8222826 -0.0039016813 -515.0436 0 1265100 -515.0436 -515.0436 0.030847384 0.16812586 0.070067667 -0.14565137 -515.0436 0 1265200 -515.0436 -515.0436 0.053354314 0.10035295 0.12796493 -0.068254941 -515.0436 0 1265300 -515.0436 -515.0436 0.00081319347 -0.0009241293 0.0030165373 0.00034717239 -515.0436 0 1265400 -515.0436 -515.0436 0.0010985168 0.00045111591 0.0023133168 0.0005311178 -515.0436 0 1265419 -515.0436 -515.0436 -1.7586314e-05 -3.24561e-05 -4.1879205e-05 2.1576362e-05 -515.0436 0 Loop time of 0.716335 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.041301449 -515.043604515 -515.043604515 Force two-norm initial, final = 0.687536 9.19123e-08 Force max component initial, final = 0.651562 3.32111e-08 Final line search alpha, max atom move = 1 3.32111e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59684 | 0.59684 | 0.59684 | 0.0 | 83.32 Neigh | 0.037054 | 0.037054 | 0.037054 | 0.0 | 5.17 Comm | 0.021165 | 0.021165 | 0.021165 | 0.0 | 2.95 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.10 Other | | 0.06042 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265419 -515.10746 -515.10746 -324.55652 77.942253 -50.176787 -1001.435 -515.10746 0 1265500 -515.1109 -515.1109 -142.10278 33.87089 -211.39577 -248.78346 -515.1109 0 1265600 -515.11095 -515.11095 -0.51107275 0.51917425 -1.7690369 -0.28335561 -515.11095 0 1265700 -515.11095 -515.11095 -0.22587966 -0.15048041 -0.44179627 -0.08536229 -515.11095 0 1265800 -515.11095 -515.11095 -0.018223443 0.14090296 -0.21315853 0.017585236 -515.11095 0 1265900 -515.11095 -515.11095 -8.1940999e-05 0.0010206293 -0.00058861869 -0.0006778336 -515.11095 0 1265919 -515.11095 -515.11095 3.0041985e-06 -2.1731644e-06 6.6422079e-06 4.543552e-06 -515.11095 0 Loop time of 0.493944 on 1 procs for 500 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.107457435 -515.110952823 -515.110952823 Force two-norm initial, final = 0.840141 4.56286e-08 Force max component initial, final = 0.794147 9.42566e-09 Final line search alpha, max atom move = 1 9.42566e-09 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41255 | 0.41255 | 0.41255 | 0.0 | 83.52 Neigh | 0.026257 | 0.026257 | 0.026257 | 0.0 | 5.32 Comm | 0.014328 | 0.014328 | 0.014328 | 0.0 | 2.90 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.04026 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265919 -515.18749 -515.18749 -362.82391 122.94517 -43.734379 -1167.6825 -515.18749 0 1266000 -515.19231 -515.19231 8.3107086 26.741378 -19.192666 17.383413 -515.19231 0 1266100 -515.19235 -515.19235 -1.0706515 2.4899314 1.4336345 -7.1355205 -515.19235 0 1266200 -515.19235 -515.19235 -1.3714983 1.363841 0.98576467 -6.4641004 -515.19235 0 1266300 -515.19235 -515.19235 -0.031440552 -1.2901754 -0.067787463 1.2636412 -515.19235 0 1266400 -515.19235 -515.19235 -0.02811526 -0.088342291 -0.042754734 0.046751245 -515.19235 0 1266500 -515.19235 -515.19235 -0.013369762 -0.011008514 -0.033865286 0.0047645146 -515.19235 0 1266600 -515.19235 -515.19235 -0.020599831 0.012034754 -0.053489111 -0.020345137 -515.19235 0 1266700 -515.19235 -515.19235 -0.00010559633 -0.001088249 -0.0011314536 0.0019029136 -515.19235 0 1266709 -515.19235 -515.19235 0.00080413728 0.00062203011 0.0015551046 0.0002352771 -515.19235 0 Loop time of 0.772285 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 = -515.187485709 -515.192351024 -515.192351024 Force two-norm initial, final = 0.982144 1.34197e-06 Force max component initial, final = 0.925715 1.23249e-06 Final line search alpha, max atom move = 1 1.23249e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64709 | 0.64709 | 0.64709 | 0.0 | 83.79 Neigh | 0.039579 | 0.039579 | 0.039579 | 0.0 | 5.12 Comm | 0.022289 | 0.022289 | 0.022289 | 0.0 | 2.89 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.09 Other | | 0.06247 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1266709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266709 -515.28031 -515.28031 -424.65598 139.35568 -34.742133 -1378.5815 -515.28031 0 1266800 -515.28661 -515.28661 1.220763 -11.117801 2.1535334 12.626557 -515.28661 0 1266900 -515.28669 -515.28669 3.8537306 -3.5571362 -0.025392375 15.14372 -515.28669 0 1267000 -515.28669 -515.28669 -0.66445309 -1.5008383 -0.28955912 -0.20296187 -515.28669 0 1267100 -515.28669 -515.28669 -0.03369654 -0.18002389 0.078930567 3.7001202e-06 -515.28669 0 1267108 -515.28669 -515.28669 -0.020141374 -0.039078327 -0.025485882 0.0041400877 -515.28669 0 Loop time of 0.429467 on 1 procs for 399 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.280313621 -515.286691953 -515.286691953 Force two-norm initial, final = 1.15545 5.68635e-05 Force max component initial, final = 1.09255 3.09557e-05 Final line search alpha, max atom move = 1 3.09557e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33518 | 0.33518 | 0.33518 | 0.0 | 78.04 Neigh | 0.047078 | 0.047078 | 0.047078 | 0.0 | 10.96 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 3.16 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.08 Other | | 0.03318 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267108 -515.384 -515.384 -511.90712 92.907938 -35.356919 -1593.2724 -515.384 0 1267200 -515.39215 -515.39215 -9.8852888 4.3524705 -10.457495 -23.550842 -515.39215 0 1267300 -515.39223 -515.39223 -3.6827945 -8.9390559 6.1844412 -8.2937688 -515.39223 0 1267400 -515.39223 -515.39223 2.6122818 0.61814582 5.559879 1.6588207 -515.39223 0 1267500 -515.39223 -515.39223 0.030535217 -0.23931847 0.80255548 -0.47163136 -515.39223 0 1267600 -515.39223 -515.39223 -0.10331041 -0.17299524 -0.019607842 -0.11732816 -515.39223 0 1267700 -515.39223 -515.39223 -0.039186205 -0.076700201 -0.025467717 -0.015390697 -515.39223 0 1267800 -515.39223 -515.39223 -0.041479794 -0.040579853 -0.033142285 -0.050717246 -515.39223 0 1267900 -515.39223 -515.39223 -0.05748478 -0.048860646 -0.092250418 -0.031343277 -515.39223 0 1268000 -515.39223 -515.39223 -5.5556082e-06 -0.00014863993 9.6490521e-05 3.5482587e-05 -515.39223 0 1268100 -515.39223 -515.39223 6.7956196e-06 6.206996e-06 4.9022352e-06 9.2776276e-06 -515.39223 0 1268124 -515.39223 -515.39223 -1.2899554e-07 -3.4644818e-06 -8.5468765e-06 1.1624372e-05 -515.39223 0 Loop time of 1.03674 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.383999194 -515.392233363 -515.392233363 Force two-norm initial, final = 1.32739 1.1964e-08 Force max component initial, final = 1.26225 9.21009e-09 Final line search alpha, max atom move = 1 9.21009e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86101 | 0.86101 | 0.86101 | 0.0 | 83.05 Neigh | 0.057924 | 0.057924 | 0.057924 | 0.0 | 5.59 Comm | 0.030749 | 0.030749 | 0.030749 | 0.0 | 2.97 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.09 Other | | 0.0859 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268124 -515.49868 -515.49868 -675.08567 -37.622453 -39.93365 -1947.7009 -515.49868 0 1268200 -515.5099 -515.5099 -20.030958 -57.460961 8.6480256 -11.279939 -515.5099 0 1268300 -515.51013 -515.51013 -0.89735503 2.9814544 -3.8572836 -1.8162359 -515.51013 0 1268400 -515.51013 -515.51013 0.026854061 0.10138156 -0.16622087 0.1454015 -515.51013 0 1268500 -515.51013 -515.51013 -0.079683394 -0.10528007 -0.053760597 -0.080009514 -515.51013 0 1268600 -515.51013 -515.51013 -0.00069054586 -0.00063939548 -0.00078181057 -0.00065043152 -515.51013 0 1268648 -515.51013 -515.51013 -9.3293349e-06 -3.4540501e-05 7.4474845e-06 -8.9498775e-07 -515.51013 0 Loop time of 0.548446 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.49868022 -515.510134927 -515.510134927 Force two-norm initial, final = 1.60775 3.1706e-08 Force max component initial, final = 1.54242 2.73352e-08 Final line search alpha, max atom move = 1 2.73352e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44625 | 0.44625 | 0.44625 | 0.0 | 81.37 Neigh | 0.039694 | 0.039694 | 0.039694 | 0.0 | 7.24 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 3.06 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.10 Other | | 0.04512 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1268648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268648 -515.62521 -515.62521 -674.90914 -25.091448 -55.025112 -1944.6109 -515.62521 0 1268700 -515.63644 -515.63644 289.43645 335.99884 185.73583 346.57468 -515.63644 0 1268800 -515.63688 -515.63688 -2.6899122 4.5356964 -6.5221403 -6.0832927 -515.63688 0 1268900 -515.63689 -515.63689 3.6795717 2.3098415 5.330168 3.3987055 -515.63689 0 1269000 -515.63689 -515.63689 0.42193277 -0.71616732 3.4712811 -1.4893155 -515.63689 0 1269100 -515.63689 -515.63689 1.3377144 1.362002 2.1205027 0.53063848 -515.63689 0 1269200 -515.63689 -515.63689 0.036910805 -0.0012800389 0.068819454 0.043193001 -515.63689 0 1269274 -515.63689 -515.63689 0.0017137231 0.00028242625 0.0029554385 0.0019033047 -515.63689 0 Loop time of 0.631864 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.625206066 -515.636887448 -515.636887448 Force two-norm initial, final = 1.60887 4.07731e-06 Force max component initial, final = 1.53914 2.33808e-06 Final line search alpha, max atom move = 1 2.33808e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52284 | 0.52284 | 0.52284 | 0.0 | 82.75 Neigh | 0.037926 | 0.037926 | 0.037926 | 0.0 | 6.00 Comm | 0.018671 | 0.018671 | 0.018671 | 0.0 | 2.95 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.09 Other | | 0.05172 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1269274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269274 -515.75229 -515.75229 -620.25212 -42.369209 6.3050159 -1824.6922 -515.75229 0 1269300 -515.76194 -515.76194 121.83563 290.69085 295.54685 -220.73081 -515.76194 0 1269400 -515.76269 -515.76269 1.3433743 0.43780354 1.5422278 2.0500916 -515.76269 0 1269500 -515.7627 -515.7627 0.03249692 1.0854381 0.041672786 -1.0296201 -515.7627 0 1269600 -515.7627 -515.7627 -0.59657671 -0.32501896 -0.73373975 -0.73097141 -515.7627 0 1269700 -515.7627 -515.7627 -0.066443987 0.028949549 -0.71841843 0.49013692 -515.7627 0 1269800 -515.7627 -515.7627 -0.047567877 -0.081973745 -0.093195849 0.032465963 -515.7627 0 1269900 -515.7627 -515.7627 -0.0021353416 0.004728091 -0.039156551 0.028022436 -515.7627 0 1270000 -515.7627 -515.7627 0.022740877 0.10692035 0.032733669 -0.071431391 -515.7627 0 1270100 -515.7627 -515.7627 8.9740284e-07 1.1075778e-05 8.9537526e-06 -1.7337322e-05 -515.7627 0 1270200 -515.7627 -515.7627 1.4434284e-07 3.8268888e-07 -9.5514975e-08 1.4585463e-07 -515.7627 0 1270253 -515.7627 -515.7627 2.8761575e-08 3.4627032e-08 7.6646765e-10 5.0891226e-08 -515.7627 0 Loop time of 0.923952 on 1 procs for 979 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.752293294 -515.762698824 -515.762698824 Force two-norm initial, final = 1.51211 5.0486e-11 Force max component initial, final = 1.44349 4.02655e-11 Final line search alpha, max atom move = 1 4.02655e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79321 | 0.79321 | 0.79321 | 0.0 | 85.85 Neigh | 0.027544 | 0.027544 | 0.027544 | 0.0 | 2.98 Comm | 0.026069 | 0.026069 | 0.026069 | 0.0 | 2.82 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.09 Other | | 0.0761 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1270253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270253 -515.86725 -515.86725 -546.09869 -116.15852 65.305663 -1587.4432 -515.86725 0 1270300 -515.8747 -515.8747 -51.16188 -140.46678 -155.77557 142.75671 -515.8747 0 1270400 -515.87519 -515.87519 0.10551858 -0.16021047 -5.4617114 5.9384776 -515.87519 0 1270500 -515.8752 -515.8752 -0.72256412 -0.93635575 -0.70704155 -0.52429506 -515.8752 0 1270600 -515.87521 -515.87521 -0.014097363 -0.27586308 0.1783654 0.055205599 -515.87521 0 1270700 -515.87521 -515.87521 -0.0013369294 0.0064755927 -0.0071236777 -0.0033627032 -515.87521 0 1270731 -515.87521 -515.87521 0.00015185146 0.00096033644 0.00044203901 -0.00094682107 -515.87521 0 Loop time of 0.511646 on 1 procs for 478 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.867254073 -515.875205089 -515.875205089 Force two-norm initial, final = 1.32134 1.17155e-06 Force max component initial, final = 1.25524 7.58997e-07 Final line search alpha, max atom move = 1 7.58997e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40653 | 0.40653 | 0.40653 | 0.0 | 79.46 Neigh | 0.047253 | 0.047253 | 0.047253 | 0.0 | 9.24 Comm | 0.016126 | 0.016126 | 0.016126 | 0.0 | 3.15 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.09 Other | | 0.04118 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1270731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270731 -515.95831 -515.95831 -459.66772 -251.1512 105.80513 -1233.6571 -515.95831 0 1270800 -515.96298 -515.96298 44.277007 59.650335 58.523014 14.657672 -515.96298 0 1270900 -515.96307 -515.96307 2.3520255 1.6445008 1.6623694 3.7492062 -515.96307 0 1271000 -515.96308 -515.96308 -0.0018728522 1.1583091 -0.82164569 -0.342282 -515.96308 0 1271100 -515.96308 -515.96308 -0.041906229 -0.29024773 0.16398478 0.0005442695 -515.96308 0 1271200 -515.96308 -515.96308 -0.010960075 0.004961765 -0.040552132 0.002710141 -515.96308 0 1271204 -515.96308 -515.96308 -0.0025244881 0.014900293 -0.020811988 -0.0016617698 -515.96308 0 Loop time of 0.491517 on 1 procs for 473 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.958305318 -515.963075496 -515.963075496 Force two-norm initial, final = 1.04712 2.1687e-05 Force max component initial, final = 0.975123 1.64444e-05 Final line search alpha, max atom move = 1 1.64444e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40147 | 0.40147 | 0.40147 | 0.0 | 81.68 Neigh | 0.034117 | 0.034117 | 0.034117 | 0.0 | 6.94 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 3.04 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.09 Other | | 0.04042 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1271204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271204 -516.0142 -516.0142 -286.61352 -323.28811 204.10556 -740.65802 -516.0142 0 1271300 -516.01589 -516.01589 10.72151 7.7616041 17.440591 6.9623351 -516.01589 0 1271400 -516.0159 -516.0159 0.12855729 0.073244526 -0.31339356 0.62582092 -516.0159 0 1271500 -516.0159 -516.0159 0.0070199553 -0.01043635 0.017211199 0.014285017 -516.0159 0 1271600 -516.0159 -516.0159 -0.00010228223 -0.0015043864 -0.00019503953 0.0013925793 -516.0159 0 1271700 -516.0159 -516.0159 -4.2069742e-06 -4.0175157e-05 8.9571543e-05 -6.2017308e-05 -516.0159 0 1271800 -516.0159 -516.0159 -2.6931162e-07 -3.0973969e-07 -4.7744462e-07 -2.075056e-08 -516.0159 0 1271835 -516.0159 -516.0159 3.7667759e-09 1.6229595e-08 2.4262879e-09 -7.3555548e-09 -516.0159 0 Loop time of 0.632086 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.014204036 -516.015901143 -516.015901143 Force two-norm initial, final = 0.685504 1.8475e-11 Force max component initial, final = 0.585267 1.28233e-11 Final line search alpha, max atom move = 1 1.28233e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52832 | 0.52832 | 0.52832 | 0.0 | 83.58 Neigh | 0.032475 | 0.032475 | 0.032475 | 0.0 | 5.14 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 2.91 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.09 Other | | 0.05218 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271835 -516.02898 -516.02898 -100.32649 -389.25425 290.14271 -201.86792 -516.02898 0 1271900 -516.02914 -516.02914 5.5069062 -12.322175 1.0173585 27.825535 -516.02914 0 1272000 -516.02914 -516.02914 0.40162345 -0.32401662 0.036721015 1.4921659 -516.02914 0 1272100 -516.02914 -516.02914 -0.17941988 -0.26375425 -0.49535496 0.22084958 -516.02914 0 1272200 -516.02914 -516.02914 0.093513277 -0.37000531 -0.13759492 0.78814007 -516.02914 0 1272266 -516.02914 -516.02914 -0.0032669984 -0.020756133 -0.0016520192 0.012607157 -516.02914 0 Loop time of 0.438428 on 1 procs for 431 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.028983068 -516.029140731 -516.029140731 Force two-norm initial, final = 0.418347 3.04249e-05 Force max component initial, final = 0.307534 1.64003e-05 Final line search alpha, max atom move = 1 1.64003e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37222 | 0.37222 | 0.37222 | 0.0 | 84.90 Neigh | 0.015421 | 0.015421 | 0.015421 | 0.0 | 3.52 Comm | 0.012666 | 0.012666 | 0.012666 | 0.0 | 2.89 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.09 Other | | 0.03765 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 1272266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272266 -516.00572 -516.00572 74.389835 -426.55791 350.83952 298.8879 -516.00572 0 1272300 -516.00606 -516.00606 -11.088577 -16.176252 -5.8892651 -11.200213 -516.00606 0 1272400 -516.00607 -516.00607 -2.3876925 -3.0650253 -6.1670088 2.0689567 -516.00607 0 1272500 -516.00607 -516.00607 0.3856449 1.3114772 -0.19392474 0.03938228 -516.00607 0 1272600 -516.00607 -516.00607 0.0023265485 -0.0037896176 0.0038659478 0.0069033152 -516.00607 0 1272700 -516.00607 -516.00607 0.00021638407 4.9256563e-05 0.00033124591 0.00026864972 -516.00607 0 1272800 -516.00607 -516.00607 -8.2086659e-09 -2.2215153e-07 5.3007957e-07 -3.3255404e-07 -516.00607 0 1272821 -516.00607 -516.00607 -8.0495079e-09 6.6581593e-08 -1.496623e-07 5.8932182e-08 -516.00607 0 Loop time of 0.546104 on 1 procs for 555 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.005724623 -516.006072105 -516.006072105 Force two-norm initial, final = 0.50289 2.13543e-10 Force max component initial, final = 0.336986 1.1822e-10 Final line search alpha, max atom move = 1 1.1822e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47041 | 0.47041 | 0.47041 | 0.0 | 86.14 Neigh | 0.013766 | 0.013766 | 0.013766 | 0.0 | 2.52 Comm | 0.015212 | 0.015212 | 0.015212 | 0.0 | 2.79 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.09 Other | | 0.04608 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1272821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272821 -515.95444 -515.95444 215.73004 -422.06105 379.06766 690.18351 -515.95444 0 1272900 -515.95592 -515.95592 8.0979126 10.993531 6.189688 7.1105188 -515.95592 0 1273000 -515.95593 -515.95593 0.14619734 0.19582107 0.16818154 0.074589418 -515.95593 0 1273100 -515.95593 -515.95593 -0.13280354 -0.31006865 -0.52628849 0.43794651 -515.95593 0 1273200 -515.95593 -515.95593 0.0029377418 0.049499892 0.011377599 -0.052064266 -515.95593 0 1273300 -515.95593 -515.95593 4.396859e-05 -0.0001029392 0.00030937786 -7.4532887e-05 -515.95593 0 1273400 -515.95593 -515.95593 6.1698046e-08 -2.2332852e-05 1.1934037e-05 1.0583909e-05 -515.95593 0 1273500 -515.95593 -515.95593 1.1418104e-07 -3.326254e-06 1.3829703e-06 2.2858268e-06 -515.95593 0 1273591 -515.95593 -515.95593 -3.0884546e-08 -3.1134855e-08 -2.7269188e-08 -3.4249597e-08 -515.95593 0 Loop time of 0.752373 on 1 procs for 770 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.954441219 -515.955931376 -515.955931376 Force two-norm initial, final = 0.729475 5.10779e-11 Force max component initial, final = 0.545279 2.70565e-11 Final line search alpha, max atom move = 1 2.70565e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64742 | 0.64742 | 0.64742 | 0.0 | 86.05 Neigh | 0.02155 | 0.02155 | 0.02155 | 0.0 | 2.86 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 2.76 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.09 Other | | 0.06181 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273591 -516.01459 -516.01459 -289.32421 -54.216221 2.8344819 -816.5909 -516.01459 0 1273600 -516.01621 -516.01621 354.48663 245.8752 497.71723 319.86746 -516.01621 0 1273700 -516.01667 -516.01667 3.3215067 12.04233 6.5071252 -8.584935 -516.01667 0 1273800 -516.01667 -516.01667 -1.6272449 -0.32184177 -1.3136188 -3.2462743 -516.01667 0 1273900 -516.01667 -516.01667 -0.64305189 -0.46558186 -0.27434682 -1.189227 -516.01667 0 1274000 -516.01667 -516.01667 -0.071491696 -0.063056643 -0.16671217 0.015293724 -516.01667 0 1274068 -516.01667 -516.01667 0.0010386284 0.013118612 0.00087127138 -0.010873998 -516.01667 0 Loop time of 0.52461 on 1 procs for 477 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.014592785 -516.016669664 -516.016669664 Force two-norm initial, final = 0.680739 3.25716e-05 Force max component initial, final = 0.64523 1.03637e-05 Final line search alpha, max atom move = 1 1.03637e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42707 | 0.42707 | 0.42707 | 0.0 | 81.41 Neigh | 0.038077 | 0.038077 | 0.038077 | 0.0 | 7.26 Comm | 0.015679 | 0.015679 | 0.015679 | 0.0 | 2.99 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.09 Other | | 0.04321 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1274068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274068 -515.95534 -515.95534 282.53147 -408.23185 424.206 831.62026 -515.95534 0 1274100 -515.95729 -515.95729 -2.7965822 -13.382342 -1.0117882 6.0043834 -515.95729 0 1274200 -515.95741 -515.95741 9.6177427 2.1458647 37.834428 -11.127065 -515.95741 0 1274300 -515.95742 -515.95742 -1.1242744 0.64346453 -3.3162991 -0.69998852 -515.95742 0 1274400 -515.95742 -515.95742 -0.59334821 0.7370356 -1.3454382 -1.171642 -515.95742 0 1274500 -515.95742 -515.95742 -0.19753696 -0.19654781 -0.36367364 -0.032389425 -515.95742 0 1274600 -515.95742 -515.95742 -0.28708312 -0.1448268 -0.28172065 -0.43470191 -515.95742 0 1274700 -515.95742 -515.95742 -0.018222697 -0.018766915 -0.032356697 -0.0035444775 -515.95742 0 1274800 -515.95742 -515.95742 2.3527674e-08 0.00046663123 0.00042736957 -0.00089393022 -515.95742 0 1274900 -515.95742 -515.95742 9.6605564e-06 1.0474157e-05 5.2821894e-06 1.3225323e-05 -515.95742 0 1274987 -515.95742 -515.95742 -2.904925e-07 -2.2876271e-07 -3.1474722e-07 -3.2796758e-07 -515.95742 0 Loop time of 0.949636 on 1 procs for 919 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.955337691 -515.957422657 -515.957422657 Force two-norm initial, final = 0.834364 4.06622e-10 Force max component initial, final = 0.656988 2.59075e-10 Final line search alpha, max atom move = 1 2.59075e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80893 | 0.80893 | 0.80893 | 0.0 | 85.18 Neigh | 0.036008 | 0.036008 | 0.036008 | 0.0 | 3.79 Comm | 0.026326 | 0.026326 | 0.026326 | 0.0 | 2.77 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.09 Other | | 0.07726 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274987 -515.88834 -515.88834 346.72566 -322.28374 394.24778 968.21296 -515.88834 0 1275000 -515.89053 -515.89053 64.631104 -130.83002 122.70725 202.01608 -515.89053 0 1275100 -515.89105 -515.89105 0.83848212 24.896422 -1.6227747 -20.7582 -515.89105 0 1275200 -515.89106 -515.89106 -1.1538565 -1.1395367 -1.3180917 -1.003941 -515.89106 0 1275300 -515.89106 -515.89106 0.45252429 -0.42019606 -0.16601707 1.943786 -515.89106 0 1275400 -515.89106 -515.89106 -0.00046547349 0.056508698 -0.0079080929 -0.049997025 -515.89106 0 1275500 -515.89106 -515.89106 -0.0068564148 -0.0052089162 -0.0079521019 -0.0074082263 -515.89106 0 1275600 -515.89106 -515.89106 -0.0024069231 -0.0052132573 0.0070881535 -0.0090956655 -515.89106 0 1275680 -515.89106 -515.89106 -3.0678792e-05 0.00033432336 -0.0010682217 0.00064186201 -515.89106 0 Loop time of 0.817687 on 1 procs for 693 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 = -515.888344136 -515.891056823 -515.891056823 Force two-norm initial, final = 0.900248 1.06026e-06 Force max component initial, final = 0.765026 8.44142e-07 Final line search alpha, max atom move = 1 8.44142e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68712 | 0.68712 | 0.68712 | 0.0 | 84.03 Neigh | 0.039246 | 0.039246 | 0.039246 | 0.0 | 4.80 Comm | 0.022957 | 0.022957 | 0.022957 | 0.0 | 2.81 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.09 Other | | 0.06746 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275680 -515.82443 -515.82443 375.43004 -203.6635 346.48547 983.46816 -515.82443 0 1275700 -515.82681 -515.82681 30.551933 27.754449 27.487278 36.414071 -515.82681 0 1275800 -515.82714 -515.82714 5.1268862 0.62975291 2.3271616 12.423744 -515.82714 0 1275900 -515.82715 -515.82715 -0.76190375 -0.78529858 -0.76127485 -0.73913783 -515.82715 0 1276000 -515.82715 -515.82715 -0.062981132 -0.054666461 -0.080375622 -0.053901313 -515.82715 0 1276100 -515.82715 -515.82715 0.00027218743 -0.017926634 0.016868968 0.0018742283 -515.82715 0 1276200 -515.82715 -515.82715 -3.0989719e-06 -8.1238306e-06 6.5449998e-06 -7.7180849e-06 -515.82715 0 1276300 -515.82715 -515.82715 1.2453477e-08 1.1960775e-08 -9.0399969e-08 1.1579963e-07 -515.82715 0 1276308 -515.82715 -515.82715 2.8800817e-08 1.4592184e-07 3.4864311e-09 -6.3005822e-08 -515.82715 0 Loop time of 0.721653 on 1 procs for 628 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824433147 -515.827151932 -515.827151932 Force two-norm initial, final = 0.876203 1.26877e-10 Force max component initial, final = 0.777242 1.15362e-10 Final line search alpha, max atom move = 1 1.15362e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59458 | 0.59458 | 0.59458 | 0.0 | 82.39 Neigh | 0.044255 | 0.044255 | 0.044255 | 0.0 | 6.13 Comm | 0.022261 | 0.022261 | 0.022261 | 0.0 | 3.08 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.08 Other | | 0.05981 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1276308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276308 -515.77066 -515.77066 380.78596 -57.909466 289.81951 910.44782 -515.77066 0 1276400 -515.77292 -515.77292 11.446587 9.3966613 20.294716 4.6483848 -515.77292 0 1276500 -515.77293 -515.77293 0.71197499 0.016984951 -0.14243718 2.2613772 -515.77293 0 1276600 -515.77293 -515.77293 -1.7941588 -2.5172705 -2.4678036 -0.39740216 -515.77293 0 1276700 -515.77293 -515.77293 0.0038683554 -0.010623166 0.018280691 0.0039475408 -515.77293 0 1276731 -515.77293 -515.77293 -0.0064505378 -0.012563808 -0.011970521 0.0051827151 -515.77293 0 Loop time of 0.475861 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.770656289 -515.772928062 -515.772928062 Force two-norm initial, final = 0.789638 2.76457e-05 Force max component initial, final = 0.7197 9.9343e-06 Final line search alpha, max atom move = 1 9.9343e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38077 | 0.38077 | 0.38077 | 0.0 | 80.02 Neigh | 0.040617 | 0.040617 | 0.040617 | 0.0 | 8.54 Comm | 0.014994 | 0.014994 | 0.014994 | 0.0 | 3.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.10 Other | | 0.03894 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1276731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276731 -515.73042 -515.73042 284.39345 -80.863283 204.93603 729.10761 -515.73042 0 1276800 -515.73179 -515.73179 -30.360792 -59.867975 -1.8017251 -29.412675 -515.73179 0 1276900 -515.73182 -515.73182 0.77796804 1.7226155 0.31462314 0.29666547 -515.73182 0 1277000 -515.73182 -515.73182 0.32782155 -0.084056909 0.62290914 0.44461243 -515.73182 0 1277100 -515.73182 -515.73182 1.4182918 1.3361376 2.2401215 0.67861617 -515.73182 0 1277200 -515.73182 -515.73182 0.044312692 0.22204302 -0.063448122 -0.025656819 -515.73182 0 1277300 -515.73182 -515.73182 -0.00069885532 -0.0015138809 0.0014604051 -0.0020430902 -515.73182 0 1277400 -515.73182 -515.73182 -0.0027921015 -0.0024351225 -0.0028257819 -0.0031154002 -515.73182 0 1277500 -515.73182 -515.73182 -4.2356478e-08 -1.8231417e-06 -1.4222997e-06 3.118372e-06 -515.73182 0 1277600 -515.73182 -515.73182 -3.6348268e-10 8.1709504e-09 -3.7755836e-09 -5.4858149e-09 -515.73182 0 1277607 -515.73182 -515.73182 -1.6137279e-08 -3.6160367e-09 -2.2256519e-08 -2.2539282e-08 -515.73182 0 Loop time of 0.95283 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 = -515.730421576 -515.731817882 -515.731817882 Force two-norm initial, final = 0.626539 3.243e-11 Force max component initial, final = 0.57649 1.78208e-11 Final line search alpha, max atom move = 1 1.78208e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80894 | 0.80894 | 0.80894 | 0.0 | 84.90 Neigh | 0.032629 | 0.032629 | 0.032629 | 0.0 | 3.42 Comm | 0.027115 | 0.027115 | 0.027115 | 0.0 | 2.85 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.09 Other | | 0.08308 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277607 -515.70415 -515.70415 223.1747 -11.10835 138.07001 542.56243 -515.70415 0 1277700 -515.70486 -515.70486 2.3869248 2.9643716 2.1298311 2.0665718 -515.70486 0 1277800 -515.70487 -515.70487 -0.54034532 -0.97578803 0.57725114 -1.2224991 -515.70487 0 1277900 -515.70487 -515.70487 -0.38971712 -0.21646525 -0.26755005 -0.68513606 -515.70487 0 1278000 -515.70487 -515.70487 -0.045886249 -0.18543524 0.028787547 0.018988946 -515.70487 0 1278031 -515.70487 -515.70487 0.0005230557 -0.18645456 -0.030422448 0.21844618 -515.70487 0 Loop time of 0.452226 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704153131 -515.704869225 -515.704869225 Force two-norm initial, final = 0.458597 0.000229651 Force max component initial, final = 0.429071 0.000172749 Final line search alpha, max atom move = 1 0.000172749 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38221 | 0.38221 | 0.38221 | 0.0 | 84.52 Neigh | 0.017938 | 0.017938 | 0.017938 | 0.0 | 3.97 Comm | 0.012952 | 0.012952 | 0.012952 | 0.0 | 2.86 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.10 Other | | 0.0386 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1278031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278031 -515.69101 -515.69101 108.84486 -54.005018 67.123763 313.41585 -515.69101 0 1278100 -515.6912 -515.6912 6.2232531 9.1605337 6.3608344 3.1483912 -515.6912 0 1278200 -515.6912 -515.6912 -0.059076363 -0.7138123 0.29918012 0.23740309 -515.6912 0 1278300 -515.6912 -515.6912 0.05364749 0.47506188 -0.12553793 -0.18858148 -515.6912 0 1278400 -515.6912 -515.6912 -0.4238644 -0.60450483 -0.29360126 -0.37348712 -515.6912 0 1278500 -515.6912 -515.6912 -0.00038168907 0.030301965 -0.012575342 -0.01887169 -515.6912 0 1278554 -515.6912 -515.6912 0.00013388214 -0.00064315152 0.0017473472 -0.0007025493 -515.6912 0 Loop time of 0.567367 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.691011194 -515.69120477 -515.69120477 Force two-norm initial, final = 0.262961 1.85033e-06 Force max component initial, final = 0.247892 1.38214e-06 Final line search alpha, max atom move = 1 1.38214e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48709 | 0.48709 | 0.48709 | 0.0 | 85.85 Neigh | 0.013618 | 0.013618 | 0.013618 | 0.0 | 2.40 Comm | 0.015939 | 0.015939 | 0.015939 | 0.0 | 2.81 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.10 Other | | 0.05006 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1278554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278554 -515.69046 -515.69046 51.875159 31.39991 6.2134067 118.01216 -515.69046 0 1278600 -515.69048 -515.69048 -4.6562351 -5.7720769 -0.49613867 -7.7004898 -515.69048 0 1278700 -515.69048 -515.69048 -0.094788141 -0.2205427 0.15229935 -0.21612107 -515.69048 0 1278800 -515.69048 -515.69048 -0.0071483005 -0.015418943 -0.0013395004 -0.0046864586 -515.69048 0 1278900 -515.69048 -515.69048 -0.0035331744 -0.0021697796 -0.0050396604 -0.0033900831 -515.69048 0 1278998 -515.69048 -515.69048 -4.0994607e-06 1.3120861e-05 9.1919389e-06 -3.4611182e-05 -515.69048 0 Loop time of 0.441813 on 1 procs for 444 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690461993 -515.690477489 -515.690477489 Force two-norm initial, final = 0.0973435 3.03112e-08 Force max component initial, final = 0.0933467 2.7377e-08 Final line search alpha, max atom move = 1 2.7377e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38713 | 0.38713 | 0.38713 | 0.0 | 87.62 Neigh | 0.0042498 | 0.0042498 | 0.0042498 | 0.0 | 0.96 Comm | 0.011905 | 0.011905 | 0.011905 | 0.0 | 2.69 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.09 Other | | 0.03804 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278998 -515.70239 -515.70239 -23.798742 100.92248 -63.723888 -108.59482 -515.70239 0 1279000 -515.7024 -515.7024 -59.685635 -102.0025 -45.707324 -31.34708 -515.7024 0 1279100 -515.70251 -515.70251 -0.1178757 -0.3020605 0.34581679 -0.3973834 -515.70251 0 1279200 -515.70251 -515.70251 0.087470923 0.22937489 -0.090515756 0.12355363 -515.70251 0 1279300 -515.70251 -515.70251 -0.0022144912 -0.0010207316 0.0093051761 -0.014927918 -515.70251 0 1279400 -515.70251 -515.70251 -3.4467494e-05 -0.00060378587 0.0011197734 -0.00061938999 -515.70251 0 1279500 -515.70251 -515.70251 -7.1484439e-09 -1.6590277e-08 -1.2259907e-08 7.4048524e-09 -515.70251 0 1279533 -515.70251 -515.70251 2.2547651e-10 1.1964087e-08 -1.1870011e-08 5.8235262e-10 -515.70251 0 Loop time of 0.538472 on 1 procs for 535 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702388076 -515.702505411 -515.702505411 Force two-norm initial, final = 0.14034 1.50817e-11 Force max component initial, final = 0.0859003 9.46321e-12 Final line search alpha, max atom move = 1 9.46321e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47011 | 0.47011 | 0.47011 | 0.0 | 87.30 Neigh | 0.0069191 | 0.0069191 | 0.0069191 | 0.0 | 1.28 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 2.69 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.09 Other | | 0.04631 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279533 -515.72783 -515.72783 -143.53268 28.559439 -131.48291 -327.67456 -515.72783 0 1279600 -515.72839 -515.72839 2.5055043 5.0256451 1.8949208 0.59594719 -515.72839 0 1279700 -515.7284 -515.7284 0.082198348 0.15505985 -0.40257404 0.49410923 -515.7284 0 1279800 -515.7284 -515.7284 0.11145956 -0.71767957 0.17973958 0.87231865 -515.7284 0 1279900 -515.7284 -515.7284 0.88482526 0.59544925 1.5308944 0.52813218 -515.7284 0 1280000 -515.7284 -515.7284 0.00088178835 0.0020933553 0.0084772063 -0.0079251965 -515.7284 0 1280100 -515.7284 -515.7284 0.0002388434 -0.00124137 0.00017763798 0.0017802623 -515.7284 0 1280200 -515.7284 -515.7284 2.7089842e-05 3.7315651e-05 2.8995803e-05 1.4958074e-05 -515.7284 0 1280300 -515.7284 -515.7284 1.1920844e-06 2.1318187e-06 2.7654894e-07 1.1678857e-06 -515.7284 0 1280349 -515.7284 -515.7284 -2.2044165e-08 -1.8700203e-08 -2.4592514e-08 -2.2839776e-08 -515.7284 0 Loop time of 0.894569 on 1 procs for 816 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.727827874 -515.72839891 -515.72839891 Force two-norm initial, final = 0.30414 3.96938e-11 Force max component initial, final = 0.259189 1.94506e-11 Final line search alpha, max atom move = 1 1.94506e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76992 | 0.76992 | 0.76992 | 0.0 | 86.07 Neigh | 0.019691 | 0.019691 | 0.019691 | 0.0 | 2.20 Comm | 0.024786 | 0.024786 | 0.024786 | 0.0 | 2.77 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.10 Other | | 0.07908 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1280349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280349 -515.76656 -515.76656 -188.02679 88.311956 -189.17967 -463.21266 -515.76656 0 1280400 -515.76764 -515.76764 46.376556 39.667833 62.515277 36.946557 -515.76764 0 1280500 -515.76767 -515.76767 5.9314952 3.7820159 6.5781534 7.4343163 -515.76767 0 1280600 -515.76767 -515.76767 0.19430504 -0.071677112 0.074747773 0.57984445 -515.76767 0 1280700 -515.76767 -515.76767 0.01296344 0.011032552 0.016209251 0.011648517 -515.76767 0 1280793 -515.76767 -515.76767 0.00033324966 0.00043483777 0.00042880362 0.00013610758 -515.76767 0 Loop time of 0.521948 on 1 procs for 444 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766563464 -515.767670982 -515.767670982 Force two-norm initial, final = 0.433144 5.20033e-07 Force max component initial, final = 0.366358 3.43851e-07 Final line search alpha, max atom move = 1 3.43851e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43465 | 0.43465 | 0.43465 | 0.0 | 83.28 Neigh | 0.024962 | 0.024962 | 0.024962 | 0.0 | 4.78 Comm | 0.015458 | 0.015458 | 0.015458 | 0.0 | 2.96 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.10 Other | | 0.04629 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1280793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280793 -515.81746 -515.81746 -252.65842 114.27768 -254.13156 -618.12138 -515.81746 0 1280800 -515.81869 -515.81869 -79.025759 -95.00713 -82.9071 -59.163049 -515.81869 0 1280900 -515.81916 -515.81916 -16.165485 -25.997737 -2.4941941 -20.004526 -515.81916 0 1281000 -515.81917 -515.81917 -0.13249414 -1.1008769 -3.0727058 3.7761003 -515.81917 0 1281100 -515.81917 -515.81917 1.482509 2.5723385 0.51721276 1.3579756 -515.81917 0 1281200 -515.81917 -515.81917 -0.87662764 -1.6193006 -0.20375955 -0.80682276 -515.81917 0 1281300 -515.81917 -515.81917 -0.026565596 -0.022105911 -0.073124023 0.015533146 -515.81917 0 1281355 -515.81917 -515.81917 0.036108592 0.030744042 0.040879178 0.036702555 -515.81917 0 Loop time of 0.665061 on 1 procs for 562 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 = -515.817460347 -515.819170898 -515.819170898 Force two-norm initial, final = 0.572 6.22469e-05 Force max component initial, final = 0.488802 3.23222e-05 Final line search alpha, max atom move = 1 3.23222e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55626 | 0.55626 | 0.55626 | 0.0 | 83.64 Neigh | 0.034165 | 0.034165 | 0.034165 | 0.0 | 5.14 Comm | 0.018634 | 0.018634 | 0.018634 | 0.0 | 2.80 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05526 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281355 -515.87542 -515.87542 -277.70361 220.33194 -307.90748 -745.5353 -515.87542 0 1281400 -515.87751 -515.87751 -4.2633479 5.6740257 -5.8910703 -12.572999 -515.87751 0 1281500 -515.8776 -515.8776 -2.5071286 -2.2891809 -3.3199789 -1.9122261 -515.8776 0 1281600 -515.8776 -515.8776 -0.043059597 -0.027359889 -0.077988441 -0.023830461 -515.8776 0 1281700 -515.8776 -515.8776 -0.0020952841 0.0053033703 0.0027867018 -0.014375924 -515.8776 0 1281740 -515.8776 -515.8776 0.0002263778 -0.005175376 0.0072503528 -0.0013958435 -515.8776 0 Loop time of 0.423728 on 1 procs for 385 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.875417604 -515.877598171 -515.877598171 Force two-norm initial, final = 0.695788 1.04769e-05 Force max component initial, final = 0.58945 5.7317e-06 Final line search alpha, max atom move = 1 5.7317e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34751 | 0.34751 | 0.34751 | 0.0 | 82.01 Neigh | 0.028446 | 0.028446 | 0.028446 | 0.0 | 6.71 Comm | 0.012648 | 0.012648 | 0.012648 | 0.0 | 2.98 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.09 Other | | 0.03467 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1281740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281740 -515.93312 -515.93312 -230.39821 324.78182 -340.40883 -675.56763 -515.93312 0 1281800 -515.93498 -515.93498 -17.57719 -22.896122 -37.02592 7.1904731 -515.93498 0 1281900 -515.93504 -515.93504 0.93314548 2.7943662 -0.094013241 0.099083484 -515.93504 0 1282000 -515.93504 -515.93504 0.31097225 0.17538973 -1.2056786 1.9632056 -515.93504 0 1282100 -515.93504 -515.93504 0.18178776 -0.9112386 -0.52448026 1.9810821 -515.93504 0 1282200 -515.93504 -515.93504 -0.025772815 -0.034026411 -0.021891157 -0.021400876 -515.93504 0 1282300 -515.93504 -515.93504 -0.00072761984 0.00042912522 -0.0010704668 -0.0015415179 -515.93504 0 1282400 -515.93504 -515.93504 -3.1361523e-07 2.797913e-07 -3.2900078e-08 -1.1877369e-06 -515.93504 0 1282408 -515.93504 -515.93504 -1.7559293e-07 -5.1802901e-08 -1.6404031e-06 1.1654272e-06 -515.93504 0 Loop time of 0.7412 on 1 procs for 668 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933122441 -515.935044017 -515.935044017 Force two-norm initial, final = 0.682322 2.247e-09 Force max component initial, final = 0.534023 1.29664e-09 Final line search alpha, max atom move = 1 1.29664e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62122 | 0.62122 | 0.62122 | 0.0 | 83.81 Neigh | 0.03449 | 0.03449 | 0.03449 | 0.0 | 4.65 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 2.92 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.09 Other | | 0.06301 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1282408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282408 -515.98074 -515.98074 -169.79873 389.13913 -360.58157 -537.95375 -515.98074 0 1282500 -515.98204 -515.98204 24.134247 33.395433 14.956682 24.050627 -515.98204 0 1282600 -515.98206 -515.98206 0.49952237 2.383319 1.4150096 -2.2997615 -515.98206 0 1282700 -515.98206 -515.98206 0.24425296 -0.046652209 0.73762007 0.041791013 -515.98206 0 1282800 -515.98206 -515.98206 0.00031911887 0.00031518062 0.00034291181 0.00029926419 -515.98206 0 1282835 -515.98206 -515.98206 -7.001994e-06 3.5871459e-06 -1.8231501e-05 -6.3616265e-06 -515.98206 0 Loop time of 0.504723 on 1 procs for 427 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 = -515.980741644 -515.982057763 -515.982057763 Force two-norm initial, final = 0.619639 2.38108e-08 Force max component initial, final = 0.425171 1.44094e-08 Final line search alpha, max atom move = 1 1.44094e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4154 | 0.4154 | 0.4154 | 0.0 | 82.30 Neigh | 0.032166 | 0.032166 | 0.032166 | 0.0 | 6.37 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 2.93 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.09 Other | | 0.0418 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1282835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282835 -516.00912 -516.00912 -104.52866 405.14445 -364.50152 -354.22891 -516.00912 0 1282900 -516.00963 -516.00963 20.877999 9.280854 13.82772 39.525423 -516.00963 0 1283000 -516.00964 -516.00964 -0.36380132 -0.29202495 -0.3277681 -0.4716109 -516.00964 0 1283100 -516.00964 -516.00964 0.71886526 0.59827515 0.53174784 1.0265728 -516.00964 0 1283200 -516.00964 -516.00964 -0.35546189 -0.30392449 -0.055871775 -0.7065894 -516.00964 0 1283300 -516.00964 -516.00964 -0.00021921791 -0.00085393043 -0.00049587616 0.00069215286 -516.00964 0 1283400 -516.00964 -516.00964 -1.4972907e-05 0.00035325246 -5.1980718e-05 -0.00034619047 -516.00964 0 1283442 -516.00964 -516.00964 -3.1520127e-05 -3.7115665e-05 -2.9167757e-05 -2.8276958e-05 -516.00964 0 Loop time of 0.709217 on 1 procs for 607 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 = -516.009123346 -516.009639752 -516.009639752 Force two-norm initial, final = 0.522466 4.57183e-08 Force max component initial, final = 0.320161 2.93212e-08 Final line search alpha, max atom move = 1 2.93212e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59239 | 0.59239 | 0.59239 | 0.0 | 83.53 Neigh | 0.031865 | 0.031865 | 0.031865 | 0.0 | 4.49 Comm | 0.01749 | 0.01749 | 0.01749 | 0.0 | 2.47 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.08 Other | | 0.06675 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1283442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283442 -516.00787 -516.00787 25.996289 400.05133 -338.54426 16.481799 -516.00787 0 1283500 -516.00792 -516.00792 -0.018350227 -0.24265719 0.032547253 0.15505925 -516.00792 0 1283600 -516.00792 -516.00792 -0.17747586 -0.19758143 -0.048061541 -0.28678461 -516.00792 0 1283700 -516.00792 -516.00792 0.056558148 0.11410552 0.040016494 0.015552432 -516.00792 0 1283780 -516.00792 -516.00792 0.054909674 0.087152018 0.035146675 0.04243033 -516.00792 0 Loop time of 0.312271 on 1 procs for 338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.00786539 -516.007924797 -516.007924797 Force two-norm initial, final = 0.414554 8.44344e-05 Force max component initial, final = 0.31611 6.88532e-05 Final line search alpha, max atom move = 1 6.88532e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27725 | 0.27725 | 0.27725 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083342 | 0.0083342 | 0.0083342 | 0.0 | 2.67 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.10 Other | | 0.02632 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1283780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283780 -515.96879 -515.96879 155.97616 333.11282 -288.90966 423.72532 -515.96879 0 1283800 -515.96959 -515.96959 34.204537 38.743778 6.5637786 57.306055 -515.96959 0 1283900 -515.96967 -515.96967 3.7608136 0.45134737 6.520312 4.3107815 -515.96967 0 1284000 -515.96967 -515.96967 -0.67422063 0.14407188 0.31570893 -2.4824427 -515.96967 0 1284100 -515.96967 -515.96967 -0.60573083 0.026487775 -0.01598222 -1.827698 -515.96967 0 1284164 -515.96967 -515.96967 0.085259878 0.091664654 0.089884171 0.074230809 -515.96967 0 Loop time of 0.394602 on 1 procs for 384 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.968794423 -515.969668359 -515.969668359 Force two-norm initial, final = 0.50455 0.000142412 Force max component initial, final = 0.334822 7.24322e-05 Final line search alpha, max atom move = 1 7.24322e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33351 | 0.33351 | 0.33351 | 0.0 | 84.52 Neigh | 0.016875 | 0.016875 | 0.016875 | 0.0 | 4.28 Comm | 0.011191 | 0.011191 | 0.011191 | 0.0 | 2.84 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.10 Other | | 0.03257 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1284164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284164 -515.89264 -515.89264 291.80338 245.71432 -223.00746 852.70326 -515.89264 0 1284200 -515.89566 -515.89566 80.077403 23.58487 61.610401 155.03694 -515.89566 0 1284300 -515.89579 -515.89579 -0.3632902 -0.10859176 0.068468045 -1.0497469 -515.89579 0 1284400 -515.8958 -515.8958 -2.2936224 -1.7114331 -2.4803159 -2.689118 -515.8958 0 1284500 -515.8958 -515.8958 -0.48740879 0.10548026 -0.6130546 -0.95465203 -515.8958 0 1284600 -515.8958 -515.8958 -0.48713524 -0.99011179 0.064226698 -0.53552065 -515.8958 0 1284700 -515.8958 -515.8958 -0.003245626 0.00029067485 -0.010571767 0.00054421391 -515.8958 0 1284800 -515.8958 -515.8958 -0.0095764267 -0.011116506 -0.0062577976 -0.011354977 -515.8958 0 1284887 -515.8958 -515.8958 2.6263235e-05 0.00039752273 0.00044293528 -0.0007616683 -515.8958 0 Loop time of 0.741427 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.892643856 -515.895796334 -515.895796334 Force two-norm initial, final = 0.775826 1.83807e-06 Force max component initial, final = 0.67387 6.01878e-07 Final line search alpha, max atom move = 1 6.01878e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62859 | 0.62859 | 0.62859 | 0.0 | 84.78 Neigh | 0.029384 | 0.029384 | 0.029384 | 0.0 | 3.96 Comm | 0.021183 | 0.021183 | 0.021183 | 0.0 | 2.86 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.09 Other | | 0.06145 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1284887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284887 -515.78753 -515.78753 472.68168 181.06943 -125.30374 1362.2793 -515.78753 0 1284900 -515.79324 -515.79324 -376.85381 -160.45786 -705.29244 -264.81112 -515.79324 0 1285000 -515.79433 -515.79433 -0.53643384 30.561698 -6.7069133 -25.464086 -515.79433 0 1285100 -515.79435 -515.79435 -0.90242708 -2.0443988 -5.3561425 4.6932601 -515.79435 0 1285200 -515.79435 -515.79435 1.71536 1.0701444 0.47336986 3.6025658 -515.79435 0 1285300 -515.79436 -515.79436 0.34762357 0.30831435 0.62635064 0.10820571 -515.79436 0 1285400 -515.79436 -515.79436 0.021255474 -0.11781995 0.13071229 0.050874079 -515.79436 0 1285500 -515.79436 -515.79436 0.0074232427 -0.02229486 0.043027861 0.0015367273 -515.79436 0 Loop time of 0.627858 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 = -515.787531062 -515.794355127 -515.794355127 Force two-norm initial, final = 1.16439 4.634e-05 Force max component initial, final = 1.07681 3.40243e-05 Final line search alpha, max atom move = 1 3.40243e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52259 | 0.52259 | 0.52259 | 0.0 | 83.23 Neigh | 0.036064 | 0.036064 | 0.036064 | 0.0 | 5.74 Comm | 0.018166 | 0.018166 | 0.018166 | 0.0 | 2.89 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.09 Other | | 0.05036 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285500 -515.66685 -515.66685 563.87452 57.676419 -72.456005 1706.4032 -515.66685 0 1285600 -515.6767 -515.6767 -3.762724 -14.366308 -1.8332143 4.9113499 -515.6767 0 1285700 -515.67671 -515.67671 0.21207849 1.9603513 0.54632988 -1.8704457 -515.67671 0 1285800 -515.67671 -515.67671 0.29021418 0.2661365 0.46020118 0.14430487 -515.67671 0 1285888 -515.67671 -515.67671 -0.059861558 -0.053663892 -0.046585018 -0.079335764 -515.67671 0 Loop time of 0.433404 on 1 procs for 388 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.666845158 -515.676713966 -515.676713966 Force two-norm initial, final = 1.43632 8.44078e-05 Force max component initial, final = 1.34928 6.27235e-05 Final line search alpha, max atom move = 1 6.27235e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34938 | 0.34938 | 0.34938 | 0.0 | 80.61 Neigh | 0.035717 | 0.035717 | 0.035717 | 0.0 | 8.24 Comm | 0.013114 | 0.013114 | 0.013114 | 0.0 | 3.03 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.09 Other | | 0.03475 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1285888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285888 -515.54152 -515.54152 617.424 -28.257165 -16.620213 1897.1494 -515.54152 0 1285900 -515.5509 -515.5509 -302.97125 -1032.1037 -91.976667 215.16663 -515.5509 0 1286000 -515.55282 -515.55282 -2.9650994 -2.7172902 8.9807365 -15.158744 -515.55282 0 1286100 -515.55283 -515.55283 1.9748003 3.564699 1.0879802 1.2717216 -515.55283 0 1286200 -515.55283 -515.55283 1.0870585 1.3393673 1.4397111 0.482097 -515.55283 0 1286300 -515.55283 -515.55283 1.2090969 0.91960548 0.70261839 2.0050669 -515.55283 0 1286400 -515.55283 -515.55283 -0.94719193 -1.1958638 -0.66796372 -0.97774823 -515.55283 0 1286500 -515.55283 -515.55283 -0.27383901 -0.4963676 -0.046655744 -0.27849369 -515.55283 0 1286600 -515.55283 -515.55283 0.0028129097 0.15712558 -0.45331963 0.30463278 -515.55283 0 1286700 -515.55283 -515.55283 0.023944759 0.012021944 0.032466517 0.027345815 -515.55283 0 1286800 -515.55283 -515.55283 5.7511407e-05 -0.00032793912 -1.2602951e-05 0.00051307629 -515.55283 0 1286900 -515.55283 -515.55283 3.2470405e-05 6.7901222e-05 7.5283328e-06 2.1981659e-05 -515.55283 0 1287000 -515.55283 -515.55283 -5.9065999e-08 -2.9187674e-08 -5.7617152e-08 -9.0393172e-08 -515.55283 0 1287034 -515.55283 -515.55283 -1.3660143e-08 -1.8594901e-08 -9.1541396e-09 -1.3231387e-08 -515.55283 0 Loop time of 1.10239 on 1 procs for 1146 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.541521858 -515.552830012 -515.552830012 Force two-norm initial, final = 1.5898 2.83225e-11 Force max component initial, final = 1.50074 1.47184e-11 Final line search alpha, max atom move = 1 1.47184e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94678 | 0.94678 | 0.94678 | 0.0 | 85.88 Neigh | 0.033653 | 0.033653 | 0.033653 | 0.0 | 3.05 Comm | 0.030624 | 0.030624 | 0.030624 | 0.0 | 2.78 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.09 Other | | 0.09011 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1287034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287034 -515.42024 -515.42024 627.91141 -49.939558 30.878437 1902.7953 -515.42024 0 1287100 -515.43124 -515.43124 -69.194283 -191.25228 36.790799 -53.121363 -515.43124 0 1287200 -515.43146 -515.43146 -1.0174048 -0.53526655 -3.2665229 0.74957494 -515.43146 0 1287300 -515.43146 -515.43146 -2.270758 -2.0386508 -3.2148162 -1.558807 -515.43146 0 1287400 -515.43146 -515.43146 -0.044459346 -0.038099405 -0.052313908 -0.042964725 -515.43146 0 1287410 -515.43146 -515.43146 8.6644874e-05 -0.0024645979 -0.0021681395 0.004892672 -515.43146 0 Loop time of 0.397913 on 1 procs for 376 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.420243309 -515.431464088 -515.431464088 Force two-norm initial, final = 1.59524 6.22059e-06 Force max component initial, final = 1.50588 3.87173e-06 Final line search alpha, max atom move = 1 3.87173e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32471 | 0.32471 | 0.32471 | 0.0 | 81.60 Neigh | 0.029392 | 0.029392 | 0.029392 | 0.0 | 7.39 Comm | 0.0119 | 0.0119 | 0.0119 | 0.0 | 2.99 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.08 Other | | 0.0315 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 65 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 : 1287410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287410 -515.30937 -515.30937 617.18755 -59.390762 70.019779 1840.9336 -515.30937 0 1287500 -515.31946 -515.31946 -18.321038 -9.9736063 -27.97416 -17.015346 -515.31946 0 1287600 -515.31957 -515.31957 -0.98421004 0.83576505 0.88875596 -4.6771511 -515.31957 0 1287700 -515.31958 -515.31958 -1.8616777 1.2865039 -3.242474 -3.6290629 -515.31958 0 1287800 -515.31958 -515.31958 0.1738842 0.23433416 0.11741444 0.16990401 -515.31958 0 1287900 -515.31958 -515.31958 0.032468984 -0.012271406 0.035029588 0.074648768 -515.31958 0 1288000 -515.31958 -515.31958 0.06478757 0.14589842 0.082867205 -0.034402915 -515.31958 0 1288062 -515.31958 -515.31958 0.026483204 -0.014377555 0.038818883 0.055008284 -515.31958 0 Loop time of 0.651368 on 1 procs for 652 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.309366754 -515.319576264 -515.319576264 Force two-norm initial, final = 1.54212 5.88283e-05 Force max component initial, final = 1.4576 4.35507e-05 Final line search alpha, max atom move = 1 4.35507e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54625 | 0.54625 | 0.54625 | 0.0 | 83.86 Neigh | 0.033909 | 0.033909 | 0.033909 | 0.0 | 5.21 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 2.88 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.09 Other | | 0.05176 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288062 -515.21051 -515.21051 495.01113 -157.01385 -2.4255407 1644.4728 -515.21051 0 1288100 -515.2183 -515.2183 -29.914653 -48.428622 34.729469 -76.044805 -515.2183 0 1288200 -515.21859 -515.21859 -11.951458 10.928992 -20.641591 -26.141775 -515.21859 0 1288300 -515.2186 -515.2186 2.981579 0.87489755 2.2398528 5.8299868 -515.2186 0 1288400 -515.2186 -515.2186 -0.40650066 0.46609322 0.67648938 -2.3620846 -515.2186 0 1288500 -515.2186 -515.2186 -0.016564828 0.0097497821 -0.022506359 -0.036937908 -515.2186 0 1288600 -515.2186 -515.2186 -0.057624628 -0.10025375 -0.021313233 -0.051306897 -515.2186 0 1288700 -515.2186 -515.2186 -0.0019282292 0.0019182463 -0.0092588857 0.0015559518 -515.2186 0 1288800 -515.2186 -515.2186 -0.0017654199 -0.0014977825 -0.0013540659 -0.0024444112 -515.2186 0 1288823 -515.2186 -515.2186 4.0833626e-05 -0.0001039578 3.1779343e-05 0.00019467934 -515.2186 0 Loop time of 0.789888 on 1 procs for 761 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.210505408 -515.218599854 -515.218599854 Force two-norm initial, final = 1.38047 1.92222e-07 Force max component initial, final = 1.30264 1.54197e-07 Final line search alpha, max atom move = 1 1.54197e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6657 | 0.6657 | 0.6657 | 0.0 | 84.28 Neigh | 0.038852 | 0.038852 | 0.038852 | 0.0 | 4.92 Comm | 0.022082 | 0.022082 | 0.022082 | 0.0 | 2.80 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.10 Other | | 0.06232 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288823 -515.12368 -515.12368 446.50107 -134.4925 12.745547 1461.2502 -515.12368 0 1288900 -515.12998 -515.12998 20.343047 -31.922461 32.372437 60.579165 -515.12998 0 1289000 -515.13004 -515.13004 -7.366042 -2.7265784 -8.4573723 -10.914175 -515.13004 0 1289100 -515.13004 -515.13004 1.2627457 2.0000173 0.24533787 1.5428819 -515.13004 0 1289200 -515.13004 -515.13004 0.16751801 -0.081076984 -0.020677161 0.60430816 -515.13004 0 1289300 -515.13004 -515.13004 0.04738846 0.03340757 0.07951254 0.029245272 -515.13004 0 1289400 -515.13004 -515.13004 0.11865351 0.22133054 -0.10763889 0.2422689 -515.13004 0 1289500 -515.13004 -515.13004 0.016953512 0.0036268067 0.016062192 0.031171539 -515.13004 0 1289521 -515.13004 -515.13004 -0.01260729 -0.019339287 -0.028796608 0.010314026 -515.13004 0 Loop time of 0.734191 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.123676221 -515.130040219 -515.130040219 Force two-norm initial, final = 1.22539 3.76627e-05 Force max component initial, final = 1.15795 2.28271e-05 Final line search alpha, max atom move = 1 2.28271e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61387 | 0.61387 | 0.61387 | 0.0 | 83.61 Neigh | 0.038054 | 0.038054 | 0.038054 | 0.0 | 5.18 Comm | 0.021331 | 0.021331 | 0.021331 | 0.0 | 2.91 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.09 Other | | 0.0601 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1289521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289521 -515.05055 -515.05055 392.55224 -95.783496 23.118709 1250.3215 -515.05055 0 1289600 -515.05516 -515.05516 -0.9596014 1.6087705 -7.3491 2.8615254 -515.05516 0 1289700 -515.05522 -515.05522 1.6759655 2.5367414 -1.655238 4.1463931 -515.05522 0 1289800 -515.05522 -515.05522 4.5737391 2.4955038 5.5506122 5.6751013 -515.05522 0 1289900 -515.05522 -515.05522 -0.0088248305 1.3302237 0.13376265 -1.4904608 -515.05522 0 1290000 -515.05522 -515.05522 -0.013365361 -0.017335934 -0.0072738112 -0.015486337 -515.05522 0 1290018 -515.05522 -515.05522 -0.0038530645 -0.0058546241 -0.005173516 -0.00053105328 -515.05522 0 Loop time of 0.552824 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.050550772 -515.055221226 -515.055221226 Force two-norm initial, final = 1.0468 1.46625e-05 Force max component initial, final = 0.991151 4.64282e-06 Final line search alpha, max atom move = 1 4.64282e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44107 | 0.44107 | 0.44107 | 0.0 | 79.79 Neigh | 0.049915 | 0.049915 | 0.049915 | 0.0 | 9.03 Comm | 0.017118 | 0.017118 | 0.017118 | 0.0 | 3.10 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.09 Other | | 0.04411 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 111 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 : 1290018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290018 -514.99165 -514.99165 338.04269 -43.267969 30.435573 1026.9605 -514.99165 0 1290100 -514.99478 -514.99478 1.9791274 -7.4246321 1.7819547 11.58006 -514.99478 0 1290200 -514.99482 -514.99482 1.1190598 3.3988542 -0.078650296 0.036975569 -514.99482 0 1290300 -514.99482 -514.99482 0.14032455 -0.069312161 0.3463873 0.14389852 -514.99482 0 1290400 -514.99482 -514.99482 0.028860348 0.30208428 -0.026092893 -0.18941034 -514.99482 0 1290406 -514.99482 -514.99482 0.012542259 0.034019344 -0.044924665 0.048532097 -514.99482 0 Loop time of 0.408022 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.991646474 -514.99482377 -514.99482377 Force two-norm initial, final = 0.858068 7.15807e-05 Force max component initial, final = 0.814348 3.84837e-05 Final line search alpha, max atom move = 1 3.84837e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33837 | 0.33837 | 0.33837 | 0.0 | 82.93 Neigh | 0.02369 | 0.02369 | 0.02369 | 0.0 | 5.81 Comm | 0.011977 | 0.011977 | 0.011977 | 0.0 | 2.94 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.09 Other | | 0.03354 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1290406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290406 -514.94727 -514.94727 286.95643 22.700439 36.361682 801.80716 -514.94727 0 1290500 -514.94923 -514.94923 0.51118871 2.0080747 -5.4007536 4.9262451 -514.94923 0 1290600 -514.94924 -514.94924 0.20135323 0.1970189 0.51585969 -0.1088189 -514.94924 0 1290700 -514.94924 -514.94924 0.57600845 0.73681992 0.55829673 0.43290871 -514.94924 0 1290800 -514.94924 -514.94924 -0.12196898 -0.17551685 -0.11071808 -0.079671999 -514.94924 0 1290900 -514.94924 -514.94924 -0.0097271274 0.024611163 -0.032815483 -0.020977061 -514.94924 0 1291000 -514.94924 -514.94924 -0.0013838993 -0.0022553437 -0.00019969861 -0.0016966555 -514.94924 0 1291100 -514.94924 -514.94924 -0.00063240456 -0.00077287314 -0.00039223355 -0.00073210701 -514.94924 0 1291129 -514.94924 -514.94924 7.2725685e-06 0.00010730756 -0.00011602315 3.0533287e-05 -514.94924 0 Loop time of 0.937892 on 1 procs for 723 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 = -514.947273427 -514.949235505 -514.949235505 Force two-norm initial, final = 0.669763 1.9496e-07 Force max component initial, final = 0.635985 9.20496e-08 Final line search alpha, max atom move = 1 9.20496e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78259 | 0.78259 | 0.78259 | 0.0 | 83.44 Neigh | 0.041581 | 0.041581 | 0.041581 | 0.0 | 4.43 Comm | 0.027207 | 0.027207 | 0.027207 | 0.0 | 2.90 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.011439 | 0.011439 | 0.011439 | 0.0 | 1.22 Other | | 0.07493 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1291129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291129 -514.91774 -514.91774 242.31788 102.87431 42.176088 581.90324 -514.91774 0 1291200 -514.91877 -514.91877 2.3946452 2.9339401 3.0751615 1.1748338 -514.91877 0 1291300 -514.91879 -514.91879 -1.2097531 2.0115392 -4.0595882 -1.5812102 -514.91879 0 1291400 -514.91879 -514.91879 -0.20622502 -0.38727626 -0.51841354 0.28701474 -514.91879 0 1291500 -514.91879 -514.91879 0.0059353713 0.023462414 0.014613705 -0.020270005 -514.91879 0 1291600 -514.91879 -514.91879 0.00016796662 -0.00065367229 0.00037787481 0.00077969733 -514.91879 0 1291700 -514.91879 -514.91879 0.00030687099 0.00045986465 0.00020327525 0.00025747306 -514.91879 0 1291800 -514.91879 -514.91879 8.9887065e-08 2.1227815e-07 1.7369186e-07 -1.1630882e-07 -514.91879 0 1291876 -514.91879 -514.91879 -1.3767319e-08 -1.3790676e-08 -5.3776755e-09 -2.2133604e-08 -514.91879 0 Loop time of 0.719314 on 1 procs for 747 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.917736745 -514.918786549 -514.918786549 Force two-norm initial, final = 0.493182 2.23309e-11 Force max component initial, final = 0.461668 1.75608e-11 Final line search alpha, max atom move = 1 1.75608e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62356 | 0.62356 | 0.62356 | 0.0 | 86.69 Neigh | 0.016084 | 0.016084 | 0.016084 | 0.0 | 2.24 Comm | 0.019783 | 0.019783 | 0.019783 | 0.0 | 2.75 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.09 Other | | 0.05909 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1291876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291876 -514.90223 -514.90223 78.026337 -33.974397 -11.010646 279.06405 -514.90223 0 1291900 -514.90245 -514.90245 8.9100327 36.583822 19.328291 -29.182015 -514.90245 0 1292000 -514.90248 -514.90248 0.13765896 -0.26971054 -0.60844277 1.2911302 -514.90248 0 1292100 -514.90248 -514.90248 0.64005885 0.78328627 0.18757544 0.94931485 -514.90248 0 1292200 -514.90248 -514.90248 1.0154604 1.9069817 0.65405806 0.48534145 -514.90248 0 1292283 -514.90248 -514.90248 0.051721816 0.038755423 0.037724464 0.078685562 -514.90248 0 Loop time of 0.411342 on 1 procs for 407 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.902230053 -514.902480159 -514.902480159 Force two-norm initial, final = 0.234706 0.000106598 Force max component initial, final = 0.221446 6.24386e-05 Final line search alpha, max atom move = 1 6.24386e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34438 | 0.34438 | 0.34438 | 0.0 | 83.72 Neigh | 0.020998 | 0.020998 | 0.020998 | 0.0 | 5.10 Comm | 0.011901 | 0.011901 | 0.011901 | 0.0 | 2.89 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.09 Other | | 0.03362 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1292283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292283 -514.89887 -514.89887 12.608318 -4.6324449 -13.638384 56.095782 -514.89887 0 1292300 -514.89887 -514.89887 -2.1598793 -4.6802586 -4.327667 2.5282876 -514.89887 0 1292400 -514.89888 -514.89888 -0.17000443 -0.21767561 -0.1443478 -0.1479899 -514.89888 0 1292500 -514.89888 -514.89888 -0.1836472 -0.2340597 -0.082238691 -0.2346432 -514.89888 0 1292600 -514.89888 -514.89888 -0.019843665 -0.0027952937 -0.047240061 -0.0094956406 -514.89888 0 1292700 -514.89888 -514.89888 -0.0048675061 -0.0048451925 -0.0047919525 -0.0049653732 -514.89888 0 1292800 -514.89888 -514.89888 -2.3618342e-05 -4.3907447e-05 -1.9807197e-05 -7.1403826e-06 -514.89888 0 1292900 -514.89888 -514.89888 -3.726733e-07 1.206196e-07 -3.6237044e-07 -8.7626907e-07 -514.89888 0 1292939 -514.89888 -514.89888 5.8496561e-08 -1.0048666e-07 1.7648422e-07 9.9492123e-08 -514.89888 0 Loop time of 0.608471 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.898865665 -514.898876277 -514.898876277 Force two-norm initial, final = 0.0483138 1.94515e-10 Force max component initial, final = 0.044517 1.40058e-10 Final line search alpha, max atom move = 1 1.40058e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53467 | 0.53467 | 0.53467 | 0.0 | 87.87 Neigh | 0.0049763 | 0.0049763 | 0.0049763 | 0.0 | 0.82 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 2.71 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.05162 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1292939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292939 -514.90791 -514.90791 -34.89639 45.242555 -0.31048004 -149.62124 -514.90791 0 1293000 -514.90798 -514.90798 1.2670671 1.6785877 0.68987536 1.4327381 -514.90798 0 1293100 -514.90798 -514.90798 0.71368771 -0.56619946 2.8789956 -0.17173306 -514.90798 0 1293200 -514.90798 -514.90798 0.50018504 0.48025733 0.55648926 0.46380853 -514.90798 0 1293300 -514.90798 -514.90798 -0.10040438 -0.050978705 -0.38810906 0.13787463 -514.90798 0 1293362 -514.90798 -514.90798 -0.0039731286 -0.013928195 0.00056049241 0.0014483172 -514.90798 0 Loop time of 0.414613 on 1 procs for 423 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.907911196 -514.907984824 -514.907984824 Force two-norm initial, final = 0.129886 1.21025e-05 Force max component initial, final = 0.118739 1.10528e-05 Final line search alpha, max atom move = 1 1.10528e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35615 | 0.35615 | 0.35615 | 0.0 | 85.90 Neigh | 0.01157 | 0.01157 | 0.01157 | 0.0 | 2.79 Comm | 0.011464 | 0.011464 | 0.011464 | 0.0 | 2.76 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.10 Other | | 0.03496 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1293362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293362 -514.92961 -514.92961 -156.48651 -22.502305 -41.80746 -405.14976 -514.92961 0 1293400 -514.93013 -514.93013 -9.4146364 -15.538979 0.50131754 -13.206248 -514.93013 0 1293500 -514.93015 -514.93015 -0.26293447 -2.0329562 -0.035298891 1.2794517 -514.93015 0 1293600 -514.93015 -514.93015 0.22335189 0.28125657 -0.10420848 0.49300757 -514.93015 0 1293700 -514.93015 -514.93015 0.017722564 -0.013736778 0.052477513 0.014426956 -514.93015 0 1293800 -514.93015 -514.93015 -9.8782366e-05 -0.00017108252 6.1108266e-05 -0.00018637284 -514.93015 0 1293869 -514.93015 -514.93015 -3.1071318e-05 -3.3395574e-05 -3.7582076e-05 -2.2236303e-05 -514.93015 0 Loop time of 0.467549 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.929610173 -514.930151816 -514.930151816 Force two-norm initial, final = 0.339981 7.80642e-08 Force max component initial, final = 0.321515 2.98203e-08 Final line search alpha, max atom move = 1 2.98203e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40105 | 0.40105 | 0.40105 | 0.0 | 85.78 Neigh | 0.014785 | 0.014785 | 0.014785 | 0.0 | 3.16 Comm | 0.013071 | 0.013071 | 0.013071 | 0.0 | 2.80 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.09 Other | | 0.03814 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293869 -514.96598 -514.96598 -250.95279 -54.459933 -59.645182 -638.75325 -514.96598 0 1293900 -514.96726 -514.96726 -36.110976 -36.632409 -0.46774589 -71.232772 -514.96726 0 1294000 -514.96735 -514.96735 1.204015 6.7214876 -3.0815849 -0.027857744 -514.96735 0 1294100 -514.96735 -514.96735 1.9150125 1.6836956 -2.0415271 6.1028691 -514.96735 0 1294200 -514.96735 -514.96735 -0.14157903 0.47211078 -0.072684586 -0.82416327 -514.96735 0 1294300 -514.96735 -514.96735 -0.011255284 -0.0088459001 -0.021845171 -0.0030747798 -514.96735 0 1294387 -514.96735 -514.96735 5.0066317e-05 0.00034637908 -0.00051724095 0.00032106082 -514.96735 0 Loop time of 0.545136 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.965981724 -514.967348004 -514.967348004 Force two-norm initial, final = 0.53678 6.04068e-07 Force max component initial, final = 0.506828 4.10329e-07 Final line search alpha, max atom move = 1 4.10329e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44045 | 0.44045 | 0.44045 | 0.0 | 80.80 Neigh | 0.043077 | 0.043077 | 0.043077 | 0.0 | 7.90 Comm | 0.016669 | 0.016669 | 0.016669 | 0.0 | 3.06 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.10 Other | | 0.04432 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1294387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294387 -515.0173 -515.0173 -287.96511 16.311658 -53.60945 -826.59754 -515.0173 0 1294400 -515.01921 -515.01921 -65.984546 22.442119 -64.226548 -156.16921 -515.01921 0 1294500 -515.01963 -515.01963 -5.1944368 9.4233134 -4.4209888 -20.585635 -515.01963 0 1294600 -515.01963 -515.01963 2.9593446 0.95651042 4.9562688 2.9652546 -515.01963 0 1294700 -515.01963 -515.01963 -0.57676452 -1.9240672 0.59617043 -0.40239675 -515.01963 0 1294800 -515.01963 -515.01963 0.088779762 0.16609638 -0.064660986 0.16490389 -515.01963 0 1294900 -515.01963 -515.01963 0.073964214 0.07819602 0.050619107 0.093077515 -515.01963 0 1295000 -515.01963 -515.01963 0.00073704627 -0.0013025398 -0.0001908299 0.0037045085 -515.01963 0 1295100 -515.01963 -515.01963 -5.7961299e-06 0.00076632217 -0.0011258035 0.00034209291 -515.01963 0 1295200 -515.01963 -515.01963 -1.9575938e-08 3.7622241e-09 -1.8500404e-07 1.22514e-07 -515.01963 0 1295300 -515.01963 -515.01963 4.4747806e-09 -3.728943e-08 2.3197805e-09 4.8393992e-08 -515.01963 0 Loop time of 0.89803 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.017301348 -515.019634498 -515.019634498 Force two-norm initial, final = 0.691648 4.87029e-11 Force max component initial, final = 0.655736 3.8391e-11 Final line search alpha, max atom move = 1 3.8391e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75067 | 0.75067 | 0.75067 | 0.0 | 83.59 Neigh | 0.045914 | 0.045914 | 0.045914 | 0.0 | 5.11 Comm | 0.026326 | 0.026326 | 0.026326 | 0.0 | 2.93 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.09 Other | | 0.07414 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1295300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295300 -515.08315 -515.08315 -327.43606 73.231445 -47.152289 -1008.3873 -515.08315 0 1295400 -515.08666 -515.08666 -14.352805 0.28833477 -14.667851 -28.6789 -515.08666 0 1295500 -515.08669 -515.08669 -1.1511637 -7.1945008 4.8371712 -1.0961616 -515.08669 0 1295600 -515.0867 -515.0867 -0.32400439 -0.57073184 -1.6368545 1.2355732 -515.0867 0 1295700 -515.0867 -515.0867 -0.94341479 -1.0160381 -0.54831472 -1.2658915 -515.0867 0 1295800 -515.0867 -515.0867 -0.0080426027 -0.0010855033 -0.0068802376 -0.016162067 -515.0867 0 1295809 -515.0867 -515.0867 0.0084807567 0.013796855 0.0038234107 0.0078220046 -515.0867 0 Loop time of 0.557282 on 1 procs for 509 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.083151617 -515.086695324 -515.086695324 Force two-norm initial, final = 0.845454 1.43462e-05 Force max component initial, final = 0.799747 1.09384e-05 Final line search alpha, max atom move = 1 1.09384e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44653 | 0.44653 | 0.44653 | 0.0 | 80.13 Neigh | 0.050332 | 0.050332 | 0.050332 | 0.0 | 9.03 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 3.02 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.08 Other | | 0.04301 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1295809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295809 -515.16311 -515.16311 -366.60999 117.39292 -39.022341 -1178.2006 -515.16311 0 1295900 -515.16793 -515.16793 18.975012 -0.2392535 28.30359 28.860698 -515.16793 0 1296000 -515.16805 -515.16805 -3.235045 1.4518133 -6.8425646 -4.3143837 -515.16805 0 1296100 -515.16805 -515.16805 0.72307756 2.0812651 1.5011527 -1.4131851 -515.16805 0 1296200 -515.16805 -515.16805 0.0075885855 -0.070363038 0.044575468 0.048553326 -515.16805 0 1296300 -515.16805 -515.16805 -0.0025123812 0.010471229 -0.026470275 0.0084619031 -515.16805 0 1296400 -515.16805 -515.16805 -0.00080332507 0.00091868071 -0.00062485821 -0.0027037977 -515.16805 0 1296475 -515.16805 -515.16805 6.2687222e-05 3.8200371e-05 0.00010232746 4.7533839e-05 -515.16805 0 Loop time of 0.670175 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.163105247 -515.168054121 -515.168054121 Force two-norm initial, final = 0.990189 9.51906e-08 Force max component initial, final = 0.93415 8.11068e-08 Final line search alpha, max atom move = 1 8.11068e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54177 | 0.54177 | 0.54177 | 0.0 | 80.84 Neigh | 0.055191 | 0.055191 | 0.055191 | 0.0 | 8.24 Comm | 0.020243 | 0.020243 | 0.020243 | 0.0 | 3.02 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.09 Other | | 0.05221 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296475 -515.25621 -515.25621 -438.72427 128.22971 -28.029224 -1416.3733 -515.25621 0 1296500 -515.26216 -515.26216 -159.4526 -145.80086 -153.29238 -179.26457 -515.26216 0 1296600 -515.26274 -515.26274 -10.529659 2.7656909 32.586402 -66.941071 -515.26274 0 1296700 -515.26278 -515.26278 -0.99583815 -13.050941 -7.0018465 17.065273 -515.26278 0 1296800 -515.26279 -515.26279 -2.0237039 -3.015929 -3.8051231 0.74994031 -515.26279 0 1296900 -515.26279 -515.26279 1.4254655 1.0519032 1.9833151 1.2411784 -515.26279 0 1297000 -515.26279 -515.26279 0.050823162 0.13965338 -0.014074347 0.026890458 -515.26279 0 1297100 -515.26279 -515.26279 0.23041388 0.089578117 0.31438647 0.28727707 -515.26279 0 1297200 -515.26279 -515.26279 -0.001455486 -0.0012860602 -0.0012321597 -0.001848238 -515.26279 0 1297300 -515.26279 -515.26279 -6.4499843e-07 -2.7967189e-07 -2.3625966e-06 7.0727321e-07 -515.26279 0 1297394 -515.26279 -515.26279 3.9937691e-09 5.0060161e-09 2.6674371e-09 4.3078542e-09 -515.26279 0 Loop time of 0.955429 on 1 procs for 919 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.256205723 -515.26279239 -515.26279239 Force two-norm initial, final = 1.18446 1.96478e-11 Force max component initial, final = 1.12262 4.60975e-12 Final line search alpha, max atom move = 1 4.60975e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7754 | 0.7754 | 0.7754 | 0.0 | 81.16 Neigh | 0.074625 | 0.074625 | 0.074625 | 0.0 | 7.81 Comm | 0.028814 | 0.028814 | 0.028814 | 0.0 | 3.02 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.09 Other | | 0.07556 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 176 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297394 -515.36071 -515.36071 -505.34829 119.97746 -12.371103 -1623.6512 -515.36071 0 1297400 -515.36648 -515.36648 -32.12427 -40.706039 -115.62071 59.953943 -515.36648 0 1297500 -515.36912 -515.36912 -10.24956 10.089234 -20.547009 -20.290906 -515.36912 0 1297600 -515.36914 -515.36914 -0.50883511 -0.80004019 3.3965682 -4.1230334 -515.36914 0 1297700 -515.36914 -515.36914 -1.3699682 -1.231092 -1.4182977 -1.460515 -515.36914 0 1297800 -515.36914 -515.36914 0.18962255 0.2106448 0.21728538 0.14093746 -515.36914 0 1297849 -515.36914 -515.36914 -0.010225972 -0.017182163 -0.0012649521 -0.012230801 -515.36914 0 Loop time of 0.496716 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.36071161 -515.369142023 -515.369142023 Force two-norm initial, final = 1.35241 1.72614e-05 Force max component initial, final = 1.28643 1.36062e-05 Final line search alpha, max atom move = 1 1.36062e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40033 | 0.40033 | 0.40033 | 0.0 | 80.60 Neigh | 0.040385 | 0.040385 | 0.040385 | 0.0 | 8.13 Comm | 0.015227 | 0.015227 | 0.015227 | 0.0 | 3.07 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.09 Other | | 0.04023 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1297849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297849 -515.47652 -515.47652 -717.51082 -58.688266 -92.169407 -2001.6748 -515.47652 0 1297900 -515.4883 -515.4883 -2.9104345 25.203468 -330.3567 296.42192 -515.4883 0 1298000 -515.48872 -515.48872 5.9973998 4.1066519 -14.662907 28.548454 -515.48872 0 1298100 -515.48875 -515.48875 4.2520431 -2.6458144 12.029511 3.372432 -515.48875 0 1298200 -515.48875 -515.48875 -0.11165105 -0.0066128394 -0.054328855 -0.27401145 -515.48875 0 1298300 -515.48875 -515.48875 -0.069760373 -0.052725105 -0.14122998 -0.015326034 -515.48875 0 1298400 -515.48875 -515.48875 0.00015699821 0.00021345682 0.00024384867 1.3689142e-05 -515.48875 0 1298500 -515.48875 -515.48875 -8.6526827e-06 -6.7217041e-06 -8.0183423e-06 -1.1218002e-05 -515.48875 0 1298600 -515.48875 -515.48875 8.7357981e-08 -9.3304373e-07 2.8176672e-07 9.1335096e-07 -515.48875 0 1298646 -515.48875 -515.48875 9.8291756e-09 2.9787456e-08 1.1335896e-08 -1.1635826e-08 -515.48875 0 Loop time of 1.08739 on 1 procs for 797 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 = -515.476515338 -515.488746692 -515.488746692 Force two-norm initial, final = 1.65442 2.86326e-11 Force max component initial, final = 1.5853 2.35748e-11 Final line search alpha, max atom move = 1 2.35748e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90252 | 0.90252 | 0.90252 | 0.0 | 83.00 Neigh | 0.076538 | 0.076538 | 0.076538 | 0.0 | 7.04 Comm | 0.029387 | 0.029387 | 0.029387 | 0.0 | 2.70 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.04 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.08 Other | | 0.07765 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 168 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 : 1298646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298646 -515.607 -515.607 -695.75204 -38.280769 -40.120021 -2008.8553 -515.607 0 1298700 -515.61884 -515.61884 14.803201 -46.279795 120.18479 -29.495392 -515.61884 0 1298800 -515.61946 -515.61946 -16.279401 -11.005039 -26.531949 -11.301215 -515.61946 0 1298900 -515.61947 -515.61947 -0.99720767 -1.2809045 -0.85072361 -0.85999486 -515.61947 0 1299000 -515.61947 -515.61947 -0.0034982225 -0.0086184454 -0.0029147987 0.0010385767 -515.61947 0 1299024 -515.61947 -515.61947 -0.0011376941 6.0377378e-05 -0.0042187736 0.00074531374 -515.61947 0 Loop time of 0.451786 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606996626 -515.619466462 -515.619466462 Force two-norm initial, final = 1.66191 1.43604e-05 Force max component initial, final = 1.59007 3.93388e-06 Final line search alpha, max atom move = 1 3.93388e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35083 | 0.35083 | 0.35083 | 0.0 | 77.65 Neigh | 0.047894 | 0.047894 | 0.047894 | 0.0 | 10.60 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 3.30 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.09 Other | | 0.03765 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299024 -515.74016 -515.74016 -648.7349 -55.543968 23.17042 -1913.8311 -515.74016 0 1299100 -515.7515 -515.7515 -30.875762 -51.857379 -52.274314 11.504407 -515.7515 0 1299200 -515.75163 -515.75163 3.1042457 4.1601518 4.4280431 0.72454212 -515.75163 0 1299300 -515.75163 -515.75163 0.7199795 -2.0364319 5.2102323 -1.0138619 -515.75163 0 1299400 -515.75163 -515.75163 0.45350604 0.58202479 0.34828818 0.43020513 -515.75163 0 1299500 -515.75163 -515.75163 0.0032527366 -0.0026196787 -0.050958793 0.063336682 -515.75163 0 1299587 -515.75163 -515.75163 -0.0046629847 -0.0032258866 -0.004623154 -0.0061399136 -515.75163 0 Loop time of 0.589216 on 1 procs for 563 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740155612 -515.751630094 -515.751630094 Force two-norm initial, final = 1.58643 6.71308e-06 Force max component initial, final = 1.51405 4.85814e-06 Final line search alpha, max atom move = 1 4.85814e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48464 | 0.48464 | 0.48464 | 0.0 | 82.25 Neigh | 0.036337 | 0.036337 | 0.036337 | 0.0 | 6.17 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 3.05 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.10 Other | | 0.04958 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1299587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299587 -515.86444 -515.86444 -614.59035 -173.64189 54.114955 -1724.2441 -515.86444 0 1299600 -515.87197 -515.87197 -45.712841 -106.38126 95.132992 -125.89025 -515.87197 0 1299700 -515.87384 -515.87384 22.839719 -95.00653 50.979178 112.54651 -515.87384 0 1299800 -515.87386 -515.87386 -0.84626046 -0.4284318 -1.5779059 -0.53244368 -515.87386 0 1299900 -515.87387 -515.87387 0.21781148 0.28074915 -0.75167256 1.1243578 -515.87387 0 1300000 -515.87387 -515.87387 0.01221249 0.060880716 -0.0088794384 -0.015363807 -515.87387 0 1300034 -515.87387 -515.87387 0.018590192 0.001740218 0.10616155 -0.052131191 -515.87387 0 Loop time of 0.528275 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864441107 -515.873865438 -515.873865438 Force two-norm initial, final = 1.43818 9.94045e-05 Force max component initial, final = 1.36343 8.39081e-05 Final line search alpha, max atom move = 1 8.39081e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41493 | 0.41493 | 0.41493 | 0.0 | 78.54 Neigh | 0.050659 | 0.050659 | 0.050659 | 0.0 | 9.59 Comm | 0.017304 | 0.017304 | 0.017304 | 0.0 | 3.28 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.10 Other | | 0.04475 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300034 -515.96833 -515.96833 -501.56094 -260.53656 135.10909 -1379.2553 -515.96833 0 1300100 -515.97419 -515.97419 43.124451 0.53672875 -88.705045 217.54167 -515.97419 0 1300200 -515.97434 -515.97434 2.6930964 -1.7399276 9.1278108 0.69140613 -515.97434 0 1300300 -515.97435 -515.97435 3.5907385 5.7228777 4.2417862 0.80755154 -515.97435 0 1300400 -515.97435 -515.97435 1.2359481 -0.89057367 9.5921701 -4.9937522 -515.97435 0 1300500 -515.97435 -515.97435 -1.2618356 -2.6677585 -0.32877797 -0.78897029 -515.97435 0 1300600 -515.97435 -515.97435 -0.52491881 -0.60733465 -0.45229589 -0.5151259 -515.97435 0 1300700 -515.97435 -515.97435 -0.00092160284 0.041585334 0.031836702 -0.076186844 -515.97435 0 1300800 -515.97435 -515.97435 0.013638289 0.0083030914 0.0054263687 0.027185408 -515.97435 0 1300900 -515.97435 -515.97435 -2.1770621e-05 -2.1843196e-05 -2.0989485e-05 -2.2479182e-05 -515.97435 0 1300993 -515.97435 -515.97435 -1.2798718e-07 -7.6476456e-08 -7.7714144e-08 -2.2977095e-07 -515.97435 0 Loop time of 1.04764 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.968332891 -515.974350853 -515.974350853 Force two-norm initial, final = 1.16934 2.09354e-10 Force max component initial, final = 1.09017 1.81634e-10 Final line search alpha, max atom move = 1 1.81634e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87839 | 0.87839 | 0.87839 | 0.0 | 83.84 Neigh | 0.043908 | 0.043908 | 0.043908 | 0.0 | 4.19 Comm | 0.030783 | 0.030783 | 0.030783 | 0.0 | 2.94 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.10 Other | | 0.09338 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1300993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300993 -516.03855 -516.03855 -335.58053 -338.08663 237.50242 -906.15738 -516.03855 0 1301000 -516.04032 -516.04032 198.32143 143.45017 199.0989 252.41523 -516.04032 0 1301100 -516.04112 -516.04112 8.9788938 22.61336 -19.061147 23.384469 -516.04112 0 1301200 -516.04113 -516.04113 -0.82975761 -0.45895284 -1.5177864 -0.51253357 -516.04113 0 1301300 -516.04113 -516.04113 0.77741435 1.0730812 1.283064 -0.023902073 -516.04113 0 1301400 -516.04113 -516.04113 -0.3135508 -0.31349542 -0.34809111 -0.27906587 -516.04113 0 1301458 -516.04113 -516.04113 -0.0036128947 -0.0040008628 -0.003878173 -0.0029596482 -516.04113 0 Loop time of 0.513141 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.038548491 -516.041128202 -516.041128202 Force two-norm initial, final = 0.821174 6.59287e-06 Force max component initial, final = 0.716 3.16083e-06 Final line search alpha, max atom move = 1 3.16083e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4244 | 0.4244 | 0.4244 | 0.0 | 82.71 Neigh | 0.027511 | 0.027511 | 0.027511 | 0.0 | 5.36 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 3.04 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.10 Other | | 0.04502 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1301458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301458 -516.06758 -516.06758 -151.06388 -410.32643 329.0904 -371.95561 -516.06758 0 1301500 -516.06801 -516.06801 25.9886 38.672392 40.975643 -1.6822344 -516.06801 0 1301600 -516.06804 -516.06804 7.9175001 6.7512837 11.909427 5.0917893 -516.06804 0 1301700 -516.06804 -516.06804 1.2030506 0.7136709 2.0950793 0.80040151 -516.06804 0 1301800 -516.06804 -516.06804 0.35629713 0.46013715 0.22871405 0.3800402 -516.06804 0 1301900 -516.06804 -516.06804 0.081534291 0.082622546 0.0284183 0.13356203 -516.06804 0 1302000 -516.06804 -516.06804 -0.0097320224 -0.0035492293 0.012072108 -0.037718946 -516.06804 0 1302006 -516.06804 -516.06804 0.0069100082 0.071574683 0.032641949 -0.083486607 -516.06804 0 Loop time of 0.572056 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.067577105 -516.068041489 -516.068041489 Force two-norm initial, final = 0.517833 9.32952e-05 Force max component initial, final = 0.324152 6.59549e-05 Final line search alpha, max atom move = 1 6.59549e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47481 | 0.47481 | 0.47481 | 0.0 | 83.00 Neigh | 0.030772 | 0.030772 | 0.030772 | 0.0 | 5.38 Comm | 0.017085 | 0.017085 | 0.017085 | 0.0 | 2.99 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.10 Other | | 0.04872 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 1302006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302006 -516.05664 -516.05664 27.772766 -453.49022 395.26172 141.5468 -516.05664 0 1302100 -516.05678 -516.05678 -0.81026361 0.76825584 -0.054243761 -3.1448029 -516.05678 0 1302200 -516.05678 -516.05678 -0.32723241 0.19393306 -0.74256553 -0.43306476 -516.05678 0 1302300 -516.05678 -516.05678 0.0067428611 -0.014919641 -0.16915618 0.20430441 -516.05678 0 1302400 -516.05678 -516.05678 0.016529128 0.02442066 0.015200368 0.0099663558 -516.05678 0 1302500 -516.05678 -516.05678 6.4322042e-05 4.5372199e-05 7.1074752e-05 7.6519175e-05 -516.05678 0 1302600 -516.05678 -516.05678 1.5111949e-07 -4.0947015e-07 -8.438946e-08 9.4721809e-07 -516.05678 0 1302700 -516.05678 -516.05678 1.2127137e-08 8.9532343e-08 1.1273438e-08 -6.4424369e-08 -516.05678 0 1302727 -516.05678 -516.05678 -7.3891898e-09 -8.5982122e-09 -1.1196435e-08 -2.3729219e-09 -516.05678 0 Loop time of 0.795092 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.056641192 -516.056780401 -516.056780401 Force two-norm initial, final = 0.489802 1.30446e-11 Force max component initial, final = 0.358219 8.84265e-12 Final line search alpha, max atom move = 1 8.84265e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69237 | 0.69237 | 0.69237 | 0.0 | 87.08 Neigh | 0.0067108 | 0.0067108 | 0.0067108 | 0.0 | 0.84 Comm | 0.022111 | 0.022111 | 0.022111 | 0.0 | 2.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.10 Other | | 0.07301 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302727 -516.01463 -516.01463 177.33374 -453.24827 426.83653 558.41295 -516.01463 0 1302800 -516.01564 -516.01564 -1.1526446 0.65380192 -6.4122692 2.3005336 -516.01564 0 1302900 -516.01564 -516.01564 0.16635165 -0.35681304 0.72371441 0.13215359 -516.01564 0 1303000 -516.01564 -516.01564 -0.1507234 -0.068016717 0.14974655 -0.53390004 -516.01564 0 1303070 -516.01564 -516.01564 -0.0063195608 -0.0035119112 -0.019059481 0.00361271 -516.01564 0 Loop time of 0.398222 on 1 procs for 343 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 = -516.014625779 -516.015644343 -516.015644343 Force two-norm initial, final = 0.67737 1.66481e-05 Force max component initial, final = 0.441107 1.50545e-05 Final line search alpha, max atom move = 1 1.50545e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32358 | 0.32358 | 0.32358 | 0.0 | 81.26 Neigh | 0.029048 | 0.029048 | 0.029048 | 0.0 | 7.29 Comm | 0.0125 | 0.0125 | 0.0125 | 0.0 | 3.14 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.09 Other | | 0.03268 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1303070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303070 -516.06831 -516.06831 -252.16626 -45.673783 6.3490097 -717.17402 -516.06831 0 1303100 -516.06978 -516.06978 34.286146 49.884619 51.658625 1.3151956 -516.06978 0 1303200 -516.06992 -516.06992 0.23497703 -6.38012 2.2101016 4.8749494 -516.06992 0 1303300 -516.06992 -516.06992 -0.99076173 -0.80328992 -2.4096957 0.24070037 -516.06992 0 1303400 -516.06992 -516.06992 -0.0092994036 -0.022601184 -0.1319673 0.12667027 -516.06992 0 1303500 -516.06992 -516.06992 -0.0014054407 0.015013463 -0.011519657 -0.0077101288 -516.06992 0 1303600 -516.06992 -516.06992 0.00041437764 0.00049307375 0.0003697319 0.00038032727 -516.06992 0 1303700 -516.06992 -516.06992 -6.8120273e-06 -1.8053946e-05 -3.1360692e-05 2.8978555e-05 -516.06992 0 1303800 -516.06992 -516.06992 -1.4537817e-08 -6.1008311e-08 -7.166491e-08 8.9059771e-08 -516.06992 0 1303832 -516.06992 -516.06992 1.034307e-08 -1.4451732e-08 2.4780111e-08 2.0700831e-08 -516.06992 0 Loop time of 0.857495 on 1 procs for 762 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.068310345 -516.069924079 -516.069924079 Force two-norm initial, final = 0.598215 4.02774e-11 Force max component initial, final = 0.566576 1.95724e-11 Final line search alpha, max atom move = 1 1.95724e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.704 | 0.704 | 0.704 | 0.0 | 82.10 Neigh | 0.053396 | 0.053396 | 0.053396 | 0.0 | 6.23 Comm | 0.026062 | 0.026062 | 0.026062 | 0.0 | 3.04 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.09 Other | | 0.07306 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1303832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303832 -516.01488 -516.01488 255.5196 -438.52883 468.07743 737.01021 -516.01488 0 1303900 -516.01652 -516.01652 9.071702 -5.3401458 23.200922 9.3543293 -516.01652 0 1304000 -516.01656 -516.01656 0.72988405 2.8002568 -1.6350078 1.0244032 -516.01656 0 1304100 -516.01656 -516.01656 0.04081373 0.15031952 0.069070336 -0.09694867 -516.01656 0 1304200 -516.01656 -516.01656 -0.051080277 -0.020971915 -0.039220888 -0.093048029 -516.01656 0 1304300 -516.01656 -516.01656 2.5381627e-06 -1.3245628e-05 -6.3737042e-06 2.7233821e-05 -516.01656 0 1304400 -516.01656 -516.01656 -4.4115627e-09 3.7094019e-08 3.7327403e-08 -8.765611e-08 -516.01656 0 1304412 -516.01656 -516.01656 -1.4243743e-08 -1.0334901e-08 -1.6903209e-08 -1.5493118e-08 -516.01656 0 Loop time of 0.64134 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 = -516.014881984 -516.016556833 -516.016556833 Force two-norm initial, final = 0.796075 4.41057e-11 Force max component initial, final = 0.582158 1.33515e-11 Final line search alpha, max atom move = 1 1.33515e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53618 | 0.53618 | 0.53618 | 0.0 | 83.60 Neigh | 0.029449 | 0.029449 | 0.029449 | 0.0 | 4.59 Comm | 0.018964 | 0.018964 | 0.018964 | 0.0 | 2.96 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.05602 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1304412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304412 -515.95142 -515.95142 327.12183 -351.96648 435.36839 897.96358 -515.95142 0 1304500 -515.95377 -515.95377 -22.994804 -35.439567 -39.406421 5.8615749 -515.95377 0 1304600 -515.95378 -515.95378 -0.19521339 -0.28501798 -0.19801123 -0.10261095 -515.95378 0 1304700 -515.95378 -515.95378 0.19848081 0.2240771 0.18381794 0.1875474 -515.95378 0 1304800 -515.95378 -515.95378 -0.0029097813 0.040221437 0.033275806 -0.082226587 -515.95378 0 1304900 -515.95378 -515.95378 -0.00017383867 -0.00021417829 -0.00019005057 -0.00011728717 -515.95378 0 1305000 -515.95378 -515.95378 -6.6505714e-07 -1.011881e-06 -1.0535614e-06 7.0270931e-08 -515.95378 0 1305053 -515.95378 -515.95378 -2.4960348e-08 -2.049702e-08 -2.3347348e-08 -3.1036677e-08 -515.95378 0 Loop time of 0.727651 on 1 procs for 641 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951417388 -515.953784898 -515.953784898 Force two-norm initial, final = 0.868238 3.50527e-11 Force max component initial, final = 0.709399 2.45174e-11 Final line search alpha, max atom move = 1 2.45174e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61184 | 0.61184 | 0.61184 | 0.0 | 84.08 Neigh | 0.029248 | 0.029248 | 0.029248 | 0.0 | 4.02 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 2.91 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.10 Other | | 0.06455 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1305053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305053 -515.88922 -515.88922 361.22323 -231.29234 381.95938 933.00266 -515.88922 0 1305100 -515.89157 -515.89157 -42.275707 18.211163 -46.504227 -98.534057 -515.89157 0 1305200 -515.89169 -515.89169 7.1932979 15.787654 -0.593756 6.3859961 -515.89169 0 1305300 -515.89169 -515.89169 2.028116 2.9789572 0.73989152 2.3654993 -515.89169 0 1305400 -515.89169 -515.89169 0.32876476 0.69273247 0.10455652 0.18900529 -515.89169 0 1305500 -515.8917 -515.8917 -0.13307542 -0.15346926 -0.079791238 -0.16596578 -515.8917 0 1305600 -515.8917 -515.8917 6.7746869e-05 0.00013346749 0.00012734821 -5.7575099e-05 -515.8917 0 1305660 -515.8917 -515.8917 -2.484473e-05 -0.00016196246 -3.6292095e-05 0.00012372036 -515.8917 0 Loop time of 0.827632 on 1 procs for 607 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 = -515.889220084 -515.891695088 -515.891695088 Force two-norm initial, final = 0.851535 1.64168e-07 Force max component initial, final = 0.737222 1.2802e-07 Final line search alpha, max atom move = 1 1.2802e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71825 | 0.71825 | 0.71825 | 0.0 | 86.78 Neigh | 0.024572 | 0.024572 | 0.024572 | 0.0 | 2.97 Comm | 0.020469 | 0.020469 | 0.020469 | 0.0 | 2.47 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.08 Other | | 0.06354 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1305660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305660 -515.8359 -515.8359 369.78608 -82.862871 317.85841 874.36269 -515.8359 0 1305700 -515.83787 -515.83787 12.129773 -3.9346776 21.223612 19.100384 -515.83787 0 1305800 -515.83801 -515.83801 1.1099349 0.94626113 0.87956281 1.5039809 -515.83801 0 1305900 -515.83801 -515.83801 -0.014423712 -0.12504334 0.14603436 -0.064262156 -515.83801 0 1305997 -515.83801 -515.83801 0.017735953 0.022227881 0.010788559 0.020191419 -515.83801 0 Loop time of 0.442462 on 1 procs for 337 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835897268 -515.838012126 -515.838012126 Force two-norm initial, final = 0.769785 2.54335e-05 Force max component initial, final = 0.691038 1.75723e-05 Final line search alpha, max atom move = 1 1.75723e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35456 | 0.35456 | 0.35456 | 0.0 | 80.13 Neigh | 0.034381 | 0.034381 | 0.034381 | 0.0 | 7.77 Comm | 0.013801 | 0.013801 | 0.013801 | 0.0 | 3.12 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.09 Other | | 0.03925 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1305997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305997 -515.79604 -515.79604 303.0555 -43.422805 233.55509 719.03422 -515.79604 0 1306000 -515.79627 -515.79627 434.90562 333.57092 143.21249 827.93346 -515.79627 0 1306100 -515.79741 -515.79741 -2.1347734 0.099902801 -2.676261 -3.827962 -515.79741 0 1306200 -515.79741 -515.79741 1.0264582 0.94570922 2.2110396 -0.077374334 -515.79741 0 1306300 -515.79741 -515.79741 0.85282557 0.34354887 2.1872994 0.027628418 -515.79741 0 1306400 -515.79741 -515.79741 0.11928056 0.0038135215 0.18579312 0.16823505 -515.79741 0 1306500 -515.79741 -515.79741 0.00045956809 3.6088874e-05 0.00025683287 0.0010857825 -515.79741 0 1306600 -515.79741 -515.79741 -7.9672055e-06 -2.4205832e-05 -1.7036775e-05 1.734099e-05 -515.79741 0 1306700 -515.79741 -515.79741 1.6014576e-06 8.8614854e-07 2.4966596e-06 1.4215646e-06 -515.79741 0 1306793 -515.79741 -515.79741 3.1348878e-08 1.8414016e-08 3.4091587e-08 4.1541031e-08 -515.79741 0 Loop time of 0.927527 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796042498 -515.797414782 -515.797414782 Force two-norm initial, final = 0.622865 5.07091e-11 Force max component initial, final = 0.568406 3.28381e-11 Final line search alpha, max atom move = 1 3.28381e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79026 | 0.79026 | 0.79026 | 0.0 | 85.20 Neigh | 0.024976 | 0.024976 | 0.024976 | 0.0 | 2.69 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 2.86 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.10 Other | | 0.08464 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1306793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306793 -515.76998 -515.76998 213.55396 -31.630183 150.7505 521.54155 -515.76998 0 1306800 -515.77044 -515.77044 68.408483 -99.811306 -61.646813 366.68357 -515.77044 0 1306900 -515.77065 -515.77065 0.076323766 1.2974772 -0.85563582 -0.21287007 -515.77065 0 1307000 -515.77065 -515.77065 0.17817842 0.26635524 0.1117857 0.15639431 -515.77065 0 1307100 -515.77065 -515.77065 0.35489731 0.29065473 0.36468634 0.40935085 -515.77065 0 1307200 -515.77065 -515.77065 -0.1072727 -0.09856284 -0.14485746 -0.078397792 -515.77065 0 1307279 -515.77065 -515.77065 0.0049876596 0.031242193 0.057669279 -0.073948493 -515.77065 0 Loop time of 0.573026 on 1 procs for 486 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.769982862 -515.770649495 -515.770649495 Force two-norm initial, final = 0.445182 8.13256e-05 Force max component initial, final = 0.412363 5.8467e-05 Final line search alpha, max atom move = 1 5.8467e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4762 | 0.4762 | 0.4762 | 0.0 | 83.10 Neigh | 0.027692 | 0.027692 | 0.027692 | 0.0 | 4.83 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 3.00 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.10 Other | | 0.05129 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1307279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307279 -515.75659 -515.75659 104.55184 -57.827305 71.435832 300.04699 -515.75659 0 1307300 -515.75674 -515.75674 6.1166665 0.21997126 12.712002 5.4180266 -515.75674 0 1307400 -515.75677 -515.75677 3.2173458 0.73535734 4.4807971 4.4358831 -515.75677 0 1307500 -515.75677 -515.75677 -0.46568854 0.56059696 -0.90581669 -1.0518459 -515.75677 0 1307600 -515.75677 -515.75677 -0.44056231 -0.71222559 -0.41853013 -0.19093121 -515.75677 0 1307700 -515.75677 -515.75677 0.0042074591 -0.0045877575 0.011236929 0.0059732061 -515.75677 0 1307800 -515.75677 -515.75677 0.00036408904 0.0016450329 -0.0019293976 0.0013766318 -515.75677 0 1307900 -515.75677 -515.75677 1.6535757e-06 -6.325145e-06 2.0311213e-05 -9.0253404e-06 -515.75677 0 1307984 -515.75677 -515.75677 9.3925945e-08 2.4560023e-07 -7.9576725e-08 1.1575433e-07 -515.75677 0 Loop time of 0.823095 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.756594814 -515.756773266 -515.756773266 Force two-norm initial, final = 0.253807 9.27323e-10 Force max component initial, final = 0.237267 2.30287e-10 Final line search alpha, max atom move = 1 2.30287e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70729 | 0.70729 | 0.70729 | 0.0 | 85.93 Neigh | 0.015815 | 0.015815 | 0.015815 | 0.0 | 1.92 Comm | 0.023144 | 0.023144 | 0.023144 | 0.0 | 2.81 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.10 Other | | 0.07584 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1307984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307984 -515.75564 -515.75564 47.166511 31.796784 2.0208691 107.68188 -515.75564 0 1308000 -515.75565 -515.75565 -2.9382852 -3.930351 -4.0432638 -0.84124088 -515.75565 0 1308100 -515.75565 -515.75565 -0.43494823 -0.50272995 0.039967546 -0.84208229 -515.75565 0 1308200 -515.75565 -515.75565 -0.036274026 -0.0017545321 0.061322207 -0.16838975 -515.75565 0 1308266 -515.75565 -515.75565 -0.029287029 -0.025844367 -0.05087223 -0.011144491 -515.75565 0 Loop time of 0.323071 on 1 procs for 282 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755640162 -515.755653264 -515.755653264 Force two-norm initial, final = 0.0894603 7.05232e-05 Force max component initial, final = 0.085157 4.02324e-05 Final line search alpha, max atom move = 1 4.02324e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27833 | 0.27833 | 0.27833 | 0.0 | 86.15 Neigh | 0.0052993 | 0.0052993 | 0.0052993 | 0.0 | 1.64 Comm | 0.0090399 | 0.0090399 | 0.0090399 | 0.0 | 2.80 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.10 Other | | 0.03002 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308266 -515.76692 -515.76692 -10.285317 111.20934 -65.169557 -76.89573 -515.76692 0 1308300 -515.76702 -515.76702 -2.0450701 -1.6671194 -4.7668966 0.29880565 -515.76702 0 1308400 -515.76702 -515.76702 -1.7457407 -0.62097722 -1.9650582 -2.6511866 -515.76702 0 1308500 -515.76702 -515.76702 -0.69298877 -0.46613082 -0.8215646 -0.7912709 -515.76702 0 1308600 -515.76702 -515.76702 -0.086111279 -0.25658141 -0.045007151 0.043254728 -515.76702 0 1308700 -515.76702 -515.76702 0.0042887549 0.031570865 0.0076678515 -0.026372452 -515.76702 0 1308800 -515.76702 -515.76702 0.00065018479 -0.0010658861 -0.0007628997 0.0037793402 -515.76702 0 1308900 -515.76702 -515.76702 6.9630811e-05 0.00012358524 0.00028828593 -0.00020297873 -515.76702 0 1309000 -515.76702 -515.76702 6.5759392e-06 2.035297e-05 1.4573461e-06 -2.0824984e-06 -515.76702 0 1309100 -515.76702 -515.76702 -5.6922384e-08 4.6080614e-09 -6.0064133e-08 -1.1531108e-07 -515.76702 0 1309104 -515.76702 -515.76702 -4.2834476e-08 -4.8730854e-08 -2.88835e-08 -5.0889073e-08 -515.76702 0 Loop time of 0.955916 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 = -515.766924241 -515.767024205 -515.767024205 Force two-norm initial, final = 0.131534 7.98603e-11 Force max component initial, final = 0.087949 4.02458e-11 Final line search alpha, max atom move = 1 4.02458e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82888 | 0.82888 | 0.82888 | 0.0 | 86.71 Neigh | 0.010173 | 0.010173 | 0.010173 | 0.0 | 1.06 Comm | 0.026594 | 0.026594 | 0.026594 | 0.0 | 2.78 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.10 Other | | 0.08912 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1309104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309104 -515.79117 -515.79117 -148.47891 36.454981 -153.17763 -328.71407 -515.79117 0 1309200 -515.79173 -515.79173 20.607487 25.643562 28.02068 8.1582205 -515.79173 0 1309300 -515.79173 -515.79173 0.37126211 -0.54760484 1.5776854 0.083705729 -515.79173 0 1309400 -515.79173 -515.79173 -0.065723997 0.12742431 -0.15220728 -0.17238901 -515.79173 0 1309500 -515.79173 -515.79173 -0.17071349 -0.21098029 -0.17524804 -0.12591215 -515.79173 0 1309563 -515.79173 -515.79173 -0.00035541581 -0.0016358236 0.0020227534 -0.0014531773 -515.79173 0 Loop time of 0.571274 on 1 procs for 459 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.791168233 -515.791734037 -515.791734037 Force two-norm initial, final = 0.311328 2.48646e-06 Force max component initial, final = 0.259957 1.5995e-06 Final line search alpha, max atom move = 1 1.5995e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4665 | 0.4665 | 0.4665 | 0.0 | 81.66 Neigh | 0.038165 | 0.038165 | 0.038165 | 0.0 | 6.68 Comm | 0.017288 | 0.017288 | 0.017288 | 0.0 | 3.03 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.10 Other | | 0.04867 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1309563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309563 -515.82868 -515.82868 -216.05152 48.463369 -224.39872 -472.21921 -515.82868 0 1309600 -515.82975 -515.82975 8.6047741 27.100657 -0.14499829 -1.1413368 -515.82975 0 1309700 -515.8298 -515.8298 -0.83423181 -2.0093293 6.5705861 -7.0639522 -515.8298 0 1309800 -515.8298 -515.8298 0.10643705 0.18492307 0.31406734 -0.17967926 -515.8298 0 1309894 -515.8298 -515.8298 0.048969544 0.11222488 0.11160285 -0.076919097 -515.8298 0 Loop time of 0.457243 on 1 procs for 331 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 = -515.82867676 -515.829804461 -515.829804461 Force two-norm initial, final = 0.446064 0.000141199 Force max component initial, final = 0.373404 8.87241e-05 Final line search alpha, max atom move = 1 8.87241e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37146 | 0.37146 | 0.37146 | 0.0 | 81.24 Neigh | 0.034249 | 0.034249 | 0.034249 | 0.0 | 7.49 Comm | 0.013373 | 0.013373 | 0.013373 | 0.0 | 2.92 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.08 Other | | 0.0377 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1309894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309894 -515.87789 -515.87789 -223.35522 151.55508 -280.36255 -541.25818 -515.87789 0 1309900 -515.87899 -515.87899 12.089801 21.363281 -15.576986 30.483106 -515.87899 0 1310000 -515.87942 -515.87942 -2.9563748 -1.8822633 -3.1540086 -3.8328524 -515.87942 0 1310100 -515.87943 -515.87943 -0.92305939 -2.1888949 -0.56611256 -0.014170736 -515.87943 0 1310200 -515.87943 -515.87943 -0.089753045 -0.55396319 0.032239572 0.25246448 -515.87943 0 1310300 -515.87943 -515.87943 0.033453773 0.037070017 0.036892114 0.026399189 -515.87943 0 1310393 -515.87943 -515.87943 0.0013176906 -0.00032873402 0.0056696441 -0.0013878383 -515.87943 0 Loop time of 0.628169 on 1 procs for 499 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 = -515.877893459 -515.879427071 -515.879427071 Force two-norm initial, final = 0.531648 6.7396e-06 Force max component initial, final = 0.427925 4.48197e-06 Final line search alpha, max atom move = 1 4.48197e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53174 | 0.53174 | 0.53174 | 0.0 | 84.65 Neigh | 0.025613 | 0.025613 | 0.025613 | 0.0 | 4.08 Comm | 0.017248 | 0.017248 | 0.017248 | 0.0 | 2.75 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.0529 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1310393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310393 -515.93303 -515.93303 -203.38713 279.70916 -328.34925 -561.52132 -515.93303 0 1310400 -515.93423 -515.93423 30.123429 -44.433643 42.030536 92.773393 -515.93423 0 1310500 -515.93465 -515.93465 0.14908235 1.0603483 -1.7901955 1.1770943 -515.93465 0 1310600 -515.93466 -515.93466 0.10743034 0.65112289 0.41176636 -0.74059823 -515.93466 0 1310700 -515.93466 -515.93466 -0.046726726 0.22652423 0.15792108 -0.52462549 -515.93466 0 1310781 -515.93466 -515.93466 0.0089939945 0.071653587 -0.064291355 0.019619751 -515.93466 0 Loop time of 0.457944 on 1 procs for 388 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933029787 -515.934658249 -515.934658249 Force two-norm initial, final = 0.593428 7.80124e-05 Force max component initial, final = 0.443868 5.66234e-05 Final line search alpha, max atom move = 1 5.66234e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38067 | 0.38067 | 0.38067 | 0.0 | 83.13 Neigh | 0.023773 | 0.023773 | 0.023773 | 0.0 | 5.19 Comm | 0.013412 | 0.013412 | 0.013412 | 0.0 | 2.93 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.09 Other | | 0.03957 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1310781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310781 -515.98562 -515.98562 -201.69059 359.06692 -377.56196 -586.57673 -515.98562 0 1310800 -515.98695 -515.98695 -73.151626 -119.75147 -167.79097 68.08756 -515.98695 0 1310900 -515.98716 -515.98716 21.861517 1.7003855 56.053486 7.8306786 -515.98716 0 1311000 -515.98717 -515.98717 -0.24811974 1.0361517 -0.58690607 -1.1936048 -515.98717 0 1311100 -515.98717 -515.98717 -1.2097063 -2.3332851 -1.592828 0.29699408 -515.98717 0 1311200 -515.98717 -515.98717 0.20616902 0.1415376 0.07926866 0.39770081 -515.98717 0 1311300 -515.98717 -515.98717 -0.036150469 -0.065739505 -0.025867857 -0.016844046 -515.98717 0 1311400 -515.98717 -515.98717 -0.0032989427 -0.0032869548 0.0018137642 -0.0084236375 -515.98717 0 1311408 -515.98717 -515.98717 0.034890159 0.02559716 0.048132117 0.030941201 -515.98717 0 Loop time of 0.812399 on 1 procs for 627 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98561798 -515.987170435 -515.987170435 Force two-norm initial, final = 0.647268 5.1097e-05 Force max component initial, final = 0.463603 3.80411e-05 Final line search alpha, max atom move = 1 3.80411e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67045 | 0.67045 | 0.67045 | 0.0 | 82.53 Neigh | 0.049563 | 0.049563 | 0.049563 | 0.0 | 6.10 Comm | 0.023353 | 0.023353 | 0.023353 | 0.0 | 2.87 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.09 Other | | 0.06815 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311408 -516.02576 -516.02576 -138.35924 419.82165 -400.79282 -434.10656 -516.02576 0 1311500 -516.02668 -516.02668 -27.638696 -11.591556 -31.830614 -39.493917 -516.02668 0 1311600 -516.02669 -516.02669 2.3852397 1.9598079 6.0895674 -0.89365632 -516.02669 0 1311700 -516.02669 -516.02669 0.08864582 -0.096798599 0.062530405 0.30020565 -516.02669 0 1311800 -516.02669 -516.02669 0.0051376812 0.059722126 -0.10399 0.059680921 -516.02669 0 1311900 -516.02669 -516.02669 5.1405624e-05 0.00083361042 -0.00047885542 -0.00020053814 -516.02669 0 1312000 -516.02669 -516.02669 3.6933798e-05 2.248196e-05 5.3661433e-05 3.4658e-05 -516.02669 0 1312100 -516.02669 -516.02669 3.8705617e-08 2.6737301e-07 -1.2244107e-07 -2.8815089e-08 -516.02669 0 1312175 -516.02669 -516.02669 -4.5098412e-09 -5.5459766e-09 -7.1465693e-10 -7.2688899e-09 -516.02669 0 Loop time of 0.926629 on 1 procs for 767 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.025763264 -516.026693904 -516.026693904 Force two-norm initial, final = 0.589307 1.4517e-11 Force max component initial, final = 0.343048 5.7445e-12 Final line search alpha, max atom move = 1 5.7445e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78283 | 0.78283 | 0.78283 | 0.0 | 84.48 Neigh | 0.031077 | 0.031077 | 0.031077 | 0.0 | 3.35 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 2.90 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.10 Other | | 0.08475 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1312175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312175 -516.04388 -516.04388 -63.416826 433.12775 -404.00617 -219.37206 -516.04388 0 1312200 -516.04411 -516.04411 -38.578854 -75.523865 -47.483789 7.2710912 -516.04411 0 1312300 -516.04413 -516.04413 0.12459419 -0.44356593 -0.69951004 1.5168585 -516.04413 0 1312400 -516.04413 -516.04413 -0.18248549 -0.20360013 -0.14784585 -0.19601049 -516.04413 0 1312415 -516.04413 -516.04413 -0.064402802 -0.029617979 -0.091824661 -0.071765766 -516.04413 0 Loop time of 0.283316 on 1 procs for 240 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.043877866 -516.044126746 -516.044126746 Force two-norm initial, final = 0.502663 9.63094e-05 Force max component initial, final = 0.342237 7.25659e-05 Final line search alpha, max atom move = 1 7.25659e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23845 | 0.23845 | 0.23845 | 0.0 | 84.16 Neigh | 0.011136 | 0.011136 | 0.011136 | 0.0 | 3.93 Comm | 0.0081584 | 0.0081584 | 0.0081584 | 0.0 | 2.88 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.09 Other | | 0.02524 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312415 -516.03004 -516.03004 61.641708 413.80481 -376.19574 147.31605 -516.03004 0 1312500 -516.03022 -516.03022 0.36960901 0.47122194 -0.56005726 1.1976623 -516.03022 0 1312600 -516.03022 -516.03022 0.07757094 0.12592285 0.018459092 0.08833088 -516.03022 0 1312700 -516.03022 -516.03022 0.018348364 0.048746032 0.0013204634 0.0049785966 -516.03022 0 1312800 -516.03022 -516.03022 -5.9039484e-05 -0.0026080497 0.0022619241 0.00016900719 -516.03022 0 1312801 -516.03022 -516.03022 3.9927727e-06 0.00023109043 -0.00016713604 -5.1976066e-05 -516.03022 0 Loop time of 0.458939 on 1 procs for 386 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.030044031 -516.030217161 -516.030217161 Force two-norm initial, final = 0.460237 8.36078e-07 Force max component initial, final = 0.326952 1.87266e-07 Final line search alpha, max atom move = 1 1.87266e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39301 | 0.39301 | 0.39301 | 0.0 | 85.64 Neigh | 0.010075 | 0.010075 | 0.010075 | 0.0 | 2.20 Comm | 0.013033 | 0.013033 | 0.013033 | 0.0 | 2.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.10 Other | | 0.04228 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1312801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312801 -515.97789 -515.97789 164.10549 327.18886 -331.85673 496.98433 -515.97789 0 1312900 -515.97923 -515.97923 1.8840207 1.8294006 2.5709279 1.2517335 -515.97923 0 1313000 -515.97923 -515.97923 -0.55656961 -2.8400264 3.8097316 -2.6394141 -515.97923 0 1313100 -515.97923 -515.97923 -0.46596035 0.33960457 -0.53971175 -1.1977739 -515.97923 0 1313200 -515.97923 -515.97923 0.0074355763 -0.0056341585 0.051592143 -0.023651255 -515.97923 0 1313300 -515.97923 -515.97923 0.0006798271 -0.026830528 0.016120337 0.012749672 -515.97923 0 1313302 -515.97923 -515.97923 0.012442786 0.015140318 0.015348137 0.0068399022 -515.97923 0 Loop time of 0.598531 on 1 procs for 501 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.977891289 -515.979231489 -515.979231489 Force two-norm initial, final = 0.569307 2.44308e-05 Force max component initial, final = 0.392689 1.21307e-05 Final line search alpha, max atom move = 1 1.21307e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5046 | 0.5046 | 0.5046 | 0.0 | 84.31 Neigh | 0.021798 | 0.021798 | 0.021798 | 0.0 | 3.64 Comm | 0.017306 | 0.017306 | 0.017306 | 0.0 | 2.89 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.05416 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1313302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313302 -515.88959 -515.88959 345.01047 258.6921 -247.93589 1024.2752 -515.88959 0 1313400 -515.89387 -515.89387 14.819202 9.5043565 28.346792 6.606457 -515.89387 0 1313500 -515.8939 -515.8939 0.56675747 2.2361202 0.15560359 -0.69145141 -515.8939 0 1313600 -515.8939 -515.8939 0.63505674 -0.17849281 1.3740547 0.70960833 -515.8939 0 1313700 -515.8939 -515.8939 -0.17227415 -0.10486287 -0.6752981 0.26333851 -515.8939 0 1313800 -515.8939 -515.8939 -0.00293141 0.0081877713 -0.031334512 0.014352511 -515.8939 0 1313900 -515.8939 -515.8939 0.0013852282 -0.014835012 -0.0043901643 0.023380861 -515.8939 0 1314000 -515.8939 -515.8939 0.0022899802 0.0010772787 0.00038557071 0.0054070911 -515.8939 0 1314100 -515.8939 -515.8939 -2.9719013e-05 -3.6828242e-05 -2.4363504e-05 -2.7965294e-05 -515.8939 0 1314125 -515.8939 -515.8939 5.2499914e-06 4.7559169e-06 3.9766853e-06 7.0173718e-06 -515.8939 0 Loop time of 0.984602 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889594286 -515.893897911 -515.893897911 Force two-norm initial, final = 0.917628 7.42431e-09 Force max component initial, final = 0.809423 5.54483e-09 Final line search alpha, max atom move = 1 5.54483e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81933 | 0.81933 | 0.81933 | 0.0 | 83.21 Neigh | 0.04619 | 0.04619 | 0.04619 | 0.0 | 4.69 Comm | 0.02943 | 0.02943 | 0.02943 | 0.0 | 2.99 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.10 Other | | 0.08854 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1314125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314125 -515.77502 -515.77502 517.74518 188.42936 -145.78957 1510.5958 -515.77502 0 1314200 -515.78313 -515.78313 52.703204 19.215966 82.461244 56.432401 -515.78313 0 1314300 -515.78322 -515.78322 -0.15610039 1.0376272 -0.66572141 -0.84020697 -515.78322 0 1314400 -515.78322 -515.78322 0.11162167 0.19270931 -0.10061047 0.24276618 -515.78322 0 1314500 -515.78322 -515.78322 0.038614156 0.041967754 0.036530206 0.037344509 -515.78322 0 1314538 -515.78322 -515.78322 -0.0011716469 -0.0010887802 -0.0020838418 -0.00034231872 -515.78322 0 Loop time of 0.525975 on 1 procs for 413 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775024547 -515.783223078 -515.783223078 Force two-norm initial, final = 1.28839 7.14144e-06 Force max component initial, final = 1.19403 1.77128e-06 Final line search alpha, max atom move = 1 1.77128e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42724 | 0.42724 | 0.42724 | 0.0 | 81.23 Neigh | 0.036132 | 0.036132 | 0.036132 | 0.0 | 6.87 Comm | 0.016165 | 0.016165 | 0.016165 | 0.0 | 3.07 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.04586 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1314538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314538 -515.64845 -515.64845 629.40004 108.7346 -58.601539 1838.0671 -515.64845 0 1314600 -515.65943 -515.65943 -224.97178 -199.50888 -172.4068 -302.99966 -515.65943 0 1314700 -515.65962 -515.65962 -2.7127092 -13.366436 15.674219 -10.445911 -515.65962 0 1314800 -515.65963 -515.65963 4.8067045 7.5004 0.18576116 6.7339523 -515.65963 0 1314900 -515.65963 -515.65963 -0.050661788 0.099135224 -0.2101878 -0.040932785 -515.65963 0 1315000 -515.65963 -515.65963 -0.084463731 0.033646899 0.017145496 -0.30418359 -515.65963 0 1315100 -515.65963 -515.65963 -0.007707727 -0.017009679 -0.010114699 0.0040011972 -515.65963 0 1315200 -515.65963 -515.65963 -0.0011710002 -0.0019497074 2.9841304e-05 -0.0015931345 -515.65963 0 1315242 -515.65963 -515.65963 -5.4773186e-06 -0.00047044103 -0.0049438454 0.0053978545 -515.65963 0 Loop time of 0.851749 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.648446342 -515.659627166 -515.659627166 Force two-norm initial, final = 1.54676 5.82277e-06 Force max component initial, final = 1.45343 4.26776e-06 Final line search alpha, max atom move = 1 4.26776e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70243 | 0.70243 | 0.70243 | 0.0 | 82.47 Neigh | 0.048387 | 0.048387 | 0.048387 | 0.0 | 5.68 Comm | 0.025435 | 0.025435 | 0.025435 | 0.0 | 2.99 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.10 Other | | 0.07452 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315242 -515.52019 -515.52019 623.06592 -17.190172 -41.627597 1928.0155 -515.52019 0 1315300 -515.53162 -515.53162 143.12181 145.05453 180.56371 103.74718 -515.53162 0 1315400 -515.53193 -515.53193 -2.5835983 -1.64256 -5.7292476 -0.3789873 -515.53193 0 1315500 -515.53193 -515.53193 0.59327659 0.77577535 0.41006768 0.59398676 -515.53193 0 1315600 -515.53194 -515.53194 0.11019252 0.20888776 0.11024899 0.011440798 -515.53194 0 1315700 -515.53194 -515.53194 0.033189448 0.031951795 0.023318232 0.044298318 -515.53194 0 1315717 -515.53194 -515.53194 -0.00030896964 0.00011451785 -0.0026286442 0.0015872175 -515.53194 0 Loop time of 0.630489 on 1 procs for 475 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.52019248 -515.531935185 -515.531935185 Force two-norm initial, final = 1.61854 3.05511e-06 Force max component initial, final = 1.52524 2.08039e-06 Final line search alpha, max atom move = 1 2.08039e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51037 | 0.51037 | 0.51037 | 0.0 | 80.95 Neigh | 0.048354 | 0.048354 | 0.048354 | 0.0 | 7.67 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 2.98 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.09 Other | | 0.05232 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315717 -515.39685 -515.39685 648.59135 -37.06454 21.455131 1961.3834 -515.39685 0 1315800 -515.40845 -515.40845 28.310886 -6.0035841 83.634731 7.3015114 -515.40845 0 1315900 -515.40863 -515.40863 -20.460671 -11.999253 -25.407845 -23.974916 -515.40863 0 1316000 -515.40864 -515.40864 -1.4326236 1.6978823 -2.0706973 -3.9250557 -515.40864 0 1316100 -515.40864 -515.40864 -0.0041292946 0.020237385 -0.091254281 0.058629012 -515.40864 0 1316200 -515.40864 -515.40864 0.004098377 -0.00090112046 0.0066062597 0.0065899919 -515.40864 0 1316300 -515.40864 -515.40864 0.00055121894 0.00080121225 0.00055797445 0.00029447011 -515.40864 0 1316400 -515.40864 -515.40864 3.1184413e-06 -2.7494074e-07 5.1529671e-06 4.4772976e-06 -515.40864 0 1316500 -515.40864 -515.40864 -7.6477652e-08 -1.4817101e-07 1.6247077e-07 -2.4373272e-07 -515.40864 0 1316506 -515.40864 -515.40864 -8.0820923e-10 -5.0460252e-09 -5.1045651e-09 7.7259626e-09 -515.40864 0 Loop time of 1.0302 on 1 procs for 789 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 = -515.396851385 -515.408643182 -515.408643182 Force two-norm initial, final = 1.64325 1.99943e-11 Force max component initial, final = 1.55233 6.11415e-12 Final line search alpha, max atom move = 1 6.11415e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84257 | 0.84257 | 0.84257 | 0.0 | 81.79 Neigh | 0.064277 | 0.064277 | 0.064277 | 0.0 | 6.24 Comm | 0.030111 | 0.030111 | 0.030111 | 0.0 | 2.92 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.09 Other | | 0.09211 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 127 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316506 -515.28534 -515.28534 598.96244 -101.51197 41.462845 1856.9364 -515.28534 0 1316600 -515.29567 -515.29567 51.950022 140.86997 -25.063544 40.043642 -515.29567 0 1316700 -515.2957 -515.2957 -0.93164207 6.2735883 -2.3155718 -6.7529427 -515.2957 0 1316800 -515.2957 -515.2957 0.009444711 -0.4534046 0.87558916 -0.39385043 -515.2957 0 1316900 -515.2957 -515.2957 -0.10132721 -0.051758367 -0.13329445 -0.1189288 -515.2957 0 1317000 -515.2957 -515.2957 -0.032066222 -0.043124013 -0.025726988 -0.027347665 -515.2957 0 1317092 -515.2957 -515.2957 -0.0078643659 -0.0069664582 -0.0086509134 -0.0079757263 -515.2957 0 Loop time of 0.76438 on 1 procs for 586 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 = -515.285338773 -515.295703912 -515.295703912 Force two-norm initial, final = 1.55578 1.86551e-05 Force max component initial, final = 1.47037 6.85277e-06 Final line search alpha, max atom move = 1 6.85277e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63609 | 0.63609 | 0.63609 | 0.0 | 83.22 Neigh | 0.040966 | 0.040966 | 0.040966 | 0.0 | 5.36 Comm | 0.021647 | 0.021647 | 0.021647 | 0.0 | 2.83 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.09 Other | | 0.06488 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1317092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317092 -515.18616 -515.18616 528.40628 -142.60662 44.735249 1683.0902 -515.18616 0 1317100 -515.19262 -515.19262 -982.45764 -1334.4595 -779.58165 -833.33175 -515.19262 0 1317200 -515.19457 -515.19457 -1.2573438 2.5516051 -4.9339371 -1.3896994 -515.19457 0 1317300 -515.19457 -515.19457 0.18403511 1.0119474 0.22439789 -0.68424 -515.19457 0 1317400 -515.19457 -515.19457 -0.094446674 -0.096216043 -0.078620218 -0.10850376 -515.19457 0 1317500 -515.19457 -515.19457 -0.040524863 0.064630945 -0.070783932 -0.1154216 -515.19457 0 1317600 -515.19457 -515.19457 -0.0015728326 -0.0023581659 -0.0005890412 -0.0017712906 -515.19457 0 1317700 -515.19457 -515.19457 -2.1723755e-05 -0.00014074779 0.00010270461 -2.7128086e-05 -515.19457 0 1317800 -515.19457 -515.19457 -3.2773604e-08 5.8250666e-06 -6.09618e-06 1.7279256e-07 -515.19457 0 1317900 -515.19457 -515.19457 -9.5132563e-09 5.0663469e-09 -6.2441062e-08 2.8834947e-08 -515.19457 0 1317910 -515.19457 -515.19457 1.8986957e-08 4.7491817e-08 2.9466572e-08 -1.9997519e-08 -515.19457 0 Loop time of 0.968501 on 1 procs for 818 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.186160966 -515.19457371 -515.19457371 Force two-norm initial, final = 1.41158 4.79488e-11 Force max component initial, final = 1.33332 3.76422e-11 Final line search alpha, max atom move = 1 3.76422e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80279 | 0.80279 | 0.80279 | 0.0 | 82.89 Neigh | 0.050246 | 0.050246 | 0.050246 | 0.0 | 5.19 Comm | 0.028825 | 0.028825 | 0.028825 | 0.0 | 2.98 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.10 Other | | 0.08551 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 96 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 : 1317910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317910 -515.10013 -515.10013 450.59205 -127.2745 8.7890354 1470.2616 -515.10013 0 1318000 -515.10647 -515.10647 -90.684666 41.770601 -119.99949 -193.82511 -515.10647 0 1318100 -515.10654 -515.10654 -1.5784262 -5.7685847 2.5936494 -1.5603433 -515.10654 0 1318200 -515.10655 -515.10655 -1.3276766 0.59783563 -3.5547164 -1.0261489 -515.10655 0 1318300 -515.10655 -515.10655 -0.017520831 -0.013854456 0.10646041 -0.14516845 -515.10655 0 1318400 -515.10655 -515.10655 0.0017768641 -0.0025930496 0.0033796734 0.0045439686 -515.10655 0 1318439 -515.10655 -515.10655 -0.0023996113 7.5851269e-05 -0.0026092001 -0.0046654851 -515.10655 0 Loop time of 0.665769 on 1 procs for 529 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.100132421 -515.106545288 -515.106545288 Force two-norm initial, final = 1.23207 5.7027e-06 Force max component initial, final = 1.16519 3.69719e-06 Final line search alpha, max atom move = 1 3.69719e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52889 | 0.52889 | 0.52889 | 0.0 | 79.44 Neigh | 0.059055 | 0.059055 | 0.059055 | 0.0 | 8.87 Comm | 0.020488 | 0.020488 | 0.020488 | 0.0 | 3.08 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05662 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1318439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318439 -515.02789 -515.02789 394.92198 -89.068254 20.560168 1253.274 -515.02789 0 1318500 -515.03247 -515.03247 -8.7390323 -2.6704408 9.2060018 -32.752658 -515.03247 0 1318600 -515.03257 -515.03257 5.4158252 15.402532 5.0094681 -4.1645245 -515.03257 0 1318700 -515.03257 -515.03257 0.074908356 0.27078987 -0.71114244 0.66507764 -515.03257 0 1318800 -515.03257 -515.03257 -0.10233448 -0.2783062 0.29423225 -0.3229295 -515.03257 0 1318900 -515.03257 -515.03257 0.0010564942 0.0010507058 0.0029185859 -0.00079980915 -515.03257 0 1318932 -515.03257 -515.03257 0.00021396265 0.00056119157 -0.0023812212 0.0024619175 -515.03257 0 Loop time of 0.593601 on 1 procs for 493 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.027893494 -515.032571267 -515.032571267 Force two-norm initial, final = 1.04863 2.78632e-06 Force max component initial, final = 0.993587 1.95171e-06 Final line search alpha, max atom move = 1 1.95171e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48547 | 0.48547 | 0.48547 | 0.0 | 81.78 Neigh | 0.036609 | 0.036609 | 0.036609 | 0.0 | 6.17 Comm | 0.01832 | 0.01832 | 0.01832 | 0.0 | 3.09 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.10 Other | | 0.0525 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1318932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318932 -514.97003 -514.97003 339.87262 -36.707859 29.623746 1026.702 -514.97003 0 1319000 -514.97311 -514.97311 6.4038742 -26.510746 53.632595 -7.910226 -514.97311 0 1319100 -514.97319 -514.97319 0.80733731 6.8417111 -2.0109861 -2.4087131 -514.97319 0 1319200 -514.97319 -514.97319 1.1563237 1.4678509 1.379159 0.62196124 -514.97319 0 1319300 -514.97319 -514.97319 -0.05891534 0.092191671 -0.090856912 -0.17808078 -514.97319 0 1319400 -514.97319 -514.97319 -0.0022696106 -0.0079785114 -0.0062736956 0.0074433751 -514.97319 0 1319500 -514.97319 -514.97319 -0.0001869438 -0.0013972473 -0.0010972404 0.0019336562 -514.97319 0 1319600 -514.97319 -514.97319 -6.3991766e-07 -4.3750269e-06 -3.060756e-06 5.51603e-06 -514.97319 0 1319700 -514.97319 -514.97319 -1.8309653e-07 1.438905e-06 2.3669953e-06 -4.3551899e-06 -514.97319 0 1319727 -514.97319 -514.97319 -2.9885242e-10 1.2524676e-09 1.17886e-09 -3.3278849e-09 -514.97319 0 Loop time of 0.943214 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 = -514.970026309 -514.973194651 -514.973194651 Force two-norm initial, final = 0.857456 1.21172e-11 Force max component initial, final = 0.814224 3.25077e-12 Final line search alpha, max atom move = 1 3.25077e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80137 | 0.80137 | 0.80137 | 0.0 | 84.96 Neigh | 0.026862 | 0.026862 | 0.026862 | 0.0 | 2.85 Comm | 0.027308 | 0.027308 | 0.027308 | 0.0 | 2.90 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.10 Other | | 0.08657 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1319727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319727 -514.92677 -514.92677 289.00027 29.278255 37.493845 800.22872 -514.92677 0 1319800 -514.9287 -514.9287 -12.659949 -22.309256 -6.0885418 -9.5820489 -514.9287 0 1319900 -514.92872 -514.92872 -2.0510689 -2.1522905 -1.0831118 -2.9178044 -514.92872 0 1320000 -514.92872 -514.92872 4.0414515 1.6137861 5.2129291 5.2976393 -514.92872 0 1320100 -514.92872 -514.92872 0.00031442893 0.0019273354 0.0043536799 -0.0053377286 -514.92872 0 1320151 -514.92872 -514.92872 0.00020825009 0.046069439 -0.047687773 0.0022430837 -514.92872 0 Loop time of 0.523698 on 1 procs for 424 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.926772433 -514.928722742 -514.928722742 Force two-norm initial, final = 0.668494 5.40796e-05 Force max component initial, final = 0.634798 3.78381e-05 Final line search alpha, max atom move = 1 3.78381e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42827 | 0.42827 | 0.42827 | 0.0 | 81.78 Neigh | 0.032468 | 0.032468 | 0.032468 | 0.0 | 6.20 Comm | 0.015955 | 0.015955 | 0.015955 | 0.0 | 3.05 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.10 Other | | 0.04636 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1320151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320151 -514.8984 -514.8984 244.88135 109.61484 45.009204 580.01999 -514.8984 0 1320200 -514.8994 -514.8994 -11.328023 -14.220435 -6.9626923 -12.80094 -514.8994 0 1320300 -514.89944 -514.89944 0.020622528 0.36449538 -0.28365193 -0.018975862 -514.89944 0 1320400 -514.89944 -514.89944 -0.32103676 -0.13160768 -0.44638783 -0.38511475 -514.89944 0 1320500 -514.89944 -514.89944 -0.15948224 -0.39099504 0.14201066 -0.22946234 -514.89944 0 1320600 -514.89944 -514.89944 0.00013934289 0.00048077198 -0.0013264082 0.0012636649 -514.89944 0 1320700 -514.89944 -514.89944 2.9919075e-05 1.2096624e-05 -1.1390663e-05 8.9051265e-05 -514.89944 0 1320736 -514.89944 -514.89944 7.3591313e-06 6.702696e-06 -3.3174886e-05 4.8549584e-05 -514.89944 0 Loop time of 0.708215 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.898402381 -514.899444427 -514.899444427 Force two-norm initial, final = 0.492588 5.85671e-08 Force max component initial, final = 0.460222 3.85234e-08 Final line search alpha, max atom move = 1 3.85234e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59907 | 0.59907 | 0.59907 | 0.0 | 84.59 Neigh | 0.02296 | 0.02296 | 0.02296 | 0.0 | 3.24 Comm | 0.02053 | 0.02053 | 0.02053 | 0.0 | 2.90 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.06477 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320736 -514.88369 -514.88369 114.34228 -10.915343 51.973811 301.96836 -514.88369 0 1320800 -514.88397 -514.88397 -1.0043905 -3.6836685 -0.57420117 1.2446981 -514.88397 0 1320900 -514.88398 -514.88398 0.3285758 -0.098139553 0.54878062 0.53508633 -514.88398 0 1321000 -514.88398 -514.88398 0.49228228 1.0565067 0.21577761 0.20456258 -514.88398 0 1321100 -514.88398 -514.88398 0.011416241 -0.038126522 -0.04717645 0.1195517 -514.88398 0 1321200 -514.88398 -514.88398 0.012788846 0.0081443189 0.017137453 0.013084765 -514.88398 0 1321300 -514.88398 -514.88398 0.0010110525 0.0010952247 0.00055261742 0.0013853153 -514.88398 0 1321400 -514.88398 -514.88398 9.2948225e-05 2.8848206e-05 0.00011851586 0.0001314806 -514.88398 0 1321500 -514.88398 -514.88398 -2.5436535e-07 2.8335449e-06 -1.8592814e-06 -1.7373595e-06 -514.88398 0 1321600 -514.88398 -514.88398 3.9094061e-09 3.6004965e-08 -2.5470828e-08 1.1940811e-09 -514.88398 0 1321619 -514.88398 -514.88398 -1.1749008e-08 -2.2261306e-08 -3.5593597e-09 -9.4263583e-09 -514.88398 0 Loop time of 1.05104 on 1 procs for 883 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.883690171 -514.883978041 -514.883978041 Force two-norm initial, final = 0.255347 2.05984e-11 Force max component initial, final = 0.239647 1.76688e-11 Final line search alpha, max atom move = 1 1.76688e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90437 | 0.90437 | 0.90437 | 0.0 | 86.04 Neigh | 0.019369 | 0.019369 | 0.019369 | 0.0 | 1.84 Comm | 0.029445 | 0.029445 | 0.029445 | 0.0 | 2.80 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.10 Other | | 0.0966 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1321619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321619 -514.88065 -514.88065 22.187635 3.2085752 3.460247 59.894083 -514.88065 0 1321700 -514.88066 -514.88066 -1.3547464 -0.9684263 -2.6560158 -0.43979703 -514.88066 0 1321800 -514.88066 -514.88066 -1.1613896 -1.8359895 -1.6330521 -0.01512737 -514.88066 0 1321900 -514.88066 -514.88066 -0.33438255 -0.30044369 -0.19051923 -0.51218474 -514.88066 0 1322000 -514.88066 -514.88066 0.086165801 0.086593129 -0.10224793 0.27415221 -514.88066 0 1322100 -514.88066 -514.88066 0.025577423 -0.012619971 0.0800563 0.0092959406 -514.88066 0 1322200 -514.88066 -514.88066 0.022468058 0.055098614 0.026915592 -0.014610033 -514.88066 0 1322300 -514.88066 -514.88066 0.001384005 0.005090749 -0.0013754916 0.00043675743 -514.88066 0 1322400 -514.88066 -514.88066 -2.8622609e-05 -3.453952e-05 -2.0677873e-05 -3.0650435e-05 -514.88066 0 1322500 -514.88066 -514.88066 -6.6818877e-07 -8.2933906e-07 -4.5824596e-07 -7.1698128e-07 -514.88066 0 1322553 -514.88066 -514.88066 3.7031702e-09 3.2999564e-09 1.420097e-09 6.3894571e-09 -514.88066 0 Loop time of 1.09074 on 1 procs for 934 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 = -514.880647107 -514.880658913 -514.880658913 Force two-norm initial, final = 0.0501608 7.23773e-12 Force max component initial, final = 0.0475374 5.07126e-12 Final line search alpha, max atom move = 1 5.07126e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95657 | 0.95657 | 0.95657 | 0.0 | 87.70 Neigh | 0.006228 | 0.006228 | 0.006228 | 0.0 | 0.57 Comm | 0.029476 | 0.029476 | 0.029476 | 0.0 | 2.70 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.10 Other | | 0.09722 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1322553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322553 -514.88976 -514.88976 -69.805266 23.239224 -55.041323 -177.6137 -514.88976 0 1322600 -514.88986 -514.88986 6.3357019 10.097456 -9.7692459 18.678896 -514.88986 0 1322700 -514.88986 -514.88986 -0.82830563 -3.5923448 2.9859152 -1.8784873 -514.88986 0 1322800 -514.88986 -514.88986 -0.44239423 -0.27108108 -0.85585193 -0.20024967 -514.88986 0 1322900 -514.88986 -514.88986 -0.12987832 -0.45316371 -0.014673206 0.078201961 -514.88986 0 1323000 -514.88986 -514.88986 0.0033449807 -0.0068108645 0.0074784669 0.0093673398 -514.88986 0 1323100 -514.88986 -514.88986 0.00027479148 -0.00098795868 0.00064218432 0.0011701488 -514.88986 0 1323151 -514.88986 -514.88986 -1.3478851e-05 7.765471e-06 -3.4932309e-05 -1.3269715e-05 -514.88986 0 Loop time of 0.754678 on 1 procs for 598 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 = -514.889762039 -514.889864448 -514.889864448 Force two-norm initial, final = 0.15546 4.83622e-08 Force max component initial, final = 0.140973 2.7725e-08 Final line search alpha, max atom move = 1 2.7725e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61706 | 0.61706 | 0.61706 | 0.0 | 81.76 Neigh | 0.026029 | 0.026029 | 0.026029 | 0.0 | 3.45 Comm | 0.02187 | 0.02187 | 0.02187 | 0.0 | 2.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.10 Other | | 0.08886 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323151 -514.91095 -514.91095 -175.78658 -37.59228 -68.840672 -420.9268 -514.91095 0 1323200 -514.91152 -514.91152 -10.393427 -21.187052 -6.2367651 -3.7564655 -514.91152 0 1323300 -514.91154 -514.91154 -1.5293608 -0.98281872 -0.23257192 -3.3726916 -514.91154 0 1323400 -514.91154 -514.91154 -0.26414319 0.22387076 -0.438878 -0.57742232 -514.91154 0 1323500 -514.91154 -514.91154 -0.17521239 0.25617735 -0.36662948 -0.41518505 -514.91154 0 1323600 -514.91154 -514.91154 -0.045232541 -0.038878476 -0.045696989 -0.051122158 -514.91154 0 1323700 -514.91154 -514.91154 -0.04787132 -0.074913735 -0.026887097 -0.041813128 -514.91154 0 1323800 -514.91154 -514.91154 -0.002594531 -0.0019068207 -0.0037381427 -0.0021386295 -514.91154 0 1323848 -514.91154 -514.91154 -0.00058953804 -0.00014061991 -0.0013176549 -0.00031033934 -514.91154 0 Loop time of 0.865424 on 1 procs for 697 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 = -514.91095297 -514.911537924 -514.911537924 Force two-norm initial, final = 0.356444 1.2747e-06 Force max component initial, final = 0.334073 1.04563e-06 Final line search alpha, max atom move = 1 1.04563e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7234 | 0.7234 | 0.7234 | 0.0 | 83.59 Neigh | 0.031488 | 0.031488 | 0.031488 | 0.0 | 3.64 Comm | 0.02369 | 0.02369 | 0.02369 | 0.0 | 2.74 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.09 Other | | 0.08592 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1323848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323848 -514.94685 -514.94685 -254.12389 -57.626199 -61.453898 -643.29157 -514.94685 0 1323900 -514.94819 -514.94819 -6.1218668 -2.3101254 -10.430194 -5.6252811 -514.94819 0 1324000 -514.94824 -514.94824 0.13649177 0.062989309 -0.37369791 0.72018391 -514.94824 0 1324100 -514.94824 -514.94824 -0.28656964 -0.24389825 -1.6040731 0.98826243 -514.94824 0 1324200 -514.94824 -514.94824 -0.01369241 0.18183324 -0.039844138 -0.18306633 -514.94824 0 1324300 -514.94824 -514.94824 -0.00017859629 -0.00013876108 -0.0001510877 -0.00024594009 -514.94824 0 1324400 -514.94824 -514.94824 -2.6314306e-05 -3.1740774e-05 -2.4313782e-05 -2.2888361e-05 -514.94824 0 1324500 -514.94824 -514.94824 -5.8789829e-09 -3.4248069e-09 -4.9434442e-09 -9.2686977e-09 -514.94824 0 1324518 -514.94824 -514.94824 1.191947e-09 -1.4253318e-09 2.7704096e-10 4.7241318e-09 -514.94824 0 Loop time of 1.14274 on 1 procs for 670 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 = -514.946848571 -514.948236881 -514.948236881 Force two-norm initial, final = 0.540841 5.26478e-12 Force max component initial, final = 0.51048 3.74872e-12 Final line search alpha, max atom move = 1 3.74872e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94945 | 0.94945 | 0.94945 | 0.0 | 83.09 Neigh | 0.053102 | 0.053102 | 0.053102 | 0.0 | 4.65 Comm | 0.020735 | 0.020735 | 0.020735 | 0.0 | 1.81 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.06 Other | | 0.1186 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1324518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324518 -514.99772 -514.99772 -290.92538 12.632028 -53.852833 -831.55534 -514.99772 0 1324600 -515.00005 -515.00005 -1.6323818 -2.8011815 -5.9211323 3.8251683 -515.00005 0 1324700 -515.00008 -515.00008 -1.6577583 -0.83526729 -1.6099695 -2.5280382 -515.00008 0 1324800 -515.00008 -515.00008 -0.45336476 -0.68508917 -1.2695526 0.5945475 -515.00008 0 1324900 -515.00008 -515.00008 -0.20220389 -0.19159073 -0.27590942 -0.13911153 -515.00008 0 1324970 -515.00008 -515.00008 -0.0066465771 -0.031878211 -0.050213118 0.062151598 -515.00008 0 Loop time of 0.582575 on 1 procs for 452 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 = -514.997718255 -515.000080555 -515.000080555 Force two-norm initial, final = 0.695685 6.84959e-05 Force max component initial, final = 0.659732 4.93095e-05 Final line search alpha, max atom move = 1 4.93095e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49272 | 0.49272 | 0.49272 | 0.0 | 84.58 Neigh | 0.019756 | 0.019756 | 0.019756 | 0.0 | 3.39 Comm | 0.01362 | 0.01362 | 0.01362 | 0.0 | 2.34 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.08 Other | | 0.05593 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1324970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324970 -515.06322 -515.06322 -330.39231 69.072526 -45.788222 -1014.4612 -515.06322 0 1325000 -515.06648 -515.06648 -1.1061005 -85.882742 -7.5072734 90.071714 -515.06648 0 1325100 -515.06679 -515.06679 -10.79451 -5.7173299 -48.263905 21.597705 -515.06679 0 1325200 -515.06681 -515.06681 -0.66942579 -0.2622294 2.4690026 -4.2150506 -515.06681 0 1325300 -515.06681 -515.06681 3.1710972 5.0608765 0.50955742 3.9428577 -515.06681 0 1325400 -515.06681 -515.06681 -0.044519976 0.027243884 0.33640373 -0.49720754 -515.06681 0 1325500 -515.06681 -515.06681 -4.8097738e-05 -0.003465471 0.0022477695 0.0010734083 -515.06681 0 1325514 -515.06681 -515.06681 0.0015128035 0.00056764945 0.0023004037 0.0016703573 -515.06681 0 Loop time of 0.598779 on 1 procs for 544 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.063220734 -515.066808781 -515.066808781 Force two-norm initial, final = 0.850174 2.37872e-06 Force max component initial, final = 0.804638 1.8241e-06 Final line search alpha, max atom move = 1 1.8241e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47306 | 0.47306 | 0.47306 | 0.0 | 79.00 Neigh | 0.058059 | 0.058059 | 0.058059 | 0.0 | 9.70 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 3.13 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.04828 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1325514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325514 -515.14301 -515.14301 -374.95851 110.18473 -36.006338 -1199.0539 -515.14301 0 1325600 -515.14796 -515.14796 -10.568051 -9.7412845 -39.505388 17.542521 -515.14796 0 1325700 -515.14803 -515.14803 2.2280111 12.404361 -0.31800619 -5.4023214 -515.14803 0 1325800 -515.14804 -515.14804 -0.69834512 -0.40980687 -1.2922347 -0.39299384 -515.14804 0 1325900 -515.14804 -515.14804 -0.18948291 -0.25166578 -0.28250419 -0.034278742 -515.14804 0 1326000 -515.14804 -515.14804 -0.063789101 -0.075512671 -0.040930331 -0.074924302 -515.14804 0 1326100 -515.14804 -515.14804 -0.025507971 -0.010708097 -0.04315597 -0.022659846 -515.14804 0 1326200 -515.14804 -515.14804 -0.0057551122 -0.0045288767 -0.0097549982 -0.0029814616 -515.14804 0 1326300 -515.14804 -515.14804 -6.5166352e-05 -0.00040402533 0.00017418503 3.4341241e-05 -515.14804 0 1326400 -515.14804 -515.14804 3.1086843e-08 1.3501949e-07 9.7627321e-08 -1.3938628e-07 -515.14804 0 1326425 -515.14804 -515.14804 7.5506953e-08 -8.610906e-08 -1.7561343e-08 3.3019126e-07 -515.14804 0 Loop time of 1.34713 on 1 procs for 911 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 = -515.143013664 -515.14803821 -515.14803821 Force two-norm initial, final = 1.00607 2.71975e-10 Force max component initial, final = 0.950767 2.61833e-10 Final line search alpha, max atom move = 1 2.61833e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 81.14 Neigh | 0.058343 | 0.058343 | 0.058343 | 0.0 | 4.33 Comm | 0.044914 | 0.044914 | 0.044914 | 0.0 | 3.33 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.07 Other | | 0.1496 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1326425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326425 -515.23622 -515.23622 -451.42636 118.20417 -23.775914 -1448.7073 -515.23622 0 1326500 -515.24285 -515.24285 52.836354 27.81104 -18.774812 149.47283 -515.24285 0 1326600 -515.24299 -515.24299 -6.4647518 -12.847885 -8.6130303 2.0666597 -515.24299 0 1326700 -515.243 -515.243 -2.1059609 -13.097285 13.055566 -6.2761635 -515.243 0 1326800 -515.243 -515.243 0.11001919 0.23643901 0.18967792 -0.096059351 -515.243 0 1326900 -515.243 -515.243 0.0069700217 0.02008342 0.0067536052 -0.0059269604 -515.243 0 1327000 -515.243 -515.243 0.0013747792 0.0006738594 0.0014401182 0.0020103601 -515.243 0 1327100 -515.243 -515.243 0.0001941299 0.00016009244 2.6269013e-05 0.00039602825 -515.243 0 1327200 -515.243 -515.243 -1.4368503e-07 -1.0746327e-06 9.7201368e-07 -3.2843612e-07 -515.243 0 1327272 -515.243 -515.243 -1.2446996e-08 -4.6121162e-08 -1.5868849e-09 1.0367058e-08 -515.243 0 Loop time of 1.00037 on 1 procs for 847 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 = -515.236221356 -515.242999747 -515.242999747 Force two-norm initial, final = 1.20936 4.06649e-11 Force max component initial, final = 1.14834 3.65409e-11 Final line search alpha, max atom move = 1 3.65409e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80922 | 0.80922 | 0.80922 | 0.0 | 80.89 Neigh | 0.071361 | 0.071361 | 0.071361 | 0.0 | 7.13 Comm | 0.037986 | 0.037986 | 0.037986 | 0.0 | 3.80 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.09 Other | | 0.08074 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1327272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327272 -515.34164 -515.34164 -549.53867 101.16183 -67.288328 -1682.4895 -515.34164 0 1327300 -515.34992 -515.34992 -25.678046 -32.261973 29.954339 -74.726505 -515.34992 0 1327400 -515.35059 -515.35059 16.378286 0.77183518 30.05982 18.303202 -515.35059 0 1327500 -515.35061 -515.35061 -0.83438598 -2.782137 2.901037 -2.622058 -515.35061 0 1327600 -515.35061 -515.35061 0.83809677 1.6489349 -1.3419226 2.207278 -515.35061 0 1327700 -515.35061 -515.35061 0.045192923 -0.018276726 -0.02365591 0.17751141 -515.35061 0 1327800 -515.35061 -515.35061 0.14271472 0.22909073 -0.067878769 0.2669322 -515.35061 0 1327900 -515.35061 -515.35061 0.012263973 0.0032643907 0.024202525 0.0093250029 -515.35061 0 1328000 -515.35061 -515.35061 -0.00050182403 0.0092229422 -0.011375774 0.00064735936 -515.35061 0 1328100 -515.35061 -515.35061 1.4765044e-06 -2.6287661e-05 3.4210445e-05 -3.4932706e-06 -515.35061 0 1328200 -515.35061 -515.35061 -8.7245003e-08 -1.8605642e-07 2.4376877e-07 -3.1944736e-07 -515.35061 0 1328208 -515.35061 -515.35061 -8.3772182e-08 -1.0480468e-07 1.013264e-07 -2.4783826e-07 -515.35061 0 Loop time of 1.30666 on 1 procs for 936 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 = -515.341641369 -515.35061253 -515.35061253 Force two-norm initial, final = 1.40012 2.33265e-10 Force max component initial, final = 1.33315 1.96396e-10 Final line search alpha, max atom move = 1 1.96396e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1268 | 1.1268 | 1.1268 | 0.0 | 86.23 Neigh | 0.058092 | 0.058092 | 0.058092 | 0.0 | 4.45 Comm | 0.031272 | 0.031272 | 0.031272 | 0.0 | 2.39 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.07 Other | | 0.0893 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328208 -515.45925 -515.45925 -712.80268 -41.214909 -71.032591 -2026.1606 -515.45925 0 1328300 -515.47169 -515.47169 14.982459 8.1788821 12.402606 24.365889 -515.47169 0 1328400 -515.47177 -515.47177 1.2317793 0.98399312 0.26132713 2.4500177 -515.47177 0 1328500 -515.47177 -515.47177 -1.2757047 0.49353509 -2.4327384 -1.8879108 -515.47177 0 1328600 -515.47177 -515.47177 0.6909172 2.2527678 0.48924873 -0.6692649 -515.47177 0 1328700 -515.47177 -515.47177 -0.10325413 -0.12744366 0.012931739 -0.19525048 -515.47177 0 1328800 -515.47177 -515.47177 -0.028508071 -0.020875019 -0.034466908 -0.030182287 -515.47177 0 1328900 -515.47177 -515.47177 -0.02983729 -0.030592176 -0.0088343277 -0.050085365 -515.47177 0 1328963 -515.47177 -515.47177 -4.2439557e-05 0.00039691105 0.00031786791 -0.00084209763 -515.47177 0 Loop time of 0.940982 on 1 procs for 755 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 = -515.459245436 -515.471773631 -515.471773631 Force two-norm initial, final = 1.67365 2.25186e-06 Force max component initial, final = 1.60477 6.67022e-07 Final line search alpha, max atom move = 1 6.67022e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78828 | 0.78828 | 0.78828 | 0.0 | 83.77 Neigh | 0.036178 | 0.036178 | 0.036178 | 0.0 | 3.84 Comm | 0.024859 | 0.024859 | 0.024859 | 0.0 | 2.64 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.09 Other | | 0.09072 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 1328963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328963 -515.59239 -515.59239 -713.47327 -50.495957 -28.966977 -2060.9569 -515.59239 0 1329000 -515.60434 -515.60434 202.78287 398.46845 50.255672 159.62448 -515.60434 0 1329100 -515.60549 -515.60549 -14.688335 -14.281454 -26.957479 -2.8260714 -515.60549 0 1329200 -515.60552 -515.60552 2.7572895 2.7066086 5.5604814 0.004778471 -515.60552 0 1329300 -515.60552 -515.60552 0.13346502 1.4902699 1.6941807 -2.7840555 -515.60552 0 1329400 -515.60552 -515.60552 0.028792286 0.13215691 0.0032314738 -0.049011521 -515.60552 0 1329500 -515.60552 -515.60552 0.0018403794 0.0013982012 -0.0010203414 0.0051432784 -515.60552 0 1329522 -515.60552 -515.60552 0.0018497313 0.0032620616 0.0045411731 -0.0022540409 -515.60552 0 Loop time of 1.09491 on 1 procs for 559 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 = -515.592387557 -515.605520111 -515.605520111 Force two-norm initial, final = 1.70507 2.02831e-05 Force max component initial, final = 1.63138 5.81604e-06 Final line search alpha, max atom move = 1 5.81604e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89703 | 0.89703 | 0.89703 | 0.0 | 81.93 Neigh | 0.075742 | 0.075742 | 0.075742 | 0.0 | 6.92 Comm | 0.020007 | 0.020007 | 0.020007 | 0.0 | 1.83 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.05 Other | | 0.1014 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1329522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329522 -515.73033 -515.73033 -672.58774 -67.539518 36.249778 -1986.4735 -515.73033 0 1329600 -515.74254 -515.74254 38.842703 -93.317698 114.47583 95.36998 -515.74254 0 1329700 -515.74275 -515.74275 -11.112909 -18.158952 1.7451614 -16.924936 -515.74275 0 1329800 -515.74275 -515.74275 -0.057901575 0.20522052 -0.63787693 0.25895169 -515.74275 0 1329900 -515.74275 -515.74275 -0.018018898 -0.0083580652 -0.058227779 0.01252915 -515.74275 0 1329976 -515.74275 -515.74275 -0.017473384 -0.016085446 -0.020001166 -0.016333539 -515.74275 0 Loop time of 0.544425 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730326786 -515.742753102 -515.742753102 Force two-norm initial, final = 1.64711 2.90159e-05 Force max component initial, final = 1.57157 1.58157e-05 Final line search alpha, max atom move = 1 1.58157e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43747 | 0.43747 | 0.43747 | 0.0 | 80.35 Neigh | 0.042926 | 0.042926 | 0.042926 | 0.0 | 7.88 Comm | 0.016855 | 0.016855 | 0.016855 | 0.0 | 3.10 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.11 Other | | 0.04649 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1329976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329976 -515.86276 -515.86276 -660.53796 -206.92457 56.5726 -1831.2619 -515.86276 0 1330000 -515.87239 -515.87239 79.550094 -344.69348 399.70237 183.64139 -515.87239 0 1330100 -515.87341 -515.87341 -32.553139 -21.389229 -68.329627 -7.9405597 -515.87341 0 1330200 -515.87342 -515.87342 -0.37134786 5.5091195 -2.3677473 -4.2554158 -515.87342 0 1330300 -515.87343 -515.87343 2.1358987 -0.16296811 3.9920345 2.5786297 -515.87343 0 1330400 -515.87343 -515.87343 0.062886221 -0.020471718 0.065413295 0.14371709 -515.87343 0 1330500 -515.87343 -515.87343 -8.5603381e-05 -0.0021220955 0.0047209443 -0.0028556589 -515.87343 0 1330596 -515.87343 -515.87343 -7.9843799e-06 -6.3512553e-06 -2.8627441e-06 -1.473914e-05 -515.87343 0 Loop time of 0.800854 on 1 procs for 620 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 = -515.862757027 -515.873427008 -515.873427008 Force two-norm initial, final = 1.52947 2.39054e-08 Force max component initial, final = 1.44806 1.16565e-08 Final line search alpha, max atom move = 1 1.16565e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61012 | 0.61012 | 0.61012 | 0.0 | 76.18 Neigh | 0.08857 | 0.08857 | 0.08857 | 0.0 | 11.06 Comm | 0.023126 | 0.023126 | 0.023126 | 0.0 | 2.89 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.0782 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330596 -515.97737 -515.97737 -536.66604 -268.95222 159.49342 -1500.5393 -515.97737 0 1330600 -515.98151 -515.98151 -1274.8839 -569.13153 -1645.007 -1610.513 -515.98151 0 1330700 -515.9845 -515.9845 -111.13909 -135.67735 -146.99135 -50.748575 -515.9845 0 1330800 -515.98454 -515.98454 -1.5722454 2.3620126 -5.625125 -1.4536238 -515.98454 0 1330900 -515.98454 -515.98454 -0.12773792 -0.85432968 -0.068667341 0.53978326 -515.98454 0 1331000 -515.98454 -515.98454 1.1110691 0.67329357 1.3567928 1.3031209 -515.98454 0 1331100 -515.98454 -515.98454 0.015990205 -0.004787865 0.025791641 0.026966839 -515.98454 0 1331129 -515.98454 -515.98454 0.062108083 0.031987174 0.21286793 -0.058530857 -515.98454 0 Loop time of 0.675915 on 1 procs for 533 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 = -515.977368294 -515.984542019 -515.984542019 Force two-norm initial, final = 1.27149 0.00017757 Force max component initial, final = 1.186 0.000168172 Final line search alpha, max atom move = 1 0.000168172 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55645 | 0.55645 | 0.55645 | 0.0 | 82.33 Neigh | 0.046241 | 0.046241 | 0.046241 | 0.0 | 6.84 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 2.82 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.08 Other | | 0.05345 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1331129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331129 -516.05986 -516.05986 -377.22588 -351.32162 266.23911 -1046.5951 -516.05986 0 1331200 -516.06328 -516.06328 -7.169834 -11.440414 23.579958 -33.649046 -516.06328 0 1331300 -516.06334 -516.06334 -1.4343502 2.3372325 2.4163153 -9.0565984 -516.06334 0 1331400 -516.06334 -516.06334 1.8460397 3.704351 -0.31555754 2.1493256 -516.06334 0 1331500 -516.06334 -516.06334 0.59971563 -1.2697308 1.6350302 1.4338475 -516.06334 0 1331600 -516.06334 -516.06334 -0.079167896 -0.15571587 -0.089059121 0.0072713057 -516.06334 0 1331700 -516.06334 -516.06334 0.0061125701 0.010302161 0.0088399593 -0.00080441041 -516.06334 0 1331798 -516.06334 -516.06334 -0.0035375961 -0.0042613234 0.0039208102 -0.010272275 -516.06334 0 Loop time of 0.754495 on 1 procs for 669 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.059855731 -516.063337236 -516.063337236 Force two-norm initial, final = 0.937817 9.44321e-06 Force max component initial, final = 0.826924 8.11708e-06 Final line search alpha, max atom move = 1 8.11708e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61616 | 0.61616 | 0.61616 | 0.0 | 81.66 Neigh | 0.047808 | 0.047808 | 0.047808 | 0.0 | 6.34 Comm | 0.022501 | 0.022501 | 0.022501 | 0.0 | 2.98 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.0672 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1331798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331798 -516.10144 -516.10144 -195.15488 -429.34412 363.02151 -519.14204 -516.10144 0 1331800 -516.10155 -516.10155 -62.911637 -68.921184 -114.60532 -5.2084049 -516.10155 0 1331900 -516.10231 -516.10231 8.2532124 0.37649892 29.47059 -5.0874518 -516.10231 0 1332000 -516.10233 -516.10233 -0.079463898 -0.68208186 -1.9443263 2.3880165 -516.10233 0 1332100 -516.10233 -516.10233 0.55673984 0.93746598 1.2939961 -0.56124259 -516.10233 0 1332200 -516.10233 -516.10233 0.10514109 0.76307018 -1.3953028 0.94765595 -516.10233 0 1332300 -516.10233 -516.10233 -0.0026582543 -0.0046017715 -0.0021479328 -0.0012250585 -516.10233 0 1332327 -516.10233 -516.10233 -5.3941288e-05 -0.0026103254 0.0081222335 -0.0056737319 -516.10233 0 Loop time of 0.647578 on 1 procs for 529 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 = -516.101441708 -516.102329057 -516.102329057 Force two-norm initial, final = 0.619555 8.15679e-06 Force max component initial, final = 0.410084 6.41388e-06 Final line search alpha, max atom move = 1 6.41388e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51938 | 0.51938 | 0.51938 | 0.0 | 80.20 Neigh | 0.057416 | 0.057416 | 0.057416 | 0.0 | 8.87 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 2.99 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.09 Other | | 0.0507 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332327 -516.10169 -516.10169 -13.663644 -478.19925 434.71136 2.4969577 -516.10169 0 1332400 -516.10178 -516.10178 -0.00019891587 -0.0011608828 0.0014937345 -0.00092959927 -516.10178 0 1332500 -516.10178 -516.10178 -1.5849998e-05 -1.6065574e-05 -8.4530081e-06 -2.3031412e-05 -516.10178 0 1332502 -516.10178 -516.10178 -2.0671884e-06 1.1244684e-06 6.3875944e-06 -1.3713628e-05 -516.10178 0 Loop time of 0.194605 on 1 procs for 175 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 = -516.101694354 -516.101777214 -516.101777214 Force two-norm initial, final = 0.510446 2.40289e-08 Force max component initial, final = 0.377699 1.08314e-08 Final line search alpha, max atom move = 1 1.08314e-08 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17191 | 0.17191 | 0.17191 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050902 | 0.0050902 | 0.0050902 | 0.0 | 2.62 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.09 Other | | 0.01737 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 1332502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332502 -516.06836 -516.06836 142.39334 -481.97419 470.05017 439.10405 -516.06836 0 1332600 -516.06903 -516.06903 -9.0282637 -20.686692 4.0539652 -10.452065 -516.06903 0 1332700 -516.06903 -516.06903 0.11298847 -0.2714275 0.17435028 0.43604262 -516.06903 0 1332800 -516.06903 -516.06903 0.11821334 0.23438203 0.67028697 -0.55002896 -516.06903 0 1332860 -516.06903 -516.06903 -0.16076416 -0.23017013 -0.079693436 -0.1724289 -516.06903 0 Loop time of 0.435152 on 1 procs for 358 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 = -516.068356951 -516.069032369 -516.069032369 Force two-norm initial, final = 0.64571 0.000271091 Force max component initial, final = 0.380677 0.000181857 Final line search alpha, max atom move = 1 0.000181857 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35258 | 0.35258 | 0.35258 | 0.0 | 81.03 Neigh | 0.03732 | 0.03732 | 0.03732 | 0.0 | 8.58 Comm | 0.011749 | 0.011749 | 0.011749 | 0.0 | 2.70 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.09 Other | | 0.03304 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1332860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332860 -516.11333 -516.11333 -207.45886 -36.745694 7.2632179 -592.8941 -516.11333 0 1332900 -516.11435 -516.11435 2.7980265 30.139076 -23.574871 1.8298736 -516.11435 0 1333000 -516.11444 -516.11444 -3.5815216 -16.403679 7.8766551 -2.217541 -516.11444 0 1333100 -516.11444 -516.11444 1.0078673 1.4632227 1.4552943 0.10508489 -516.11444 0 1333200 -516.11444 -516.11444 0.48609709 1.0142733 -1.065112 1.50913 -516.11444 0 1333300 -516.11444 -516.11444 0.098156618 0.082315511 0.098441091 0.11371325 -516.11444 0 1333400 -516.11444 -516.11444 0.0037206221 0.005870184 0.0034415916 0.0018500907 -516.11444 0 1333500 -516.11444 -516.11444 0.00037248488 0.00038271554 0.00044516901 0.00028957009 -516.11444 0 1333567 -516.11444 -516.11444 8.4440615e-06 8.3286952e-06 8.3366319e-06 8.6668573e-06 -516.11444 0 Loop time of 0.825893 on 1 procs for 707 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.113334416 -516.114441474 -516.114441474 Force two-norm initial, final = 0.494811 1.35073e-08 Force max component initial, final = 0.468323 6.84637e-09 Final line search alpha, max atom move = 1 6.84637e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68516 | 0.68516 | 0.68516 | 0.0 | 82.96 Neigh | 0.048014 | 0.048014 | 0.048014 | 0.0 | 5.81 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 2.88 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.09 Other | | 0.0681 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 100 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 : 1333567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333567 -516.06489 -516.06489 232.59504 -464.50693 505.80308 656.48898 -516.06489 0 1333600 -516.06617 -516.06617 0.3660976 -13.191283 4.2297818 10.059794 -516.06617 0 1333700 -516.06625 -516.06625 1.7051389 -1.3326425 3.8751223 2.5729368 -516.06625 0 1333800 -516.06625 -516.06625 3.2309003 1.0891145 5.7537957 2.8497907 -516.06625 0 1333900 -516.06625 -516.06625 -0.89153427 -0.12311879 -1.4627281 -1.0887559 -516.06625 0 1333996 -516.06625 -516.06625 0.033152926 0.031074596 -0.0034707532 0.071854935 -516.06625 0 Loop time of 0.493596 on 1 procs for 429 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.064888507 -516.066251588 -516.066251588 Force two-norm initial, final = 0.770337 9.55921e-05 Force max component initial, final = 0.518493 5.67468e-05 Final line search alpha, max atom move = 1 5.67468e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41312 | 0.41312 | 0.41312 | 0.0 | 83.70 Neigh | 0.022784 | 0.022784 | 0.022784 | 0.0 | 4.62 Comm | 0.014341 | 0.014341 | 0.014341 | 0.0 | 2.91 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.10 Other | | 0.04275 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333996 -516.00467 -516.00467 310.34332 -377.2755 471.06849 837.23698 -516.00467 0 1334000 -516.00531 -516.00531 -803.85926 -1185.5541 -1177.0938 -48.929901 -516.00531 0 1334100 -516.00675 -516.00675 -0.70930788 -0.72724435 -1.1288126 -0.27186668 -516.00675 0 1334200 -516.00675 -516.00675 -0.2158045 -0.71746416 0.0080849701 0.061965689 -516.00675 0 1334300 -516.00675 -516.00675 -0.005977852 -0.0036421837 -0.011244158 -0.0030472145 -516.00675 0 1334308 -516.00675 -516.00675 -0.0009943597 -0.0010486871 -0.0055801081 0.0036457161 -516.00675 0 Loop time of 0.381308 on 1 procs for 312 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004667371 -516.006753227 -516.006753227 Force two-norm initial, final = 0.844254 7.71818e-06 Force max component initial, final = 0.661335 4.40796e-06 Final line search alpha, max atom move = 1 4.40796e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30888 | 0.30888 | 0.30888 | 0.0 | 81.01 Neigh | 0.027289 | 0.027289 | 0.027289 | 0.0 | 7.16 Comm | 0.011493 | 0.011493 | 0.011493 | 0.0 | 3.01 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.10 Other | | 0.03319 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1334308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334308 -515.94416 -515.94416 349.01769 -254.70557 412.95812 888.80051 -515.94416 0 1334400 -515.94642 -515.94642 -14.463515 -0.10982478 -2.7621738 -40.518547 -515.94642 0 1334500 -515.94643 -515.94643 -2.6272234 -3.0631762 -3.3563952 -1.462099 -515.94643 0 1334600 -515.94643 -515.94643 -0.69404907 -1.1038172 -0.02086104 -0.95746898 -515.94643 0 1334700 -515.94643 -515.94643 -0.45783823 -0.79006248 -0.18081839 -0.40263383 -515.94643 0 1334791 -515.94643 -515.94643 -0.00048920469 -0.00048388209 0.0081511151 -0.0091348471 -515.94643 0 Loop time of 0.528514 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.944158958 -515.946428128 -515.946428128 Force two-norm initial, final = 0.832061 1.23729e-05 Force max component initial, final = 0.702191 7.21652e-06 Final line search alpha, max atom move = 1 7.21652e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43174 | 0.43174 | 0.43174 | 0.0 | 81.69 Neigh | 0.036415 | 0.036415 | 0.036415 | 0.0 | 6.89 Comm | 0.015999 | 0.015999 | 0.015999 | 0.0 | 3.03 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.09 Other | | 0.0438 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1334791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334791 -515.89144 -515.89144 360.35429 -103.74156 342.45026 842.35417 -515.89144 0 1334800 -515.89299 -515.89299 -110.99169 46.606733 -189.98215 -189.59965 -515.89299 0 1334900 -515.8934 -515.8934 -34.31303 14.262498 -15.396106 -101.80548 -515.8934 0 1335000 -515.89342 -515.89342 -1.1608158 1.4735994 0.13281456 -5.0888613 -515.89342 0 1335100 -515.89342 -515.89342 -0.55448497 -1.151051 -1.4396757 0.92727172 -515.89342 0 1335200 -515.89342 -515.89342 -0.0075655359 -0.029697037 -0.063466329 0.070466759 -515.89342 0 1335300 -515.89342 -515.89342 -0.0049575214 0.017363303 -0.0063318569 -0.02590401 -515.89342 0 1335400 -515.89342 -515.89342 0.0021369113 0.0048867435 0.0016062021 -8.221162e-05 -515.89342 0 1335500 -515.89342 -515.89342 8.3080101e-07 -5.2447873e-05 -4.2402401e-05 9.7342677e-05 -515.89342 0 1335523 -515.89342 -515.89342 2.1887585e-06 -1.9838526e-05 -6.2801585e-06 3.2684961e-05 -515.89342 0 Loop time of 0.809604 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891436883 -515.893416733 -515.893416733 Force two-norm initial, final = 0.753456 3.25141e-08 Force max component initial, final = 0.665633 2.58272e-08 Final line search alpha, max atom move = 1 2.58272e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69034 | 0.69034 | 0.69034 | 0.0 | 85.27 Neigh | 0.024976 | 0.024976 | 0.024976 | 0.0 | 3.08 Comm | 0.022891 | 0.022891 | 0.022891 | 0.0 | 2.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.10 Other | | 0.0704 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1335523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335523 -515.85191 -515.85191 319.64235 -8.8962383 258.12704 709.69626 -515.85191 0 1335600 -515.85325 -515.85325 -51.508552 -35.958418 -75.535152 -43.032086 -515.85325 0 1335700 -515.85326 -515.85326 1.2326328 2.1258457 -0.22066593 1.7927185 -515.85326 0 1335800 -515.85326 -515.85326 -0.10668961 0.76808694 -1.6996382 0.61148244 -515.85326 0 1335900 -515.85326 -515.85326 -0.10763205 1.7750069 -1.3224067 -0.77549635 -515.85326 0 1336000 -515.85326 -515.85326 -0.073758042 0.058379415 -0.079152998 -0.20050054 -515.85326 0 1336100 -515.85326 -515.85326 -0.019057396 0.030048619 -0.043855199 -0.043365608 -515.85326 0 1336200 -515.85326 -515.85326 -0.018460226 -0.057931044 -0.00041082877 0.0029611936 -515.85326 0 1336288 -515.85326 -515.85326 -0.00016770832 -0.00080736022 0.00056184473 -0.00025760948 -515.85326 0 Loop time of 0.841195 on 1 procs for 765 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851912057 -515.853262116 -515.853262116 Force two-norm initial, final = 0.620963 1.60687e-06 Force max component initial, final = 0.560928 6.38252e-07 Final line search alpha, max atom move = 1 6.38252e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72018 | 0.72018 | 0.72018 | 0.0 | 85.61 Neigh | 0.022336 | 0.022336 | 0.022336 | 0.0 | 2.66 Comm | 0.023685 | 0.023685 | 0.023685 | 0.0 | 2.82 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.10 Other | | 0.07403 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336288 -515.82619 -515.82619 202.62431 -54.736997 161.29948 501.31044 -515.82619 0 1336300 -515.82667 -515.82667 40.568411 -15.400573 87.751702 49.354105 -515.82667 0 1336400 -515.82681 -515.82681 -15.65389 -19.172639 -24.752987 -3.0360448 -515.82681 0 1336500 -515.82681 -515.82681 -0.38884482 -0.3320048 -0.50991727 -0.32461239 -515.82681 0 1336600 -515.82681 -515.82681 -0.67137589 -0.98597051 -0.30558661 -0.72257055 -515.82681 0 1336700 -515.82681 -515.82681 -0.0064867771 0.16643357 -0.028097605 -0.15779629 -515.82681 0 1336764 -515.82681 -515.82681 -2.0472949e-05 0.00079060044 -0.0012042564 0.00035223708 -515.82681 0 Loop time of 0.559764 on 1 procs for 476 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.826189576 -515.8268093 -515.8268093 Force two-norm initial, final = 0.433111 1.42674e-06 Force max component initial, final = 0.396302 9.5212e-07 Final line search alpha, max atom move = 1 9.5212e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47153 | 0.47153 | 0.47153 | 0.0 | 84.24 Neigh | 0.02228 | 0.02228 | 0.02228 | 0.0 | 3.98 Comm | 0.016083 | 0.016083 | 0.016083 | 0.0 | 2.87 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.10 Other | | 0.04921 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1336764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336764 -515.81267 -515.81267 100.75648 -60.908302 74.768433 288.40932 -515.81267 0 1336800 -515.81283 -515.81283 -48.570206 -35.881841 -71.273901 -38.554876 -515.81283 0 1336900 -515.81284 -515.81284 -1.5980573 -2.2639556 -2.2427985 -0.28741787 -515.81284 0 1337000 -515.81284 -515.81284 -0.74013551 -1.3275905 -0.85332104 -0.039495013 -515.81284 0 1337100 -515.81284 -515.81284 -0.27264444 -0.5798609 -0.25458512 0.016512708 -515.81284 0 1337200 -515.81284 -515.81284 -0.087548518 -0.054979004 -0.10689315 -0.1007734 -515.81284 0 1337249 -515.81284 -515.81284 0.00041192353 -3.7415445e-05 0.00047191466 0.00080127137 -515.81284 0 Loop time of 0.550481 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.812674254 -515.81283959 -515.81283959 Force two-norm initial, final = 0.245853 1.63179e-06 Force max component initial, final = 0.228025 6.33492e-07 Final line search alpha, max atom move = 1 6.33492e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46818 | 0.46818 | 0.46818 | 0.0 | 85.05 Neigh | 0.018116 | 0.018116 | 0.018116 | 0.0 | 3.29 Comm | 0.0156 | 0.0156 | 0.0156 | 0.0 | 2.83 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.10 Other | | 0.04792 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1337249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337249 -515.81144 -515.81144 43.30596 32.788368 -1.9782511 99.107762 -515.81144 0 1337300 -515.81145 -515.81145 0.060221142 -0.29271435 0.18309559 0.29028219 -515.81145 0 1337400 -515.81145 -515.81145 -0.085413179 -0.17667879 -0.029007327 -0.050553423 -515.81145 0 1337500 -515.81145 -515.81145 0.0039770275 -0.0062901819 0.0053630227 0.012858242 -515.81145 0 1337600 -515.81145 -515.81145 3.8800743e-05 7.5197097e-05 1.708821e-05 2.4116922e-05 -515.81145 0 1337617 -515.81145 -515.81145 3.8862734e-05 4.9080564e-05 3.7717354e-05 2.9790284e-05 -515.81145 0 Loop time of 0.425225 on 1 procs for 368 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.811436097 -515.811447503 -515.811447503 Force two-norm initial, final = 0.083264 7.7883e-08 Force max component initial, final = 0.0783626 3.88077e-08 Final line search alpha, max atom move = 1 3.88077e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37028 | 0.37028 | 0.37028 | 0.0 | 87.08 Neigh | 0.0039301 | 0.0039301 | 0.0039301 | 0.0 | 0.92 Comm | 0.011421 | 0.011421 | 0.011421 | 0.0 | 2.69 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.10 Other | | 0.03909 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1337617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337617 -515.82223 -515.82223 -10.140807 125.19813 -75.765068 -79.855484 -515.82223 0 1337700 -515.82233 -515.82233 -0.60801035 -1.1259677 0.75092336 -1.4489867 -515.82233 0 1337800 -515.82233 -515.82233 -0.075168401 0.13551115 0.14649584 -0.50751219 -515.82233 0 1337900 -515.82233 -515.82233 0.068301712 0.19367962 0.024161428 -0.012935916 -515.82233 0 1338000 -515.82233 -515.82233 0.0027545384 0.0067825026 -0.011151539 0.012632652 -515.82233 0 1338088 -515.82233 -515.82233 -0.00013266587 -0.0004172327 -0.00032482766 0.00034406274 -515.82233 0 Loop time of 0.508794 on 1 procs for 471 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822230952 -515.822331513 -515.822331513 Force two-norm initial, final = 0.143422 1.08984e-06 Force max component initial, final = 0.0989942 3.29887e-07 Final line search alpha, max atom move = 1 3.29887e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43968 | 0.43968 | 0.43968 | 0.0 | 86.42 Neigh | 0.0099189 | 0.0099189 | 0.0099189 | 0.0 | 1.95 Comm | 0.01393 | 0.01393 | 0.01393 | 0.0 | 2.74 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.04465 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1338088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338088 -515.84547 -515.84547 -131.51685 44.79553 -158.12903 -281.21703 -515.84547 0 1338100 -515.84589 -515.84589 16.375071 19.822404 8.0556379 21.247172 -515.84589 0 1338200 -515.84595 -515.84595 -1.6505822 -2.3017927 -2.4344668 -0.21548708 -515.84595 0 1338300 -515.84595 -515.84595 -0.67322427 -1.2657215 0.18258552 -0.93653682 -515.84595 0 1338366 -515.84595 -515.84595 0.037347779 0.055246793 0.017432555 0.039363989 -515.84595 0 Loop time of 0.338008 on 1 procs for 278 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.845465784 -515.845953498 -515.845953498 Force two-norm initial, final = 0.281742 5.54472e-05 Force max component initial, final = 0.222356 4.36783e-05 Final line search alpha, max atom move = 1 4.36783e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28508 | 0.28508 | 0.28508 | 0.0 | 84.34 Neigh | 0.013052 | 0.013052 | 0.013052 | 0.0 | 3.86 Comm | 0.0096657 | 0.0096657 | 0.0096657 | 0.0 | 2.86 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.10 Other | | 0.0298 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1338366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338366 -515.88194 -515.88194 -239.27153 14.475885 -254.92582 -477.36466 -515.88194 0 1338400 -515.88302 -515.88302 27.757409 -25.416464 87.014313 21.674379 -515.88302 0 1338500 -515.88308 -515.88308 -0.1475752 -1.8838015 10.779561 -9.3384849 -515.88308 0 1338600 -515.88308 -515.88308 0.27524215 0.72592156 0.092010438 0.0077944575 -515.88308 0 1338645 -515.88308 -515.88308 -0.059822348 -0.048693254 -0.084488169 -0.046285621 -515.88308 0 Loop time of 0.341606 on 1 procs for 279 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881943495 -515.883081852 -515.883081852 Force two-norm initial, final = 0.458247 8.64876e-05 Force max component initial, final = 0.377412 6.6788e-05 Final line search alpha, max atom move = 1 6.6788e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26459 | 0.26459 | 0.26459 | 0.0 | 77.45 Neigh | 0.03869 | 0.03869 | 0.03869 | 0.0 | 11.33 Comm | 0.010795 | 0.010795 | 0.010795 | 0.0 | 3.16 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.09 Other | | 0.02717 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338645 -515.92941 -515.92941 -219.50574 173.9125 -310.5704 -521.85933 -515.92941 0 1338700 -515.9308 -515.9308 4.6287125 -4.0856581 -13.277387 31.249183 -515.9308 0 1338800 -515.93085 -515.93085 1.1270691 -3.8622104 7.0779615 0.16545613 -515.93085 0 1338900 -515.93085 -515.93085 0.70493644 1.1026363 -0.17235973 1.1845327 -515.93085 0 1339000 -515.93085 -515.93085 -0.054828369 -0.045815197 -0.067142413 -0.051527495 -515.93085 0 1339076 -515.93085 -515.93085 -0.012453556 -0.043600229 0.020178811 -0.013939249 -515.93085 0 Loop time of 0.510577 on 1 procs for 431 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.929412585 -515.930848584 -515.930848584 Force two-norm initial, final = 0.532162 4.03915e-05 Force max component initial, final = 0.412518 3.44561e-05 Final line search alpha, max atom move = 1 3.44561e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42825 | 0.42825 | 0.42825 | 0.0 | 83.88 Neigh | 0.022212 | 0.022212 | 0.022212 | 0.0 | 4.35 Comm | 0.014753 | 0.014753 | 0.014753 | 0.0 | 2.89 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.09 Other | | 0.04479 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1339076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339076 -515.98132 -515.98132 -179.63292 311.36568 -359.09921 -491.16522 -515.98132 0 1339100 -515.98261 -515.98261 48.663909 -48.511654 159.17425 35.329134 -515.98261 0 1339200 -515.98275 -515.98275 1.1394043 0.84676201 1.0088357 1.5626152 -515.98275 0 1339300 -515.98275 -515.98275 2.0817413 2.2556643 3.1822919 0.80726753 -515.98275 0 1339400 -515.98275 -515.98275 0.40606552 0.16176869 0.4740296 0.58239828 -515.98275 0 1339500 -515.98275 -515.98275 0.023739909 0.078086735 0.015151656 -0.022018662 -515.98275 0 1339600 -515.98275 -515.98275 0.00026011259 0.00023873533 0.00032954281 0.00021205963 -515.98275 0 1339700 -515.98275 -515.98275 4.1858268e-06 4.3048446e-06 5.0642544e-06 3.1883813e-06 -515.98275 0 1339790 -515.98275 -515.98275 -6.0551931e-08 -8.8710489e-08 -2.754436e-08 -6.5400945e-08 -515.98275 0 Loop time of 0.863577 on 1 procs for 714 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 = -515.981318616 -515.982751873 -515.982751873 Force two-norm initial, final = 0.570981 9.33237e-11 Force max component initial, final = 0.38819 7.00908e-11 Final line search alpha, max atom move = 1 7.00908e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74623 | 0.74623 | 0.74623 | 0.0 | 86.41 Neigh | 0.0233 | 0.0233 | 0.0233 | 0.0 | 2.70 Comm | 0.022617 | 0.022617 | 0.022617 | 0.0 | 2.62 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.09 Other | | 0.0705 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1339790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339790 -516.02928 -516.02928 -128.8932 414.89596 -399.53507 -402.04051 -516.02928 0 1339800 -516.03022 -516.03022 14.491171 39.435322 -71.848113 75.886306 -516.03022 0 1339900 -516.03035 -516.03035 2.7341148 -3.6144685 -0.64408406 12.460897 -516.03035 0 1340000 -516.03035 -516.03035 0.10458722 -0.17659499 -0.61868212 1.1090388 -516.03035 0 1340100 -516.03035 -516.03035 0.4020242 0.22667042 0.92875683 0.050645345 -516.03035 0 1340200 -516.03035 -516.03035 0.002604944 0.0025740661 0.0026651278 0.0025756383 -516.03035 0 1340300 -516.03035 -516.03035 8.6549709e-07 -1.4196034e-05 -3.7005966e-06 2.0493122e-05 -516.03035 0 1340384 -516.03035 -516.03035 6.1363481e-07 -2.6224838e-07 2.117744e-06 -1.4591196e-08 -516.03035 0 Loop time of 0.673817 on 1 procs for 594 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.02928139 -516.030349585 -516.030349585 Force two-norm initial, final = 0.578188 1.69543e-09 Force max component initial, final = 0.327865 1.67363e-09 Final line search alpha, max atom move = 1 1.67363e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57042 | 0.57042 | 0.57042 | 0.0 | 84.66 Neigh | 0.024391 | 0.024391 | 0.024391 | 0.0 | 3.62 Comm | 0.019072 | 0.019072 | 0.019072 | 0.0 | 2.83 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Other | | 0.05915 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1340384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340384 -516.06254 -516.06254 -103.82221 449.99513 -433.69803 -327.76372 -516.06254 0 1340400 -516.0631 -516.0631 -95.214851 -204.92258 -43.659747 -37.062225 -516.0631 0 1340500 -516.06317 -516.06317 -3.7022316 -2.6029683 5.5765472 -14.080274 -516.06317 0 1340600 -516.06317 -516.06317 -0.51462853 -0.78327964 -0.03022311 -0.73038283 -516.06317 0 1340700 -516.06317 -516.06317 -0.17164066 -0.63175318 -0.16696728 0.28379849 -516.06317 0 1340800 -516.06317 -516.06317 -0.010679256 -0.013818909 -0.007018108 -0.01120075 -516.06317 0 1340900 -516.06317 -516.06317 -5.4006792e-05 9.8517748e-05 -3.376257e-05 -0.00022677556 -516.06317 0 1340945 -516.06317 -516.06317 -0.00017462963 -0.0010703366 0.00060037546 -5.3927802e-05 -516.06317 0 Loop time of 0.640033 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.062539809 -516.063171035 -516.063171035 Force two-norm initial, final = 0.569081 9.77708e-07 Force max component initial, final = 0.355567 8.45459e-07 Final line search alpha, max atom move = 1 8.45459e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54833 | 0.54833 | 0.54833 | 0.0 | 85.67 Neigh | 0.016179 | 0.016179 | 0.016179 | 0.0 | 2.53 Comm | 0.017884 | 0.017884 | 0.017884 | 0.0 | 2.79 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.09 Other | | 0.05691 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1340945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340945 -516.07163 -516.07163 -27.304173 456.1033 -436.14568 -101.87014 -516.07163 0 1341000 -516.07175 -516.07175 2.3382438 0.90292557 -1.3726141 7.4844199 -516.07175 0 1341100 -516.07175 -516.07175 -0.20648446 -0.91987815 0.3332007 -0.032775934 -516.07175 0 1341200 -516.07175 -516.07175 -0.20021031 -0.19052127 -0.20380623 -0.20630342 -516.07175 0 1341300 -516.07175 -516.07175 -0.050326307 -0.050450196 -0.051110873 -0.049417852 -516.07175 0 1341400 -516.07175 -516.07175 4.5831144e-05 -1.832239e-06 7.3448713e-06 0.0001319808 -516.07175 0 1341473 -516.07175 -516.07175 1.9219849e-07 1.9608021e-07 2.2673374e-07 1.5378154e-07 -516.07175 0 Loop time of 0.623768 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 = -516.071627559 -516.07174752 -516.07174752 Force two-norm initial, final = 0.505871 2.89516e-10 Force max component initial, final = 0.360363 1.79175e-10 Final line search alpha, max atom move = 1 1.79175e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53878 | 0.53878 | 0.53878 | 0.0 | 86.38 Neigh | 0.010551 | 0.010551 | 0.010551 | 0.0 | 1.69 Comm | 0.017017 | 0.017017 | 0.017017 | 0.0 | 2.73 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.10 Other | | 0.05671 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1341473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341473 -516.04715 -516.04715 55.325839 403.49937 -414.80508 177.28323 -516.04715 0 1341500 -516.04746 -516.04746 -3.8826148 8.7690144 -20.296804 -0.12005432 -516.04746 0 1341600 -516.04747 -516.04747 -0.68983121 1.4683964 -1.6337782 -1.9041118 -516.04747 0 1341700 -516.04747 -516.04747 0.080470634 -0.32671743 0.20997325 0.35815609 -516.04747 0 1341800 -516.04747 -516.04747 -0.0079066105 -0.021588132 -0.080908702 0.078777003 -516.04747 0 1341900 -516.04747 -516.04747 0.0018938152 0.0022879441 0.0019485631 0.0014449383 -516.04747 0 1342000 -516.04747 -516.04747 -5.5518147e-07 -6.0742161e-07 -4.8056822e-07 -5.7755457e-07 -516.04747 0 1342090 -516.04747 -516.04747 1.8091099e-09 2.577308e-09 2.8054564e-09 4.4565277e-11 -516.04747 0 Loop time of 0.712161 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.047152681 -516.047468656 -516.047468656 Force two-norm initial, final = 0.48568 9.58077e-12 Force max component initial, final = 0.327727 2.21708e-12 Final line search alpha, max atom move = 1 2.21708e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61481 | 0.61481 | 0.61481 | 0.0 | 86.33 Neigh | 0.013603 | 0.013603 | 0.013603 | 0.0 | 1.91 Comm | 0.019476 | 0.019476 | 0.019476 | 0.0 | 2.73 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.09 Other | | 0.06345 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1342090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342090 -515.98438 -515.98438 189.84061 331.72131 -360.62241 598.42293 -515.98438 0 1342100 -515.98597 -515.98597 -68.510141 -135.28498 -19.671039 -50.574406 -515.98597 0 1342200 -515.98628 -515.98628 -0.12788637 0.085133261 -0.6286046 0.15981224 -515.98628 0 1342300 -515.98628 -515.98628 0.16510808 0.57995808 -0.26526708 0.18063324 -515.98628 0 1342400 -515.98628 -515.98628 0.12139714 0.1686941 0.037747175 0.15775016 -515.98628 0 1342500 -515.98628 -515.98628 0.016525578 0.00016842933 -0.08397621 0.13338451 -515.98628 0 1342595 -515.98628 -515.98628 -0.0029133644 -0.0014156156 -0.0030874644 -0.0042370132 -515.98628 0 Loop time of 0.604991 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 = -515.984377865 -515.986280119 -515.986280119 Force two-norm initial, final = 0.649961 4.38351e-06 Force max component initial, final = 0.472819 3.34744e-06 Final line search alpha, max atom move = 1 3.34744e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50663 | 0.50663 | 0.50663 | 0.0 | 83.74 Neigh | 0.027054 | 0.027054 | 0.027054 | 0.0 | 4.47 Comm | 0.017435 | 0.017435 | 0.017435 | 0.0 | 2.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.09 Other | | 0.05319 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1342595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342595 -515.88646 -515.88646 388.93544 268.73134 -266.54684 1164.6218 -515.88646 0 1342600 -515.89016 -515.89016 -550.82702 -476.62341 -575.14366 -600.71397 -515.89016 0 1342700 -515.89182 -515.89182 -8.5455648 -32.021804 -13.583359 19.968468 -515.89182 0 1342800 -515.89183 -515.89183 -1.239634 3.5654826 -1.6447531 -5.6396314 -515.89183 0 1342900 -515.89184 -515.89184 -0.16285032 0.23304291 -0.35411281 -0.36748106 -515.89184 0 1343000 -515.89184 -515.89184 0.00016622991 0.00038874523 0.00054631497 -0.00043637047 -515.89184 0 1343007 -515.89184 -515.89184 -0.0003625268 -0.00125761 4.1589464e-05 0.00012844013 -515.89184 0 Loop time of 0.49859 on 1 procs for 412 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886459504 -515.891835124 -515.891835124 Force two-norm initial, final = 1.03372 1.64122e-06 Force max component initial, final = 0.920308 9.94077e-07 Final line search alpha, max atom move = 1 9.94077e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40637 | 0.40637 | 0.40637 | 0.0 | 81.50 Neigh | 0.03442 | 0.03442 | 0.03442 | 0.0 | 6.90 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 3.00 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.09 Other | | 0.04231 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343007 -515.76478 -515.76478 553.25613 193.6784 -160.64725 1626.7372 -515.76478 0 1343100 -515.77412 -515.77412 -5.9930528 -6.823289 -11.824723 0.66885345 -515.77412 0 1343200 -515.77414 -515.77414 7.9778681 12.565239 6.9602559 4.4081092 -515.77414 0 1343300 -515.77414 -515.77414 0.078696737 -0.27540858 0.29835968 0.2131391 -515.77414 0 1343400 -515.77414 -515.77414 -0.0001247304 0.00015900251 -0.00036642117 -0.00016677254 -515.77414 0 1343417 -515.77414 -515.77414 0.00036721236 0.0095554307 -0.0065544566 -0.001899337 -515.77414 0 Loop time of 0.504292 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764781716 -515.7741393 -515.7741393 Force two-norm initial, final = 1.38539 9.32181e-06 Force max component initial, final = 1.28584 7.55671e-06 Final line search alpha, max atom move = 1 7.55671e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40734 | 0.40734 | 0.40734 | 0.0 | 80.77 Neigh | 0.038599 | 0.038599 | 0.038599 | 0.0 | 7.65 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 3.07 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.09 Other | | 0.04231 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1343417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343417 -515.63356 -515.63356 652.74933 135.21328 -69.47944 1892.5142 -515.63356 0 1343500 -515.6451 -515.6451 -25.914593 2.2307238 -31.954653 -48.01985 -515.6451 0 1343600 -515.64527 -515.64527 -1.368754 -14.750559 -2.8339371 13.478234 -515.64527 0 1343700 -515.64527 -515.64527 -0.00073724472 -0.064686685 -0.083153089 0.14562804 -515.64527 0 1343754 -515.64527 -515.64527 0.05034875 0.075187106 0.0364696 0.039389544 -515.64527 0 Loop time of 0.415168 on 1 procs for 337 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.633555138 -515.645267378 -515.645267378 Force two-norm initial, final = 1.596 8.02401e-05 Force max component initial, final = 1.49653 5.94884e-05 Final line search alpha, max atom move = 1 5.94884e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33106 | 0.33106 | 0.33106 | 0.0 | 79.74 Neigh | 0.036454 | 0.036454 | 0.036454 | 0.0 | 8.78 Comm | 0.012745 | 0.012745 | 0.012745 | 0.0 | 3.07 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.11 Other | | 0.03441 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1343754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343754 -515.50247 -515.50247 646.30314 -6.9358171 -48.769826 1994.6151 -515.50247 0 1343800 -515.51454 -515.51454 -1.0604042 27.326407 90.102534 -120.61015 -515.51454 0 1343900 -515.51489 -515.51489 3.395829 3.2907273 2.7896726 4.1070871 -515.51489 0 1344000 -515.5149 -515.5149 0.1330026 0.45118191 0.43521365 -0.48738776 -515.5149 0 1344100 -515.5149 -515.5149 0.43010348 0.83911167 -0.14637547 0.59757424 -515.5149 0 1344200 -515.5149 -515.5149 0.14270788 0.17421315 0.18161746 0.072293036 -515.5149 0 1344259 -515.5149 -515.5149 -0.0079075811 -0.011216192 -0.012166388 -0.00034016363 -515.5149 0 Loop time of 0.600969 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 = -515.502465222 -515.514900582 -515.514900582 Force two-norm initial, final = 1.6737 1.38017e-05 Force max component initial, final = 1.57798 9.62933e-06 Final line search alpha, max atom move = 1 9.62933e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48701 | 0.48701 | 0.48701 | 0.0 | 81.04 Neigh | 0.044667 | 0.044667 | 0.044667 | 0.0 | 7.43 Comm | 0.018528 | 0.018528 | 0.018528 | 0.0 | 3.08 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.09 Other | | 0.0501 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1344259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344259 -515.37832 -515.37832 665.54469 -24.839556 16.030501 2005.4431 -515.37832 0 1344300 -515.38978 -515.38978 19.897125 -47.711574 155.25851 -47.85556 -515.38978 0 1344400 -515.39052 -515.39052 0.10262192 4.7353992 -5.6832852 1.2557518 -515.39052 0 1344500 -515.39054 -515.39054 -0.26445614 -0.8617166 -0.45050583 0.51885401 -515.39054 0 1344600 -515.39055 -515.39055 -0.24596079 -0.36888343 0.27741677 -0.6464157 -515.39055 0 1344700 -515.39055 -515.39055 -0.13840393 -0.36380123 0.18673297 -0.23814353 -515.39055 0 1344800 -515.39055 -515.39055 -0.00032901141 0.0013270999 -0.00024426245 -0.0020698717 -515.39055 0 1344900 -515.39055 -515.39055 -4.2953844e-05 -5.2701916e-05 -2.2700673e-05 -5.3458943e-05 -515.39055 0 1344920 -515.39055 -515.39055 -1.3129625e-05 9.4135551e-05 -5.9741722e-05 -7.3782705e-05 -515.39055 0 Loop time of 0.820142 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.378316275 -515.390545604 -515.390545604 Force two-norm initial, final = 1.67937 1.07097e-07 Force max component initial, final = 1.58728 7.45534e-08 Final line search alpha, max atom move = 1 7.45534e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66276 | 0.66276 | 0.66276 | 0.0 | 80.81 Neigh | 0.061681 | 0.061681 | 0.061681 | 0.0 | 7.52 Comm | 0.025608 | 0.025608 | 0.025608 | 0.0 | 3.12 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.09 Other | | 0.0692 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344920 -515.26622 -515.26622 576.70936 -144.48708 12.235429 1862.3797 -515.26622 0 1345000 -515.27654 -515.27654 -6.0877054 4.5980755 -15.774385 -7.086807 -515.27654 0 1345100 -515.27658 -515.27658 -3.1988674 -4.6180849 -5.8510137 0.87249653 -515.27658 0 1345200 -515.27659 -515.27659 -1.2607158 0.70176174 2.3355571 -6.8194661 -515.27659 0 1345300 -515.27659 -515.27659 -0.021095448 -0.0024231416 -0.0098325325 -0.051030668 -515.27659 0 1345400 -515.27659 -515.27659 -0.16229381 -0.048728457 -0.23037634 -0.20777663 -515.27659 0 1345477 -515.27659 -515.27659 0.0047175148 0.0084319374 -0.00010767253 0.0058282796 -515.27659 0 Loop time of 0.727781 on 1 procs for 557 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 = -515.266220111 -515.276586686 -515.276586686 Force two-norm initial, final = 1.56182 1.29628e-05 Force max component initial, final = 1.47477 6.68097e-06 Final line search alpha, max atom move = 1 6.68097e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59459 | 0.59459 | 0.59459 | 0.0 | 81.70 Neigh | 0.04391 | 0.04391 | 0.04391 | 0.0 | 6.03 Comm | 0.019877 | 0.019877 | 0.019877 | 0.0 | 2.73 Output | 0.012332 | 0.012332 | 0.012332 | 0.0 | 1.69 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.08 Other | | 0.05648 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1345477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345477 -515.16635 -515.16635 536.45763 -137.64857 45.47207 1701.5494 -515.16635 0 1345500 -515.17397 -515.17397 -327.5739 -181.00285 -174.97762 -626.74125 -515.17397 0 1345600 -515.17493 -515.17493 2.5678322 38.871653 -17.859635 -13.308521 -515.17493 0 1345700 -515.17494 -515.17494 1.8451241 1.2707387 -0.41625064 4.6808841 -515.17494 0 1345800 -515.17494 -515.17494 1.5381714 -0.51435533 3.3254125 1.8034571 -515.17494 0 1345900 -515.17494 -515.17494 -0.85028065 -0.72865211 -2.1410226 0.31883276 -515.17494 0 1346000 -515.17494 -515.17494 -0.034925541 -0.010776607 -0.047234036 -0.04676598 -515.17494 0 1346100 -515.17494 -515.17494 -0.11597048 0.022414779 -0.10251568 -0.26781055 -515.17494 0 1346122 -515.17494 -515.17494 -0.091829884 -0.018169264 -0.055803483 -0.2015169 -515.17494 0 Loop time of 0.762592 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.166346473 -515.174938856 -515.174938856 Force two-norm initial, final = 1.42631 0.000168892 Force max component initial, final = 1.34801 0.000159636 Final line search alpha, max atom move = 1 0.000159636 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62552 | 0.62552 | 0.62552 | 0.0 | 82.02 Neigh | 0.049477 | 0.049477 | 0.049477 | 0.0 | 6.49 Comm | 0.022639 | 0.022639 | 0.022639 | 0.0 | 2.97 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.10 Other | | 0.06404 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346122 -515.08087 -515.08087 477.25876 -114.1224 52.753055 1493.1456 -515.08087 0 1346200 -515.08738 -515.08738 -20.956281 -6.2626335 -3.9480575 -52.658151 -515.08738 0 1346300 -515.08746 -515.08746 2.0775435 7.2368123 0.67703469 -1.6812164 -515.08746 0 1346400 -515.08746 -515.08746 -2.1013725 -2.2249983 -2.8400196 -1.2390996 -515.08746 0 1346500 -515.08746 -515.08746 0.073043787 -0.43938518 0.23881402 0.41970252 -515.08746 0 1346590 -515.08746 -515.08746 0.063331618 0.11813448 0.024103139 0.047757234 -515.08746 0 Loop time of 0.718958 on 1 procs for 468 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 = -515.08087231 -515.087459592 -515.087459592 Force two-norm initial, final = 1.25066 0.000117864 Force max component initial, final = 1.1834 9.36721e-05 Final line search alpha, max atom move = 1 9.36721e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61062 | 0.61062 | 0.61062 | 0.0 | 84.93 Neigh | 0.03297 | 0.03297 | 0.03297 | 0.0 | 4.59 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 2.23 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.07 Other | | 0.05873 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1346590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346590 -515.00973 -515.00973 397.0217 -82.897051 19.99556 1253.9666 -515.00973 0 1346600 -515.01346 -515.01346 42.666402 -34.525187 126.32019 36.204204 -515.01346 0 1346700 -515.01438 -515.01438 -20.255184 -28.104379 -12.589996 -20.071178 -515.01438 0 1346800 -515.0144 -515.0144 3.8665721 2.6718687 3.4920703 5.4357772 -515.0144 0 1346900 -515.0144 -515.0144 0.40870205 -3.3290537 -1.0689531 5.624113 -515.0144 0 1347000 -515.0144 -515.0144 -1.2593142 -0.91490669 -2.1834994 -0.6795365 -515.0144 0 1347100 -515.0144 -515.0144 -0.28694592 -0.48497281 -0.15771475 -0.2181502 -515.0144 0 1347200 -515.0144 -515.0144 -0.20436836 -0.058672655 -0.16321349 -0.39121892 -515.0144 0 1347300 -515.0144 -515.0144 -0.01020574 0.099497795 -0.10253718 -0.027577833 -515.0144 0 1347400 -515.0144 -515.0144 -0.031753497 -0.08158871 -0.10168899 0.088017206 -515.0144 0 1347500 -515.0144 -515.0144 -0.0026603743 0.00040591153 -0.0025726732 -0.0058143612 -515.0144 0 1347600 -515.0144 -515.0144 -0.0030856593 -0.001617093 -0.0028584224 -0.0047814626 -515.0144 0 1347682 -515.0144 -515.0144 -1.6250139e-06 -0.0001240208 -8.1831306e-05 0.00020097706 -515.0144 0 Loop time of 1.4811 on 1 procs for 1092 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 = -515.009725361 -515.014399932 -515.014399932 Force two-norm initial, final = 1.04869 2.47741e-07 Force max component initial, final = 0.994217 1.5934e-07 Final line search alpha, max atom move = 1 1.5934e-07 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2673 | 1.2673 | 1.2673 | 0.0 | 85.57 Neigh | 0.043916 | 0.043916 | 0.043916 | 0.0 | 2.97 Comm | 0.036919 | 0.036919 | 0.036919 | 0.0 | 2.49 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.09 Other | | 0.1314 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1347682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347682 -514.95292 -514.95292 341.72068 -30.602773 30.594709 1025.1701 -514.95292 0 1347700 -514.95565 -514.95565 -226.30665 -295.69109 -68.644455 -314.5844 -514.95565 0 1347800 -514.95607 -514.95607 2.5808867 1.4183438 3.8208031 2.5035133 -514.95607 0 1347900 -514.95608 -514.95608 1.0299025 0.85210667 -0.0073444922 2.2449453 -514.95608 0 1348000 -514.95608 -514.95608 0.16451219 0.064022936 0.27396932 0.15554431 -514.95608 0 1348100 -514.95608 -514.95608 -0.00032862188 0.0010476302 0.00020294215 -0.002236438 -514.95608 0 1348200 -514.95608 -514.95608 -3.6938317e-05 -3.8708954e-05 -3.0731672e-05 -4.1374325e-05 -514.95608 0 1348300 -514.95608 -514.95608 1.0353239e-08 -1.9133884e-08 4.6762535e-08 3.4310672e-09 -514.95608 0 1348327 -514.95608 -514.95608 -6.3691179e-08 -2.23576e-07 8.6889529e-08 -5.4387061e-08 -514.95608 0 Loop time of 0.865026 on 1 procs for 645 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.952924017 -514.956080054 -514.956080054 Force two-norm initial, final = 0.855902 2.08935e-10 Force max component initial, final = 0.813078 1.77376e-10 Final line search alpha, max atom move = 1 1.77376e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74897 | 0.74897 | 0.74897 | 0.0 | 86.58 Neigh | 0.028015 | 0.028015 | 0.028015 | 0.0 | 3.24 Comm | 0.021308 | 0.021308 | 0.021308 | 0.0 | 2.46 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.08 Other | | 0.06586 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1348327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348327 -514.91081 -514.91081 291.1731 35.510954 40.055851 797.95248 -514.91081 0 1348400 -514.91273 -514.91273 -5.1858566 -6.6849812 -5.3081138 -3.5644749 -514.91273 0 1348500 -514.91275 -514.91275 0.072153554 0.11482909 0.19429299 -0.092661417 -514.91275 0 1348600 -514.91275 -514.91275 0.47753347 0.28450202 0.62167693 0.52642148 -514.91275 0 1348700 -514.91275 -514.91275 0.0070826221 0.032563387 -0.048510515 0.037194995 -514.91275 0 1348800 -514.91275 -514.91275 -0.00082769525 -0.0053183969 -0.0036345353 0.0064698464 -514.91275 0 1348872 -514.91275 -514.91275 -3.0335426e-05 -4.674783e-05 -0.00014442564 0.00010016719 -514.91275 0 Loop time of 0.786106 on 1 procs for 545 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 = -514.910812005 -514.912749784 -514.912749784 Force two-norm initial, final = 0.666764 7.75529e-07 Force max component initial, final = 0.633047 1.67983e-07 Final line search alpha, max atom move = 1 1.67983e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67397 | 0.67397 | 0.67397 | 0.0 | 85.74 Neigh | 0.034115 | 0.034115 | 0.034115 | 0.0 | 4.34 Comm | 0.019876 | 0.019876 | 0.019876 | 0.0 | 2.53 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.08 Other | | 0.0574 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1348872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348872 -514.88364 -514.88364 247.77457 116.15546 49.353141 577.81512 -514.88364 0 1348900 -514.88459 -514.88459 -28.625833 -35.422367 -26.614776 -23.840356 -514.88459 0 1349000 -514.88467 -514.88467 -5.3712115 -7.4332106 -5.9262751 -2.7541487 -514.88467 0 1349100 -514.88467 -514.88467 -0.42707483 1.6566621 -1.2846548 -1.6532318 -514.88467 0 1349200 -514.88467 -514.88467 0.00014915785 -0.0003533073 -0.0027322305 0.0035330114 -514.88467 0 1349285 -514.88467 -514.88467 8.8963136e-05 0.00013110098 4.727843e-05 8.8509999e-05 -514.88467 0 Loop time of 0.493503 on 1 procs for 413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.883636896 -514.884670384 -514.884670384 Force two-norm initial, final = 0.491894 1.31374e-07 Force max component initial, final = 0.458514 1.04049e-07 Final line search alpha, max atom move = 1 1.04049e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41447 | 0.41447 | 0.41447 | 0.0 | 83.99 Neigh | 0.021095 | 0.021095 | 0.021095 | 0.0 | 4.27 Comm | 0.014243 | 0.014243 | 0.014243 | 0.0 | 2.89 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.09 Other | | 0.04316 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1349285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349285 -514.87006 -514.87006 115.22774 -11.005013 58.390673 298.29756 -514.87006 0 1349300 -514.8703 -514.8703 -19.934162 -8.0546861 -8.6690581 -43.078742 -514.8703 0 1349400 -514.87034 -514.87034 4.3993876 8.1024592 -0.040179854 5.1358835 -514.87034 0 1349500 -514.87034 -514.87034 -0.17088435 0.24504082 -0.40495819 -0.35273568 -514.87034 0 1349600 -514.87034 -514.87034 -0.064078109 -0.085715992 -0.057124675 -0.04939366 -514.87034 0 1349700 -514.87034 -514.87034 0.37754636 0.1700372 0.47325784 0.48934405 -514.87034 0 1349800 -514.87034 -514.87034 0.017152338 0.034472804 -0.025074686 0.042058897 -514.87034 0 1349900 -514.87034 -514.87034 0.0093861089 0.031887579 -0.0021064797 -0.001622773 -514.87034 0 1350000 -514.87034 -514.87034 0.00010473756 0.0015537901 0.0014920827 -0.0027316602 -514.87034 0 1350075 -514.87034 -514.87034 -2.4110727e-06 -1.9457574e-05 -1.7182856e-05 2.9407212e-05 -514.87034 0 Loop time of 0.857396 on 1 procs for 790 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.870061063 -514.870341777 -514.870341777 Force two-norm initial, final = 0.253137 3.84464e-08 Force max component initial, final = 0.236755 2.33404e-08 Final line search alpha, max atom move = 1 2.33404e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73902 | 0.73902 | 0.73902 | 0.0 | 86.19 Neigh | 0.019145 | 0.019145 | 0.019145 | 0.0 | 2.23 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 2.77 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.10 Other | | 0.07446 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1350075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350075 -514.86766 -514.86766 24.900061 7.5140127 8.8364218 58.349749 -514.86766 0 1350100 -514.86767 -514.86767 -2.1063031 -1.6935305 -1.4839052 -3.1414738 -514.86767 0 1350200 -514.86767 -514.86767 -1.0326854 0.3388817 -1.2318118 -2.2051261 -514.86767 0 1350300 -514.86767 -514.86767 -0.73454489 -0.89439456 -0.53126676 -0.77797335 -514.86767 0 1350400 -514.86767 -514.86767 -0.47738924 -0.021786959 -0.86742745 -0.54295332 -514.86767 0 1350500 -514.86767 -514.86767 0.002594796 0.016891621 -0.052619073 0.04351184 -514.86767 0 1350600 -514.86767 -514.86767 0.0001982941 0.00016544054 0.00026691736 0.00016252439 -514.86767 0 1350700 -514.86767 -514.86767 -1.8550787e-06 2.0682662e-06 1.026924e-05 -1.7902742e-05 -514.86767 0 1350800 -514.86767 -514.86767 -1.0862477e-07 -5.4243929e-08 -1.5773082e-07 -1.1389956e-07 -514.86767 0 1350871 -514.86767 -514.86767 4.5722761e-09 5.0486347e-10 1.1255363e-08 1.9566019e-09 -514.86767 0 Loop time of 0.880125 on 1 procs for 796 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.867656458 -514.867667358 -514.867667358 Force two-norm initial, final = 0.0495332 1.32865e-11 Force max component initial, final = 0.0463159 8.93427e-12 Final line search alpha, max atom move = 1 8.93427e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7686 | 0.7686 | 0.7686 | 0.0 | 87.33 Neigh | 0.0064623 | 0.0064623 | 0.0064623 | 0.0 | 0.73 Comm | 0.02397 | 0.02397 | 0.02397 | 0.0 | 2.72 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.11 Other | | 0.08 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1350871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350871 -514.87619 -514.87619 -77.022957 18.098436 -64.260916 -184.90639 -514.87619 0 1350900 -514.87629 -514.87629 -1.0272288 -5.9328613 -2.0732319 4.9244069 -514.87629 0 1351000 -514.8763 -514.8763 -0.14134754 -0.1321471 -0.10356095 -0.18833456 -514.8763 0 1351100 -514.8763 -514.8763 -0.27525227 -0.467741 -0.044996787 -0.31301901 -514.8763 0 1351200 -514.8763 -514.8763 -0.028541047 0.035627663 -0.066741005 -0.054509799 -514.8763 0 1351300 -514.8763 -514.8763 -0.00128 -0.0032199711 -0.00025023721 -0.00036979175 -514.8763 0 1351400 -514.8763 -514.8763 -1.2726422e-08 -2.2719202e-07 2.6059998e-07 -7.1587231e-08 -514.8763 0 1351436 -514.8763 -514.8763 -5.2175275e-10 1.2012784e-08 8.9451146e-09 -2.2523157e-08 -514.8763 0 Loop time of 0.627655 on 1 procs for 565 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.876189452 -514.876300663 -514.876300663 Force two-norm initial, final = 0.162966 3.10577e-11 Force max component initial, final = 0.146775 1.78783e-11 Final line search alpha, max atom move = 1 1.78783e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54107 | 0.54107 | 0.54107 | 0.0 | 86.21 Neigh | 0.010951 | 0.010951 | 0.010951 | 0.0 | 1.74 Comm | 0.017463 | 0.017463 | 0.017463 | 0.0 | 2.78 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.10 Other | | 0.05743 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351436 -514.89679 -514.89679 -181.35711 -43.345532 -73.817624 -426.90819 -514.89679 0 1351500 -514.89738 -514.89738 -20.331484 2.6406961 -14.946382 -48.688765 -514.89738 0 1351600 -514.89739 -514.89739 -1.4339293 -0.76572529 -0.75527861 -2.7807841 -514.89739 0 1351700 -514.89739 -514.89739 -0.09468043 -0.066843926 -0.026736708 -0.19046066 -514.89739 0 1351717 -514.89739 -514.89739 0.035850409 -0.031616149 0.071244896 0.067922481 -514.89739 0 Loop time of 0.346688 on 1 procs for 281 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.896791372 -514.897394537 -514.897394537 Force two-norm initial, final = 0.362359 0.000110398 Force max component initial, final = 0.33885 5.65417e-05 Final line search alpha, max atom move = 1 5.65417e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27941 | 0.27941 | 0.27941 | 0.0 | 80.59 Neigh | 0.027118 | 0.027118 | 0.027118 | 0.0 | 7.82 Comm | 0.010493 | 0.010493 | 0.010493 | 0.0 | 3.03 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.09 Other | | 0.02926 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1351717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351717 -514.93216 -514.93216 -257.66913 -60.698677 -64.5754 -647.7333 -514.93216 0 1351800 -514.93356 -514.93356 -27.093244 -11.465219 -47.231621 -22.582894 -514.93356 0 1351900 -514.93357 -514.93357 0.77396616 -0.30753119 1.8534538 0.7759759 -514.93357 0 1352000 -514.93357 -514.93357 0.52157109 0.83772692 -0.18932429 0.91631065 -514.93357 0 1352100 -514.93357 -514.93357 0.26744336 0.22523434 0.18215785 0.39493788 -514.93357 0 1352200 -514.93357 -514.93357 -0.0035967929 -0.011113656 -0.0042931991 0.0046164759 -514.93357 0 1352300 -514.93357 -514.93357 -0.00051084268 -0.00042697835 -0.00012864329 -0.00097690639 -514.93357 0 1352400 -514.93357 -514.93357 -1.1462213e-07 -6.9552455e-07 1.6482386e-06 -1.2965804e-06 -514.93357 0 1352500 -514.93357 -514.93357 -2.0148418e-07 -1.4924726e-07 -1.5249506e-07 -3.0271021e-07 -514.93357 0 1352518 -514.93357 -514.93357 5.60987e-08 4.4212034e-08 1.0954441e-07 1.4539662e-08 -514.93357 0 Loop time of 0.94888 on 1 procs for 801 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.932159682 -514.933569229 -514.933569229 Force two-norm initial, final = 0.544933 9.50466e-11 Force max component initial, final = 0.514047 8.69175e-11 Final line search alpha, max atom move = 1 8.69175e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79321 | 0.79321 | 0.79321 | 0.0 | 83.59 Neigh | 0.042751 | 0.042751 | 0.042751 | 0.0 | 4.51 Comm | 0.027497 | 0.027497 | 0.027497 | 0.0 | 2.90 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.10 Other | | 0.08433 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1352518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352518 -514.98255 -514.98255 -294.03338 9.3824651 -55.461945 -836.02065 -514.98255 0 1352600 -514.98491 -514.98491 -21.567874 17.81564 -69.20284 -13.316422 -514.98491 0 1352700 -514.98494 -514.98494 -1.5866973 3.5315509 -1.8254078 -6.4662349 -514.98494 0 1352800 -514.98494 -514.98494 0.36121221 0.71757621 0.16966911 0.19639131 -514.98494 0 1352900 -514.98494 -514.98494 -0.033575766 -0.06768473 -0.041630263 0.0085876961 -514.98494 0 1353000 -514.98494 -514.98494 -0.031459491 -0.14475885 0.098106579 -0.047726206 -514.98494 0 1353100 -514.98494 -514.98494 -0.006271365 -0.0081295279 -0.00037323366 -0.010311334 -514.98494 0 1353200 -514.98494 -514.98494 -0.014805875 0.014596196 -0.041671077 -0.017342745 -514.98494 0 1353300 -514.98494 -514.98494 1.0322923e-07 2.9614413e-05 -0.00014944469 0.00012013996 -514.98494 0 1353400 -514.98494 -514.98494 -1.9980662e-09 3.1562939e-08 1.6292209e-08 -5.3849347e-08 -514.98494 0 1353448 -514.98494 -514.98494 3.5034672e-09 1.6276618e-08 2.6771379e-09 -8.4433548e-09 -514.98494 0 Loop time of 1.0755 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.982552606 -514.98494417 -514.98494417 Force two-norm initial, final = 0.699417 1.76768e-11 Force max component initial, final = 0.663327 1.29108e-11 Final line search alpha, max atom move = 1 1.29108e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90349 | 0.90349 | 0.90349 | 0.0 | 84.01 Neigh | 0.043452 | 0.043452 | 0.043452 | 0.0 | 4.04 Comm | 0.031483 | 0.031483 | 0.031483 | 0.0 | 2.93 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.09 Other | | 0.09587 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1353448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353448 -515.04767 -515.04767 -333.33048 65.557863 -45.839658 -1019.7096 -515.04767 0 1353500 -515.05113 -515.05113 27.939968 91.435049 -14.051044 6.4358989 -515.05113 0 1353600 -515.0513 -515.0513 -7.1572995 -12.692486 4.5117758 -13.291189 -515.0513 0 1353700 -515.0513 -515.0513 1.5271918 -1.5648312 5.5550331 0.59137349 -515.0513 0 1353800 -515.0513 -515.0513 0.96026142 1.6609543 -0.038653629 1.2584836 -515.0513 0 1353900 -515.0513 -515.0513 0.004783514 0.0079977984 0.0028645689 0.0034881747 -515.0513 0 1354000 -515.0513 -515.0513 3.2134014e-06 -0.00031095453 6.6193638e-05 0.00025440109 -515.0513 0 1354100 -515.0513 -515.0513 7.4679418e-06 6.5901574e-06 8.4798868e-06 7.3337811e-06 -515.0513 0 1354200 -515.0513 -515.0513 2.8391513e-07 2.6959257e-07 2.0513777e-07 3.7701503e-07 -515.0513 0 1354208 -515.0513 -515.0513 1.1644812e-07 -1.1453021e-07 2.7402136e-07 1.8985321e-07 -515.0513 0 Loop time of 0.887978 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.047668835 -515.051299166 -515.051299166 Force two-norm initial, final = 0.854317 3.11201e-10 Force max component initial, final = 0.808862 2.17301e-10 Final line search alpha, max atom move = 1 2.17301e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74539 | 0.74539 | 0.74539 | 0.0 | 83.94 Neigh | 0.037235 | 0.037235 | 0.037235 | 0.0 | 4.19 Comm | 0.02586 | 0.02586 | 0.02586 | 0.0 | 2.91 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.09 Other | | 0.07847 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1354208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354208 -515.12722 -515.12722 -384.82199 102.69456 -34.874617 -1222.2859 -515.12722 0 1354300 -515.13227 -515.13227 19.701759 11.990298 40.632759 6.4822195 -515.13227 0 1354400 -515.13232 -515.13232 2.8473356 8.3668627 -1.2335347 1.4086788 -515.13232 0 1354500 -515.13232 -515.13232 2.6692466 0.16882324 3.154717 4.6841995 -515.13232 0 1354600 -515.13232 -515.13232 -0.067667538 0.87069729 -1.6845222 0.61082234 -515.13232 0 1354700 -515.13232 -515.13232 -0.031898697 -0.027468181 -0.037324034 -0.030903875 -515.13232 0 1354800 -515.13232 -515.13232 0.0015673429 0.0017327786 0.0019634067 0.0010058435 -515.13232 0 1354900 -515.13232 -515.13232 -2.4897941e-05 -2.1679304e-05 -3.1598771e-05 -2.141575e-05 -515.13232 0 1355000 -515.13232 -515.13232 -5.7470257e-07 -1.922663e-06 -9.3724254e-07 1.1357979e-06 -515.13232 0 1355089 -515.13232 -515.13232 3.8816681e-09 6.6506284e-09 1.9909771e-09 3.0033989e-09 -515.13232 0 Loop time of 1.02792 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.127220171 -515.132319525 -515.132319525 Force two-norm initial, final = 1.02378 8.11025e-12 Force max component initial, final = 0.969258 5.27163e-12 Final line search alpha, max atom move = 1 5.27163e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84778 | 0.84778 | 0.84778 | 0.0 | 82.47 Neigh | 0.059892 | 0.059892 | 0.059892 | 0.0 | 5.83 Comm | 0.030444 | 0.030444 | 0.030444 | 0.0 | 2.96 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.09 Other | | 0.08871 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355089 -515.22066 -515.22066 -493.21291 100.70002 -83.702885 -1496.6359 -515.22066 0 1355100 -515.22648 -515.22648 159.1886 218.74858 312.00379 -53.186563 -515.22648 0 1355200 -515.22781 -515.22781 -16.304273 -18.12408 -16.745037 -14.043701 -515.22781 0 1355300 -515.22784 -515.22784 -1.663248 -1.0788026 -2.5161546 -1.3947867 -515.22784 0 1355400 -515.22784 -515.22784 -0.38510399 -1.6266592 0.1281227 0.34322456 -515.22784 0 1355500 -515.22784 -515.22784 -0.096616241 0.17707257 -0.48374203 0.016820733 -515.22784 0 1355567 -515.22784 -515.22784 0.02465419 0.028138155 0.018703945 0.027120469 -515.22784 0 Loop time of 0.588931 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.220656017 -515.227841485 -515.227841485 Force two-norm initial, final = 1.24876 3.52579e-05 Force max component initial, final = 1.18641 2.22939e-05 Final line search alpha, max atom move = 1 2.22939e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46412 | 0.46412 | 0.46412 | 0.0 | 78.81 Neigh | 0.056935 | 0.056935 | 0.056935 | 0.0 | 9.67 Comm | 0.018382 | 0.018382 | 0.018382 | 0.0 | 3.12 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.04885 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355567 -515.3276 -515.3276 -557.85091 95.897391 -56.750258 -1712.6998 -515.3276 0 1355600 -515.33621 -515.33621 -118.41474 62.041112 -410.53409 -6.7512483 -515.33621 0 1355700 -515.3368 -515.3368 1.6393041 0.0053148488 -5.0329359 9.9455335 -515.3368 0 1355800 -515.33681 -515.33681 0.96731111 1.5023195 4.7088563 -3.3092425 -515.33681 0 1355900 -515.33681 -515.33681 0.8416902 0.82960254 0.96293257 0.73253549 -515.33681 0 1356000 -515.33681 -515.33681 1.0427809 1.1065159 1.4957313 0.52609556 -515.33681 0 1356100 -515.33681 -515.33681 0.40995992 0.77854552 0.61896342 -0.16762917 -515.33681 0 1356200 -515.33681 -515.33681 0.030260601 0.030617111 0.039291982 0.020872711 -515.33681 0 1356292 -515.33681 -515.33681 0.0030871184 -0.00047568666 -0.0038992197 0.013636261 -515.33681 0 Loop time of 0.848495 on 1 procs for 725 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.327595742 -515.336806757 -515.336806757 Force two-norm initial, final = 1.42391 1.42118e-05 Force max component initial, final = 1.35714 1.08062e-05 Final line search alpha, max atom move = 1 1.08062e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71358 | 0.71358 | 0.71358 | 0.0 | 84.10 Neigh | 0.033754 | 0.033754 | 0.033754 | 0.0 | 3.98 Comm | 0.024525 | 0.024525 | 0.024525 | 0.0 | 2.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.07562 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 1356292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356292 -515.44661 -515.44661 -694.75287 -3.3914449 -43.316558 -2037.5506 -515.44661 0 1356300 -515.45554 -515.45554 -359.30726 741.22541 -1352.9381 -466.20907 -515.45554 0 1356400 -515.45916 -515.45916 -10.385186 -36.779249 -4.6107552 10.234448 -515.45916 0 1356500 -515.45926 -515.45926 -1.6345727 -1.8207907 -2.5746806 -0.50824664 -515.45926 0 1356600 -515.45926 -515.45926 -0.95012544 -0.92938785 -1.4068862 -0.51410225 -515.45926 0 1356700 -515.45926 -515.45926 2.2271903 1.3782227 3.9891595 1.3141887 -515.45926 0 1356800 -515.45926 -515.45926 -1.2862151 -1.9138985 -0.099407044 -1.8453396 -515.45926 0 1356900 -515.45926 -515.45926 -0.076398969 -0.034324114 -0.14404892 -0.050823878 -515.45926 0 1357000 -515.45926 -515.45926 0.0011363246 -0.017895864 -0.016675079 0.037979917 -515.45926 0 1357027 -515.45926 -515.45926 0.045362991 0.042725548 0.052192636 0.041170789 -515.45926 0 Loop time of 0.848219 on 1 procs for 735 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.446608549 -515.459264597 -515.459264597 Force two-norm initial, final = 1.68206 6.27846e-05 Force max component initial, final = 1.61383 4.13168e-05 Final line search alpha, max atom move = 1 4.13168e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71044 | 0.71044 | 0.71044 | 0.0 | 83.76 Neigh | 0.037885 | 0.037885 | 0.037885 | 0.0 | 4.47 Comm | 0.024554 | 0.024554 | 0.024554 | 0.0 | 2.89 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.10 Other | | 0.07436 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 1357027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357027 -515.58147 -515.58147 -728.303 -61.964323 -21.563256 -2101.3814 -515.58147 0 1357100 -515.59495 -515.59495 -3.2282008 111.29502 -206.89261 85.912984 -515.59495 0 1357200 -515.59512 -515.59512 16.222386 -7.7845439 38.042581 18.40912 -515.59512 0 1357300 -515.59513 -515.59513 1.3285849 1.0910615 1.7010747 1.1936184 -515.59513 0 1357400 -515.59513 -515.59513 -0.60449685 -0.59249586 -0.47710699 -0.7438877 -515.59513 0 1357477 -515.59513 -515.59513 0.14077579 0.096333143 0.24921322 0.076780997 -515.59513 0 Loop time of 0.558333 on 1 procs for 450 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.581468056 -515.595131941 -515.595131941 Force two-norm initial, final = 1.73867 0.000222746 Force max component initial, final = 1.66344 0.00019717 Final line search alpha, max atom move = 1 0.00019717 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43887 | 0.43887 | 0.43887 | 0.0 | 78.60 Neigh | 0.054085 | 0.054085 | 0.054085 | 0.0 | 9.69 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 3.22 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.09 Other | | 0.04681 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 109 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357477 -515.7231 -515.7231 -719.58136 -119.11119 20.136455 -2059.7694 -515.7231 0 1357500 -515.7348 -515.7348 34.084162 53.395929 166.09606 -117.2395 -515.7348 0 1357600 -515.73649 -515.73649 6.7408119 20.244531 0.42101387 -0.44310875 -515.73649 0 1357700 -515.73649 -515.73649 -2.1359466 3.3523123 -3.6526119 -6.1075401 -515.73649 0 1357800 -515.7365 -515.7365 1.5163068 3.1685451 0.13828482 1.2420906 -515.7365 0 1357900 -515.7365 -515.7365 0.19104164 0.16665166 0.22454715 0.18192612 -515.7365 0 1358000 -515.7365 -515.7365 0.14234048 0.18891087 0.11560359 0.12250699 -515.7365 0 1358025 -515.7365 -515.7365 -0.022878706 0.08287975 -0.045409025 -0.10610684 -515.7365 0 Loop time of 0.688647 on 1 procs for 548 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 = -515.723096427 -515.736495463 -515.736495463 Force two-norm initial, final = 1.70955 0.000120673 Force max component initial, final = 1.62959 8.39587e-05 Final line search alpha, max atom move = 1 8.39587e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53488 | 0.53488 | 0.53488 | 0.0 | 77.67 Neigh | 0.081688 | 0.081688 | 0.081688 | 0.0 | 11.86 Comm | 0.018715 | 0.018715 | 0.018715 | 0.0 | 2.72 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.08 Other | | 0.05263 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1358025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358025 -515.86226 -515.86226 -680.9754 -210.70379 74.204515 -1906.4269 -515.86226 0 1358100 -515.87368 -515.87368 63.264365 123.92946 4.7075514 61.156084 -515.87368 0 1358200 -515.87385 -515.87385 1.3549572 1.9038956 -0.85866346 3.0196395 -515.87385 0 1358300 -515.87385 -515.87385 0.55250108 0.54288582 0.35017958 0.76443783 -515.87385 0 1358400 -515.87385 -515.87385 0.0096508487 0.043355329 -0.0011673015 -0.013235481 -515.87385 0 1358500 -515.87385 -515.87385 0.0061559625 0.0042931232 0.012546009 0.0016287551 -515.87385 0 1358586 -515.87385 -515.87385 4.4496919e-05 9.3275659e-05 4.845894e-05 -8.2438431e-06 -515.87385 0 Loop time of 0.61274 on 1 procs for 561 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862264614 -515.873852401 -515.873852401 Force two-norm initial, final = 1.59241 9.65763e-08 Force max component initial, final = 1.50748 7.37136e-08 Final line search alpha, max atom move = 1 7.37136e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50861 | 0.50861 | 0.50861 | 0.0 | 83.01 Neigh | 0.032165 | 0.032165 | 0.032165 | 0.0 | 5.25 Comm | 0.018709 | 0.018709 | 0.018709 | 0.0 | 3.05 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.10 Other | | 0.05257 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1358586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358586 -515.98523 -515.98523 -564.18054 -276.14988 179.19781 -1595.5895 -515.98523 0 1358600 -515.99209 -515.99209 45.805447 51.129373 -481.27402 567.56099 -515.99209 0 1358700 -515.99337 -515.99337 -49.847698 20.838742 -130.50739 -39.874447 -515.99337 0 1358800 -515.99339 -515.99339 -1.8793236 -3.4925267 -0.94516432 -1.2002799 -515.99339 0 1358900 -515.99339 -515.99339 0.16258053 1.0513156 -0.96265869 0.39908465 -515.99339 0 1359000 -515.99339 -515.99339 -0.20138033 -0.14158688 -0.11585427 -0.34669982 -515.99339 0 1359100 -515.99339 -515.99339 -0.022820286 -0.0039111366 0.040638645 -0.10518837 -515.99339 0 1359200 -515.99339 -515.99339 0.055462817 -0.011677077 -0.010195254 0.18826078 -515.99339 0 1359300 -515.99339 -515.99339 -0.1243918 -0.077411831 -0.17011936 -0.12564421 -515.99339 0 1359400 -515.99339 -515.99339 0.00010986952 -0.0005698155 0.00093044853 -3.1024459e-05 -515.99339 0 1359491 -515.99339 -515.99339 -6.1299835e-09 -2.1203404e-07 -3.4496955e-07 5.3861364e-07 -515.99339 0 Loop time of 0.986348 on 1 procs for 905 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.985233411 -515.99338815 -515.99338815 Force two-norm initial, final = 1.35177 1.39878e-09 Force max component initial, final = 1.2611 4.25767e-10 Final line search alpha, max atom move = 1 4.25767e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83255 | 0.83255 | 0.83255 | 0.0 | 84.41 Neigh | 0.037858 | 0.037858 | 0.037858 | 0.0 | 3.84 Comm | 0.028652 | 0.028652 | 0.028652 | 0.0 | 2.90 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.10 Other | | 0.08609 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 1359491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359491 -516.07756 -516.07756 -410.43752 -362.67049 289.25381 -1157.8959 -516.07756 0 1359500 -516.08105 -516.08105 -184.33454 -2.9604692 -20.742795 -529.30035 -516.08105 0 1359600 -516.08184 -516.08184 -53.835157 -29.685363 -20.410238 -111.40987 -516.08184 0 1359700 -516.08186 -516.08186 2.3147902 1.340446 2.6228611 2.9810636 -516.08186 0 1359800 -516.08186 -516.08186 -0.073510044 0.070657368 0.45290896 -0.74409646 -516.08186 0 1359900 -516.08186 -516.08186 -0.66296107 -0.66709965 -0.90342489 -0.41835868 -516.08186 0 1360000 -516.08186 -516.08186 0.035413882 -0.021286481 0.066677629 0.060850497 -516.08186 0 1360100 -516.08186 -516.08186 -0.0044251815 -0.0022686857 -0.0070120878 -0.0039947712 -516.08186 0 1360161 -516.08186 -516.08186 0.0026983398 0.0065554126 0.00033755715 0.0012020497 -516.08186 0 Loop time of 0.80882 on 1 procs for 670 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 = -516.077559094 -516.081858459 -516.081858459 Force two-norm initial, final = 1.03105 5.33082e-06 Force max component initial, final = 0.914825 5.17824e-06 Final line search alpha, max atom move = 1 5.17824e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66682 | 0.66682 | 0.66682 | 0.0 | 82.44 Neigh | 0.054252 | 0.054252 | 0.054252 | 0.0 | 6.71 Comm | 0.023356 | 0.023356 | 0.023356 | 0.0 | 2.89 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.09 Other | | 0.06354 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 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 : 1360161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360161 -516.12943 -516.12943 -230.83261 -445.55312 391.02306 -637.96777 -516.12943 0 1360200 -516.13068 -516.13068 -8.889297 -23.880915 28.309531 -31.096507 -516.13068 0 1360300 -516.13077 -516.13077 1.3243785 0.68748819 1.5570205 1.7286268 -516.13077 0 1360400 -516.13077 -516.13077 0.45560191 0.35931934 0.59065331 0.41683307 -516.13077 0 1360500 -516.13077 -516.13077 0.014983868 0.14030109 -0.044028872 -0.051320618 -516.13077 0 1360600 -516.13077 -516.13077 -0.064744446 -0.017981296 -0.079072494 -0.097179547 -516.13077 0 1360700 -516.13077 -516.13077 0.0012050671 0.0019704876 0.0010064932 0.00063822041 -516.13077 0 1360800 -516.13077 -516.13077 7.4615828e-06 -0.00019299845 6.4911765e-05 0.00015047143 -516.13077 0 1360818 -516.13077 -516.13077 -0.00034066419 -0.00029478954 -7.2774755e-05 -0.00065442827 -516.13077 0 Loop time of 0.697133 on 1 procs for 657 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 = -516.129430528 -516.130769415 -516.130769415 Force two-norm initial, final = 0.708168 5.71255e-07 Force max component initial, final = 0.503916 5.16954e-07 Final line search alpha, max atom move = 1 5.16954e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5848 | 0.5848 | 0.5848 | 0.0 | 83.89 Neigh | 0.02476 | 0.02476 | 0.02476 | 0.0 | 3.55 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 2.78 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.06738 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 1360818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360818 -516.13908 -516.13908 -47.810311 -499.24059 467.72743 -111.91778 -516.13908 0 1360900 -516.13921 -516.13921 -0.61701493 -0.22950483 -0.44664437 -1.1748956 -516.13921 0 1361000 -516.13921 -516.13921 -0.47032708 -0.36056617 -0.77427476 -0.27614032 -516.13921 0 1361100 -516.13921 -516.13921 -0.16094348 -0.41809985 0.14505024 -0.20978083 -516.13921 0 1361200 -516.13921 -516.13921 -0.021395433 -0.087260987 0.13922953 -0.11615484 -516.13921 0 1361249 -516.13921 -516.13921 0.022864321 -0.011488898 0.042315702 0.03776616 -516.13921 0 Loop time of 0.801303 on 1 procs for 431 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.139076221 -516.139205883 -516.139205883 Force two-norm initial, final = 0.548236 4.58188e-05 Force max component initial, final = 0.394285 3.34105e-05 Final line search alpha, max atom move = 1 3.34105e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63925 | 0.63925 | 0.63925 | 0.0 | 79.78 Neigh | 0.0034604 | 0.0034604 | 0.0034604 | 0.0 | 0.43 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 3.03 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.06 Other | | 0.1338 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1361249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361249 -516.11321 -516.11321 113.25196 -506.51647 506.84195 339.43041 -516.11321 0 1361300 -516.11366 -516.11366 -3.6798361 -4.972565 -6.3133463 0.24640293 -516.11366 0 1361400 -516.11367 -516.11367 0.084510603 -0.6054402 0.58220058 0.27677143 -516.11367 0 1361500 -516.11367 -516.11367 0.29497489 0.41302914 -0.51743531 0.98933085 -516.11367 0 1361600 -516.11367 -516.11367 -0.24386717 0.054679241 -0.41617206 -0.3701087 -516.11367 0 1361700 -516.11367 -516.11367 0.013529063 0.043974453 0.027334705 -0.03072197 -516.11367 0 1361800 -516.11367 -516.11367 0.0043658176 -0.0020578908 0.022855511 -0.0077001676 -516.11367 0 1361900 -516.11367 -516.11367 -0.030016313 -0.050271468 -0.038375087 -0.0014023852 -516.11367 0 1362000 -516.11367 -516.11367 -0.00019240304 -0.000669077 -1.0593849e-05 0.00010246174 -516.11367 0 1362100 -516.11367 -516.11367 -1.0874838e-08 -4.7738203e-08 -1.8801042e-08 3.391473e-08 -516.11367 0 1362200 -516.11367 -516.11367 -1.4781898e-09 3.0521607e-09 1.4081989e-08 -2.1568719e-08 -516.11367 0 1362222 -516.11367 -516.11367 7.6334701e-09 1.3369291e-08 5.7422648e-09 3.7888549e-09 -516.11367 0 Loop time of 0.94362 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 = -516.113214652 -516.113666395 -516.113666395 Force two-norm initial, final = 0.632787 1.34875e-11 Force max component initial, final = 0.400278 1.05619e-11 Final line search alpha, max atom move = 1 1.05619e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8224 | 0.8224 | 0.8224 | 0.0 | 87.15 Neigh | 0.01304 | 0.01304 | 0.01304 | 0.0 | 1.38 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 2.73 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.10 Other | | 0.08131 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 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 : 1362222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362222 -516.14733 -516.14733 -154.7779 -26.653638 6.5703084 -444.25038 -516.14733 0 1362300 -516.14795 -516.14795 3.9403678 6.2805209 3.3579033 2.1826791 -516.14795 0 1362400 -516.14796 -516.14796 0.28853758 0.13000188 0.59353647 0.14207438 -516.14796 0 1362500 -516.14796 -516.14796 0.1841061 0.10952264 0.34905703 0.093738636 -516.14796 0 1362600 -516.14796 -516.14796 0.042130623 0.051629699 0.03339617 0.041365999 -516.14796 0 1362700 -516.14796 -516.14796 -0.0059812517 -0.016101142 0.0058579673 -0.0077005806 -516.14796 0 1362800 -516.14796 -516.14796 -0.0025901656 -0.0059720465 0.00046179301 -0.0022602434 -516.14796 0 1362900 -516.14796 -516.14796 -2.7506378e-06 9.0396006e-05 -0.00010518457 6.5366539e-06 -516.14796 0 1363000 -516.14796 -516.14796 2.5041274e-07 2.6218858e-07 2.0853005e-07 2.8051959e-07 -516.14796 0 1363055 -516.14796 -516.14796 9.8214436e-09 2.2727161e-08 1.682212e-08 -1.008495e-08 -516.14796 0 Loop time of 0.87037 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.147334568 -516.147958186 -516.147958186 Force two-norm initial, final = 0.370928 5.19858e-11 Force max component initial, final = 0.350868 1.79481e-11 Final line search alpha, max atom move = 1 1.79481e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74304 | 0.74304 | 0.74304 | 0.0 | 85.37 Neigh | 0.023813 | 0.023813 | 0.023813 | 0.0 | 2.74 Comm | 0.025452 | 0.025452 | 0.025452 | 0.0 | 2.92 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.09 Other | | 0.07709 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1363055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363055 -516.10262 -516.10262 215.43949 -484.28523 534.84309 595.76061 -516.10262 0 1363100 -516.10373 -516.10373 -0.47150693 -4.3743835 1.637634 1.3222286 -516.10373 0 1363200 -516.10377 -516.10377 -2.8681702 0.70217465 -5.8088898 -3.4977955 -516.10377 0 1363300 -516.10377 -516.10377 0.81376731 0.0042591181 -0.19250497 2.6295478 -516.10377 0 1363400 -516.10377 -516.10377 0.087999146 -0.15228719 0.075775899 0.34050873 -516.10377 0 1363473 -516.10377 -516.10377 -0.026699653 -0.0075014762 -0.059694739 -0.012902743 -516.10377 0 Loop time of 0.430206 on 1 procs for 418 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.102617664 -516.103767924 -516.103767924 Force two-norm initial, final = 0.755739 5.39443e-05 Force max component initial, final = 0.470489 4.71389e-05 Final line search alpha, max atom move = 1 4.71389e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35644 | 0.35644 | 0.35644 | 0.0 | 82.85 Neigh | 0.022905 | 0.022905 | 0.022905 | 0.0 | 5.32 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 3.02 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.09 Other | | 0.03743 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363473 -516.04499 -516.04499 297.46189 -396.52286 498.55206 790.35648 -516.04499 0 1363500 -516.04672 -516.04672 -78.71575 -225.74748 47.169276 -57.569048 -516.04672 0 1363600 -516.04688 -516.04688 2.9532787 1.8566492 3.8682761 3.1349106 -516.04688 0 1363700 -516.04688 -516.04688 0.15080085 0.48897337 0.41609144 -0.45266225 -516.04688 0 1363800 -516.04688 -516.04688 -0.086926856 -0.086075058 -0.048141321 -0.12656419 -516.04688 0 1363900 -516.04688 -516.04688 -0.00043875301 -0.00075315422 -0.0004545251 -0.00010857971 -516.04688 0 1364000 -516.04688 -516.04688 -9.17441e-06 -3.5735856e-06 2.5308089e-06 -2.6480453e-05 -516.04688 0 1364062 -516.04688 -516.04688 9.6395797e-08 8.445576e-08 3.0404985e-08 1.7432665e-07 -516.04688 0 Loop time of 0.58686 on 1 procs for 589 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.044993597 -516.046876005 -516.046876005 Force two-norm initial, final = 0.828207 1.55167e-10 Force max component initial, final = 0.624242 1.37678e-10 Final line search alpha, max atom move = 1 1.37678e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49469 | 0.49469 | 0.49469 | 0.0 | 84.30 Neigh | 0.024277 | 0.024277 | 0.024277 | 0.0 | 4.14 Comm | 0.017334 | 0.017334 | 0.017334 | 0.0 | 2.95 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.0499 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1364062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364062 -515.98592 -515.98592 339.70479 -272.10702 437.05907 854.16234 -515.98592 0 1364100 -515.98793 -515.98793 30.299341 55.728249 2.2019776 32.967795 -515.98793 0 1364200 -515.98803 -515.98803 1.0631898 -1.0664166 -1.5120157 5.7680018 -515.98803 0 1364300 -515.98804 -515.98804 0.22862279 -0.46457828 0.46721633 0.68323032 -515.98804 0 1364400 -515.98804 -515.98804 -0.080282927 -0.095134554 -0.14359379 -0.0021204389 -515.98804 0 1364500 -515.98804 -515.98804 -1.404755e-05 4.6929252e-05 -0.00098763525 0.00089856335 -515.98804 0 1364600 -515.98804 -515.98804 -8.9416027e-06 -8.0646368e-06 -6.3908891e-06 -1.2369282e-05 -515.98804 0 1364667 -515.98804 -515.98804 -5.5223745e-09 -6.1439779e-09 -3.1260058e-09 -7.2971399e-09 -515.98804 0 Loop time of 0.652976 on 1 procs for 605 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.985921341 -515.988035534 -515.988035534 Force two-norm initial, final = 0.818117 1.41317e-11 Force max component initial, final = 0.674752 5.76411e-12 Final line search alpha, max atom move = 1 5.76411e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53774 | 0.53774 | 0.53774 | 0.0 | 82.35 Neigh | 0.037924 | 0.037924 | 0.037924 | 0.0 | 5.81 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 3.07 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.10 Other | | 0.05644 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1364667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364667 -515.93381 -515.93381 353.12244 -119.00924 361.47981 816.89676 -515.93381 0 1364700 -515.93555 -515.93555 31.497287 69.124865 36.311506 -10.944509 -515.93555 0 1364800 -515.93569 -515.93569 -3.5322474 0.051205609 -0.69297861 -9.9549693 -515.93569 0 1364900 -515.93569 -515.93569 -0.24980029 1.4699607 0.12423149 -2.343593 -515.93569 0 1365000 -515.93569 -515.93569 0.094339511 0.62022483 0.15344789 -0.49065418 -515.93569 0 1365100 -515.93569 -515.93569 0.069064777 0.10467874 0.034766547 0.067749041 -515.93569 0 1365200 -515.93569 -515.93569 0.00093782084 0.0012089342 0.0010045332 0.00059999514 -515.93569 0 1365203 -515.93569 -515.93569 0.00084339689 0.00075881077 0.0013516651 0.00041971478 -515.93569 0 Loop time of 0.539196 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933814496 -515.935688682 -515.935688682 Force two-norm initial, final = 0.741171 1.27234e-06 Force max component initial, final = 0.645441 1.06815e-06 Final line search alpha, max atom move = 1 1.06815e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44543 | 0.44543 | 0.44543 | 0.0 | 82.61 Neigh | 0.031527 | 0.031527 | 0.031527 | 0.0 | 5.85 Comm | 0.016209 | 0.016209 | 0.016209 | 0.0 | 3.01 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.0454 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365203 -515.89457 -515.89457 334.31818 23.554952 276.87989 702.51971 -515.89457 0 1365300 -515.8959 -515.8959 2.7689628 4.0152305 -2.96714 7.2587978 -515.8959 0 1365400 -515.89591 -515.89591 -1.1482468 0.29738243 -1.4068078 -2.335315 -515.89591 0 1365500 -515.89591 -515.89591 0.61543596 0.22864385 -0.29177846 1.9094425 -515.89591 0 1365600 -515.89591 -515.89591 0.011670255 -0.058226751 0.075313586 0.01792393 -515.89591 0 1365700 -515.89591 -515.89591 0.0062655416 0.032860552 -0.01899036 0.004926433 -515.89591 0 1365800 -515.89591 -515.89591 -0.0062443486 0.0083771853 -0.020931003 -0.0061792285 -515.89591 0 1365862 -515.89591 -515.89591 0.00016014783 -0.00037745368 -0.00070948214 0.0015673793 -515.89591 0 Loop time of 0.681132 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894572428 -515.895906214 -515.895906214 Force two-norm initial, final = 0.620867 1.40534e-06 Force max component initial, final = 0.555187 1.23867e-06 Final line search alpha, max atom move = 1 1.23867e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57172 | 0.57172 | 0.57172 | 0.0 | 83.94 Neigh | 0.029364 | 0.029364 | 0.029364 | 0.0 | 4.31 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 2.99 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.09 Other | | 0.05893 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1365862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365862 -515.86926 -515.86926 190.22026 -80.69628 168.55243 482.80462 -515.86926 0 1365900 -515.86981 -515.86981 -17.622848 -18.179391 -21.494664 -13.194488 -515.86981 0 1366000 -515.86984 -515.86984 -3.5314748 -3.2723814 -3.2552063 -4.0668366 -515.86984 0 1366100 -515.86984 -515.86984 -0.16230124 -0.14246916 -0.19201259 -0.15242197 -515.86984 0 1366159 -515.86984 -515.86984 -0.0055760613 0.031497843 0.0074714562 -0.055697483 -515.86984 0 Loop time of 0.32417 on 1 procs for 297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869263916 -515.86984054 -515.86984054 Force two-norm initial, final = 0.423067 6.13661e-05 Force max component initial, final = 0.381627 4.4024e-05 Final line search alpha, max atom move = 1 4.4024e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.268 | 0.268 | 0.268 | 0.0 | 82.67 Neigh | 0.017874 | 0.017874 | 0.017874 | 0.0 | 5.51 Comm | 0.0097599 | 0.0097599 | 0.0097599 | 0.0 | 3.01 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.10 Other | | 0.02816 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366159 -515.85573 -515.85573 97.760637 -62.647404 77.055477 278.87384 -515.85573 0 1366200 -515.85588 -515.85588 -14.750613 -25.519854 1.7999422 -20.531926 -515.85588 0 1366300 -515.85588 -515.85588 6.446073 5.4033061 10.847678 3.0872352 -515.85588 0 1366400 -515.85588 -515.85588 0.53877067 0.7167386 1.7099956 -0.81042221 -515.85588 0 1366500 -515.85588 -515.85588 0.080041499 -0.14393666 0.41469914 -0.030637987 -515.85588 0 1366600 -515.85588 -515.85588 0.0019633768 0.029033046 -0.040547602 0.017404687 -515.85588 0 1366656 -515.85588 -515.85588 -0.0077286705 -0.0078557903 -0.0087130149 -0.0066172061 -515.85588 0 Loop time of 0.517787 on 1 procs for 497 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.855729817 -515.85588443 -515.85588443 Force two-norm initial, final = 0.239219 1.07012e-05 Force max component initial, final = 0.220458 6.88831e-06 Final line search alpha, max atom move = 1 6.88831e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44008 | 0.44008 | 0.44008 | 0.0 | 84.99 Neigh | 0.016682 | 0.016682 | 0.016682 | 0.0 | 3.22 Comm | 0.015072 | 0.015072 | 0.015072 | 0.0 | 2.91 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.09 Other | | 0.04538 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1366656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366656 -515.85434 -515.85434 40.314268 34.266606 -5.5736022 92.2498 -515.85434 0 1366700 -515.85435 -515.85435 1.1820971 -4.1573247 5.9984844 1.7051318 -515.85435 0 1366800 -515.85435 -515.85435 0.033346363 -0.14540305 -0.095312189 0.34075432 -515.85435 0 1366879 -515.85435 -515.85435 -0.019406062 -0.017533743 -0.016257226 -0.024427216 -515.85435 0 Loop time of 0.21348 on 1 procs for 223 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854343282 -515.854353557 -515.854353557 Force two-norm initial, final = 0.0787091 2.70903e-05 Force max component initial, final = 0.0729306 1.93115e-05 Final line search alpha, max atom move = 1 1.93115e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18447 | 0.18447 | 0.18447 | 0.0 | 86.41 Neigh | 0.0046492 | 0.0046492 | 0.0046492 | 0.0 | 2.18 Comm | 0.0060618 | 0.0060618 | 0.0060618 | 0.0 | 2.84 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.10 Other | | 0.01805 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1366879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366879 -515.86481 -515.86481 -13.242905 129.57942 -85.233883 -84.074251 -515.86481 0 1366900 -515.86491 -515.86491 -0.9015719 8.85972 -1.3343971 -10.230039 -515.86491 0 1367000 -515.86491 -515.86491 -0.85785386 1.5299575 1.3131408 -5.4166599 -515.86491 0 1367100 -515.86491 -515.86491 0.63382419 0.17071726 0.73105625 0.99969908 -515.86491 0 1367200 -515.86491 -515.86491 -0.088603261 0.19635915 -0.3107797 -0.15138924 -515.86491 0 1367300 -515.86491 -515.86491 0.0619906 0.015924052 0.09251058 0.077537167 -515.86491 0 1367400 -515.86491 -515.86491 -0.0044980252 -0.0055616642 -0.0039768714 -0.0039555401 -515.86491 0 1367479 -515.86491 -515.86491 0.00077054257 0.001124624 0.0014161525 -0.00022914877 -515.86491 0 Loop time of 0.601081 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864812041 -515.86491494 -515.86491494 Force two-norm initial, final = 0.150672 1.44687e-06 Force max component initial, final = 0.102445 1.11962e-06 Final line search alpha, max atom move = 1 1.11962e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51917 | 0.51917 | 0.51917 | 0.0 | 86.37 Neigh | 0.011187 | 0.011187 | 0.011187 | 0.0 | 1.86 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 2.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.10 Other | | 0.05297 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1367479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367479 -515.88731 -515.88731 -149.86881 18.761366 -178.22228 -290.14551 -515.88731 0 1367500 -515.88778 -515.88778 -6.9468428 -11.753344 -10.346474 1.2592894 -515.88778 0 1367600 -515.88782 -515.88782 2.0531297 -2.506987 5.4687033 3.1976729 -515.88782 0 1367700 -515.88782 -515.88782 1.1819449 0.62841271 2.4422392 0.4751827 -515.88782 0 1367751 -515.88782 -515.88782 -0.035556168 -0.10913082 -0.021391095 0.023853409 -515.88782 0 Loop time of 0.280548 on 1 procs for 272 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887311959 -515.887817385 -515.887817385 Force two-norm initial, final = 0.293554 0.00012866 Force max component initial, final = 0.229385 8.6268e-05 Final line search alpha, max atom move = 1 8.6268e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22453 | 0.22453 | 0.22453 | 0.0 | 80.03 Neigh | 0.024775 | 0.024775 | 0.024775 | 0.0 | 8.83 Comm | 0.008791 | 0.008791 | 0.008791 | 0.0 | 3.13 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.08 Other | | 0.02216 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1367751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367751 -515.92328 -515.92328 -219.46782 32.632307 -261.37663 -429.65914 -515.92328 0 1367800 -515.92425 -515.92425 8.0128538 9.4234281 8.2233874 6.3917459 -515.92425 0 1367900 -515.92428 -515.92428 0.02390317 -1.7325462 2.9349752 -1.1307194 -515.92428 0 1368000 -515.92428 -515.92428 -0.34971542 0.44596254 -1.0734753 -0.42163351 -515.92428 0 1368100 -515.92428 -515.92428 -0.25385685 0.055743753 -0.35553377 -0.46178052 -515.92428 0 1368200 -515.92428 -515.92428 -0.016407456 -0.02025563 -0.018712097 -0.01025464 -515.92428 0 1368300 -515.92428 -515.92428 6.3903305e-05 -2.9914373e-05 0.00011892906 0.00010269523 -515.92428 0 1368400 -515.92428 -515.92428 -9.6800716e-10 6.4976348e-07 7.8633863e-07 -1.4390061e-06 -515.92428 0 1368462 -515.92428 -515.92428 1.8282588e-08 1.7736529e-08 7.409719e-09 2.9701515e-08 -515.92428 0 Loop time of 0.71146 on 1 procs for 711 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.923282857 -515.924277941 -515.924277941 Force two-norm initial, final = 0.428885 3.21445e-11 Force max component initial, final = 0.339648 2.34788e-11 Final line search alpha, max atom move = 1 2.34788e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61179 | 0.61179 | 0.61179 | 0.0 | 85.99 Neigh | 0.019301 | 0.019301 | 0.019301 | 0.0 | 2.71 Comm | 0.020001 | 0.020001 | 0.020001 | 0.0 | 2.81 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.10 Other | | 0.05954 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1368462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368462 -515.96905 -515.96905 -215.67656 191.59815 -334.28759 -504.34023 -515.96905 0 1368500 -515.97036 -515.97036 23.568683 82.938312 -47.166935 34.934673 -515.97036 0 1368600 -515.97041 -515.97041 0.37839895 0.12693393 0.4562625 0.55200042 -515.97041 0 1368700 -515.97041 -515.97041 0.72162545 -0.60320656 1.5919423 1.1761406 -515.97041 0 1368800 -515.97041 -515.97041 0.10609067 -0.18279658 0.27454118 0.22652741 -515.97041 0 1368900 -515.97041 -515.97041 0.052571565 -0.11231165 0.12128346 0.14874288 -515.97041 0 1369000 -515.97041 -515.97041 -0.00010760564 -8.1318706e-06 -3.4418542e-05 -0.0002802665 -515.97041 0 1369100 -515.97041 -515.97041 -2.2383362e-07 -3.7500042e-06 -6.7478599e-06 9.8263632e-06 -515.97041 0 1369200 -515.97041 -515.97041 -4.8393207e-07 1.5962951e-06 1.6581665e-06 -4.7062579e-06 -515.97041 0 1369255 -515.97041 -515.97041 5.189699e-10 5.3395096e-10 -4.3288041e-11 1.0662468e-09 -515.97041 0 Loop time of 0.82598 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 = -515.969051802 -515.970407983 -515.970407983 Force two-norm initial, final = 0.532561 4.62009e-12 Force max component initial, final = 0.398623 1.18219e-12 Final line search alpha, max atom move = 1 1.18219e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.705 | 0.705 | 0.705 | 0.0 | 85.35 Neigh | 0.024038 | 0.024038 | 0.024038 | 0.0 | 2.91 Comm | 0.024022 | 0.024022 | 0.024022 | 0.0 | 2.91 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.10 Other | | 0.07192 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1369255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369255 -516.01819 -516.01819 -172.50404 330.1666 -386.46618 -461.21253 -516.01819 0 1369300 -516.01943 -516.01943 18.314715 48.34677 29.442027 -22.844653 -516.01943 0 1369400 -516.01949 -516.01949 0.6010378 0.49256997 0.39827386 0.91226957 -516.01949 0 1369500 -516.01949 -516.01949 -0.017559882 0.028613609 -0.027405401 -0.053887855 -516.01949 0 1369600 -516.01949 -516.01949 -0.019082976 -0.037690796 0.0068234196 -0.026381552 -516.01949 0 1369700 -516.01949 -516.01949 3.0405646e-08 3.3518665e-07 9.0245879e-07 -1.1464285e-06 -516.01949 0 1369792 -516.01949 -516.01949 -2.1441307e-09 -4.5621687e-09 3.700279e-09 -5.5705022e-09 -516.01949 0 Loop time of 0.581682 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.018190333 -516.019491114 -516.019491114 Force two-norm initial, final = 0.570359 1.02622e-11 Force max component initial, final = 0.364477 4.40232e-12 Final line search alpha, max atom move = 1 4.40232e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48751 | 0.48751 | 0.48751 | 0.0 | 83.81 Neigh | 0.024661 | 0.024661 | 0.024661 | 0.0 | 4.24 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 3.00 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.10 Other | | 0.05136 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1369792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369792 -516.0619 -516.0619 -96.726882 444.84827 -423.89484 -311.13407 -516.0619 0 1369800 -516.06258 -516.06258 9.067708 -12.167706 1.007253 38.363577 -516.06258 0 1369900 -516.06276 -516.06276 15.14568 11.52637 21.709106 12.201563 -516.06276 0 1370000 -516.06276 -516.06276 0.034938745 -0.033488766 -0.17081756 0.30912256 -516.06276 0 1370070 -516.06276 -516.06276 -0.0066507364 -0.016394264 -0.0040516565 0.00049371154 -516.06276 0 Loop time of 0.292811 on 1 procs for 278 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.061898124 -516.06275989 -516.06275989 Force two-norm initial, final = 0.563464 3.43666e-05 Force max component initial, final = 0.351498 1.295e-05 Final line search alpha, max atom move = 1 1.295e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24185 | 0.24185 | 0.24185 | 0.0 | 82.60 Neigh | 0.017154 | 0.017154 | 0.017154 | 0.0 | 5.86 Comm | 0.0087614 | 0.0087614 | 0.0087614 | 0.0 | 2.99 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.08 Other | | 0.02473 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1370070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370070 -516.08972 -516.08972 -28.695539 501.50688 -448.89799 -138.69551 -516.08972 0 1370100 -516.09005 -516.09005 5.4245526 -11.551308 21.62211 6.2028559 -516.09005 0 1370200 -516.09007 -516.09007 1.1883876 0.75624311 -3.4440174 6.2529371 -516.09007 0 1370300 -516.09007 -516.09007 -0.19750653 0.039279538 -0.50472671 -0.12707243 -516.09007 0 1370308 -516.09007 -516.09007 -0.00026239698 0.019042576 0.013897525 -0.033727292 -516.09007 0 Loop time of 0.252568 on 1 procs for 238 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.089717429 -516.090066372 -516.090066372 Force two-norm initial, final = 0.549997 6.09209e-05 Force max component initial, final = 0.396235 2.66484e-05 Final line search alpha, max atom move = 1 2.66484e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2114 | 0.2114 | 0.2114 | 0.0 | 83.70 Neigh | 0.011542 | 0.011542 | 0.011542 | 0.0 | 4.57 Comm | 0.0075088 | 0.0075088 | 0.0075088 | 0.0 | 2.97 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.09 Other | | 0.02183 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1370308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370308 -516.09159 -516.09159 -6.5478405 467.05822 -459.93153 -26.770204 -516.09159 0 1370400 -516.09168 -516.09168 0.063439387 0.013729377 0.057315083 0.1192737 -516.09168 0 1370500 -516.09168 -516.09168 -0.0010110039 0.0011808645 0.000955803 -0.0051696792 -516.09168 0 1370573 -516.09168 -516.09168 -0.00015004703 0.00017548352 1.3350795e-05 -0.0006389754 -516.09168 0 Loop time of 0.245143 on 1 procs for 265 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.09159307 -516.09168047 -516.09168047 Force two-norm initial, final = 0.518343 5.96317e-07 Force max component initial, final = 0.369006 5.04834e-07 Final line search alpha, max atom move = 1 5.04834e-07 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21571 | 0.21571 | 0.21571 | 0.0 | 87.99 Neigh | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 0.62 Comm | 0.0066981 | 0.0066981 | 0.0066981 | 0.0 | 2.73 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.09 Other | | 0.02094 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1370573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370573 -516.05916 -516.05916 32.62192 383.60513 -445.95922 160.21986 -516.05916 0 1370600 -516.05957 -516.05957 21.273123 44.883032 -9.0120046 27.948343 -516.05957 0 1370700 -516.05958 -516.05958 -1.0832841 -0.60678327 -1.3669291 -1.2761399 -516.05958 0 1370800 -516.05958 -516.05958 -0.13436546 -0.072131726 -0.19173728 -0.13922738 -516.05958 0 1370842 -516.05958 -516.05958 0.0024551142 0.0036565936 0.001364361 0.0023443881 -516.05958 0 Loop time of 0.32037 on 1 procs for 269 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 = -516.059162406 -516.059584197 -516.059584197 Force two-norm initial, final = 0.493216 4.51025e-06 Force max component initial, final = 0.352335 2.8885e-06 Final line search alpha, max atom move = 1 2.8885e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26279 | 0.26279 | 0.26279 | 0.0 | 82.03 Neigh | 0.018134 | 0.018134 | 0.018134 | 0.0 | 5.66 Comm | 0.0094304 | 0.0094304 | 0.0094304 | 0.0 | 2.94 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.09 Other | | 0.02966 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1370842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370842 -515.9883 -515.9883 226.26045 343.28198 -376.71095 712.21032 -515.9883 0 1370900 -515.99074 -515.99074 -10.719335 5.0989288 -14.757423 -22.49951 -515.99074 0 1371000 -515.9908 -515.9908 -8.9666501 -3.9528243 -6.3693042 -16.577822 -515.9908 0 1371100 -515.9908 -515.9908 0.38211619 -2.1848812 3.7434931 -0.41226335 -515.9908 0 1371200 -515.9908 -515.9908 -1.0653349 -1.2841303 -0.4277132 -1.4841613 -515.9908 0 1371300 -515.9908 -515.9908 0.013149866 -0.0071549898 -0.083785223 0.13038981 -515.9908 0 1371400 -515.9908 -515.9908 -0.13225232 -0.1177774 -0.064261714 -0.21471783 -515.9908 0 1371500 -515.9908 -515.9908 -0.00048312919 -0.011341693 0.0087290902 0.0011632157 -515.9908 0 1371538 -515.9908 -515.9908 0.037285377 0.02013535 0.031751705 0.059969076 -515.9908 0 Loop time of 0.744899 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.988300655 -515.99079923 -515.99079923 Force two-norm initial, final = 0.736164 5.68709e-05 Force max component initial, final = 0.562707 4.73762e-05 Final line search alpha, max atom move = 1 4.73762e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63125 | 0.63125 | 0.63125 | 0.0 | 84.74 Neigh | 0.025504 | 0.025504 | 0.025504 | 0.0 | 3.42 Comm | 0.021913 | 0.021913 | 0.021913 | 0.0 | 2.94 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.06535 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1371538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371538 -515.88358 -515.88358 421.54992 275.14722 -278.37799 1267.8805 -515.88358 0 1371600 -515.8897 -515.8897 -6.7629366 4.4089211 -11.192549 -13.505182 -515.8897 0 1371700 -515.88981 -515.88981 31.675311 31.317469 29.413595 34.294867 -515.88981 0 1371800 -515.88983 -515.88983 -2.1435258 -3.7159134 -4.1820971 1.4674332 -515.88983 0 1371900 -515.88983 -515.88983 0.15785874 0.19042556 0.25915738 0.023993299 -515.88983 0 1372000 -515.88983 -515.88983 -0.046706797 -0.044194509 -0.010213984 -0.085711898 -515.88983 0 1372100 -515.88983 -515.88983 -0.0010453105 -7.6880735e-05 -0.002854648 -0.00020440274 -515.88983 0 1372200 -515.88983 -515.88983 -5.2318913e-06 -2.725057e-06 -1.4019175e-05 1.048558e-06 -515.88983 0 1372300 -515.88983 -515.88983 -2.7694901e-07 -3.4634846e-07 -2.1401564e-07 -2.7048294e-07 -515.88983 0 1372322 -515.88983 -515.88983 -1.294119e-09 3.3420615e-08 4.900223e-08 -8.6305202e-08 -515.88983 0 Loop time of 0.874342 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88358357 -515.889832919 -515.889832919 Force two-norm initial, final = 1.11893 8.97169e-11 Force max component initial, final = 1.0019 6.81907e-11 Final line search alpha, max atom move = 1 6.81907e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69398 | 0.69398 | 0.69398 | 0.0 | 79.37 Neigh | 0.078992 | 0.078992 | 0.078992 | 0.0 | 9.03 Comm | 0.028387 | 0.028387 | 0.028387 | 0.0 | 3.25 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.09 Other | | 0.07204 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 178 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 : 1372322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372322 -515.75714 -515.75714 564.95972 196.53909 -179.87467 1678.2147 -515.75714 0 1372400 -515.76667 -515.76667 -95.064802 -226.09916 -77.65815 18.562907 -515.76667 0 1372500 -515.76684 -515.76684 0.25993019 0.83440585 3.6061203 -3.6607356 -515.76684 0 1372600 -515.76684 -515.76684 -0.82903269 -1.1141728 -0.39235704 -0.98056821 -515.76684 0 1372700 -515.76684 -515.76684 -0.038141806 -0.07260087 -0.060133838 0.018309288 -515.76684 0 1372800 -515.76684 -515.76684 -9.3123304e-05 -0.00014853133 0.00010087535 -0.00023171393 -515.76684 0 1372900 -515.76684 -515.76684 -6.1037326e-05 -4.3241935e-06 -5.9815472e-05 -0.00011897231 -515.76684 0 1373000 -515.76684 -515.76684 -6.448351e-08 -1.4009372e-07 -1.3448372e-07 8.1126913e-08 -515.76684 0 1373065 -515.76684 -515.76684 -1.4530373e-08 1.2051336e-08 -3.1994103e-08 -2.3648353e-08 -515.76684 0 Loop time of 0.800022 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757139226 -515.766839634 -515.766839634 Force two-norm initial, final = 1.43138 3.55431e-11 Force max component initial, final = 1.32656 2.53013e-11 Final line search alpha, max atom move = 1 2.53013e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67188 | 0.67188 | 0.67188 | 0.0 | 83.98 Neigh | 0.034881 | 0.034881 | 0.034881 | 0.0 | 4.36 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 2.94 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.10 Other | | 0.06882 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1373065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373065 -515.62147 -515.62147 672.54002 136.62815 -79.836451 1960.8284 -515.62147 0 1373100 -515.63305 -515.63305 -127.43975 -98.245742 -241.83409 -42.23942 -515.63305 0 1373200 -515.6339 -515.6339 7.9288557 8.5093068 1.1214526 14.155808 -515.6339 0 1373300 -515.6339 -515.6339 -1.9737151 -9.7864709 0.59318365 3.2721419 -515.6339 0 1373400 -515.6339 -515.6339 -0.017013222 0.1084329 0.068509777 -0.22798235 -515.6339 0 1373500 -515.6339 -515.6339 -0.0034270532 -7.177886e-05 -0.00091766987 -0.0092917108 -515.6339 0 1373600 -515.6339 -515.6339 -1.4656158e-05 9.5131193e-05 -0.00015904126 1.9941595e-05 -515.6339 0 1373653 -515.6339 -515.6339 1.8426192e-06 -7.5408281e-06 8.6232284e-06 4.4454574e-06 -515.6339 0 Loop time of 0.614812 on 1 procs for 588 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.621466451 -515.633901658 -515.633901658 Force two-norm initial, final = 1.65289 1.39268e-08 Force max component initial, final = 1.55055 6.82216e-09 Final line search alpha, max atom move = 1 6.82216e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50803 | 0.50803 | 0.50803 | 0.0 | 82.63 Neigh | 0.036103 | 0.036103 | 0.036103 | 0.0 | 5.87 Comm | 0.018449 | 0.018449 | 0.018449 | 0.0 | 3.00 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.09 Other | | 0.05151 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1373653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373653 -515.48873 -515.48873 690.29208 40.397771 -29.547231 2060.0257 -515.48873 0 1373700 -515.50138 -515.50138 -5.7617059 9.5077817 -84.584903 57.792003 -515.50138 0 1373800 -515.50188 -515.50188 -0.84851802 -3.0616085 7.951244 -7.4351896 -515.50188 0 1373900 -515.50188 -515.50188 -0.52408441 0.3534513 -3.6149991 1.6892946 -515.50188 0 1374000 -515.50188 -515.50188 -0.42171728 0.045835302 -1.0762986 -0.23468852 -515.50188 0 1374100 -515.50188 -515.50188 0.0093560273 -0.017837356 0.056158908 -0.01025347 -515.50188 0 1374200 -515.50188 -515.50188 0.00039122225 0.00036789491 0.00025086201 0.00055490982 -515.50188 0 1374267 -515.50188 -515.50188 -0.00025700993 -2.6952829e-06 -0.00014481053 -0.00062352396 -515.50188 0 Loop time of 0.642972 on 1 procs for 614 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.488732272 -515.501878472 -515.501878472 Force two-norm initial, final = 1.72788 5.07713e-07 Force max component initial, final = 1.62975 4.93236e-07 Final line search alpha, max atom move = 1 4.93236e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53756 | 0.53756 | 0.53756 | 0.0 | 83.60 Neigh | 0.03174 | 0.03174 | 0.03174 | 0.0 | 4.94 Comm | 0.018988 | 0.018988 | 0.018988 | 0.0 | 2.95 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.05391 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374267 -515.36467 -515.36467 661.78171 -41.151315 1.7692179 2024.7272 -515.36467 0 1374300 -515.37604 -515.37604 -53.504787 -57.962122 -69.679973 -32.872266 -515.37604 0 1374400 -515.377 -515.377 -9.1292076 -21.803778 -2.2260804 -3.3577639 -515.377 0 1374500 -515.37701 -515.37701 2.4680321 0.49433056 6.4086602 0.50110574 -515.37701 0 1374600 -515.37701 -515.37701 0.072471421 -1.0989455 0.74749399 0.56886573 -515.37701 0 1374700 -515.37701 -515.37701 -0.00064367531 -0.00091915405 -0.0010685311 5.6659243e-05 -515.37701 0 1374722 -515.37701 -515.37701 -0.00030006658 -0.00013569491 -0.00020321886 -0.00056128599 -515.37701 0 Loop time of 0.47591 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.364667047 -515.37700947 -515.37700947 Force two-norm initial, final = 1.69531 5.87193e-07 Force max component initial, final = 1.60261 4.44224e-07 Final line search alpha, max atom move = 1 4.44224e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38032 | 0.38032 | 0.38032 | 0.0 | 79.91 Neigh | 0.042613 | 0.042613 | 0.042613 | 0.0 | 8.95 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 3.13 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.09 Other | | 0.03757 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1374722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374722 -515.2518 -515.2518 581.14857 -142.01973 5.4767523 1879.9887 -515.2518 0 1374800 -515.26218 -515.26218 91.623953 375.70311 -2.6313848 -98.199864 -515.26218 0 1374900 -515.2623 -515.2623 2.3610131 5.2565984 -1.8001436 3.6265844 -515.2623 0 1375000 -515.2623 -515.2623 1.742 3.197168 -3.3770864 5.4059185 -515.2623 0 1375100 -515.2623 -515.2623 0.056023208 0.0076493573 0.043042448 0.11737782 -515.2623 0 1375200 -515.2623 -515.2623 -0.013825655 -0.030687416 -0.0023212408 -0.0084683078 -515.2623 0 1375300 -515.2623 -515.2623 -9.3993853e-05 -0.00014073458 -0.00021729465 7.6047669e-05 -515.2623 0 1375400 -515.2623 -515.2623 -6.7211494e-06 1.464457e-05 -4.3228518e-06 -3.0485167e-05 -515.2623 0 1375500 -515.2623 -515.2623 -1.3622647e-09 1.2320675e-08 2.6647797e-08 -4.3055266e-08 -515.2623 0 1375503 -515.2623 -515.2623 -6.6211996e-08 2.3603744e-10 -1.2149866e-07 -7.7373365e-08 -515.2623 0 Loop time of 0.75369 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.251797806 -515.262303785 -515.262303785 Force two-norm initial, final = 1.57604 1.18949e-10 Force max component initial, final = 1.48877 9.62532e-11 Final line search alpha, max atom move = 1 9.62532e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63383 | 0.63383 | 0.63383 | 0.0 | 84.10 Neigh | 0.035419 | 0.035419 | 0.035419 | 0.0 | 4.70 Comm | 0.02273 | 0.02273 | 0.02273 | 0.0 | 3.02 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.09 Other | | 0.06089 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1375503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375503 -515.15169 -515.15169 537.79277 -135.55522 38.602984 1710.3305 -515.15169 0 1375600 -515.16029 -515.16029 -8.0336445 -7.088216 -19.689911 2.6771931 -515.16029 0 1375700 -515.16033 -515.16033 2.6163536 -1.0341318 3.3324412 5.5507515 -515.16033 0 1375800 -515.16033 -515.16033 0.77959285 2.0993803 1.0257116 -0.7863133 -515.16033 0 1375900 -515.16034 -515.16034 0.26765555 0.13795984 -0.031207766 0.69621458 -515.16034 0 1376000 -515.16034 -515.16034 -0.035127753 -0.015721636 -0.0096317469 -0.080029875 -515.16034 0 1376002 -515.16034 -515.16034 -0.10748433 -0.18567529 -0.10918116 -0.027596527 -515.16034 0 Loop time of 0.509135 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.151693264 -515.160335569 -515.160335569 Force two-norm initial, final = 1.43315 0.000173587 Force max component initial, final = 1.35502 0.000147182 Final line search alpha, max atom move = 1 0.000147182 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41567 | 0.41567 | 0.41567 | 0.0 | 81.64 Neigh | 0.035861 | 0.035861 | 0.035861 | 0.0 | 7.04 Comm | 0.016018 | 0.016018 | 0.016018 | 0.0 | 3.15 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.04102 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376002 -515.0662 -515.0662 486.59402 -108.9491 65.470645 1503.2605 -515.0662 0 1376100 -515.07283 -515.07283 -14.152917 17.048332 -33.269357 -26.237728 -515.07283 0 1376200 -515.07289 -515.07289 4.8554786 5.3480918 3.2630655 5.9552785 -515.07289 0 1376300 -515.07289 -515.07289 1.2272231 3.7993072 0.59415889 -0.71179672 -515.07289 0 1376400 -515.07289 -515.07289 -0.052604187 0.07858709 -0.055249814 -0.18114984 -515.07289 0 1376500 -515.07289 -515.07289 0.053366696 0.097215624 0.02031916 0.042565303 -515.07289 0 1376600 -515.07289 -515.07289 3.559156e-05 -0.00037126847 0.00051924971 -4.1206557e-05 -515.07289 0 1376700 -515.07289 -515.07289 8.750344e-06 9.835303e-06 6.2477821e-06 1.0167947e-05 -515.07289 0 1376800 -515.07289 -515.07289 -1.1281219e-07 -1.133948e-07 -8.082533e-08 -1.4421643e-07 -515.07289 0 1376839 -515.07289 -515.07289 2.3099396e-08 1.2822046e-08 2.6632576e-08 2.9843567e-08 -515.07289 0 Loop time of 0.810926 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.066201895 -515.072893546 -515.072893546 Force two-norm initial, final = 1.25895 4.24915e-11 Force max component initial, final = 1.19147 2.36528e-11 Final line search alpha, max atom move = 1 2.36528e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68025 | 0.68025 | 0.68025 | 0.0 | 83.89 Neigh | 0.039749 | 0.039749 | 0.039749 | 0.0 | 4.90 Comm | 0.023564 | 0.023564 | 0.023564 | 0.0 | 2.91 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.09 Other | | 0.06646 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1376839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376839 -514.99595 -514.99595 419.11134 -70.681742 59.851596 1268.1642 -514.99595 0 1376900 -515.00064 -515.00064 -4.6894706 -1.319573 -8.7090592 -4.0397796 -515.00064 0 1377000 -515.00072 -515.00072 -0.83974856 4.5950837 -4.8105853 -2.3037441 -515.00072 0 1377100 -515.00072 -515.00072 -0.020343272 -0.51271285 0.75496995 -0.30328692 -515.00072 0 1377200 -515.00072 -515.00072 -0.031190067 0.006605743 0.039548899 -0.13972484 -515.00072 0 1377300 -515.00072 -515.00072 0.012035747 0.017060954 0.0043872128 0.014659073 -515.00072 0 1377400 -515.00072 -515.00072 0.01434529 0.02617951 -0.0051935191 0.02204988 -515.00072 0 1377407 -515.00072 -515.00072 -0.0031993133 -0.0027962126 -0.003332226 -0.0034695013 -515.00072 0 Loop time of 0.572611 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.995949922 -515.000721158 -515.000721158 Force two-norm initial, final = 1.06067 5.79803e-06 Force max component initial, final = 1.00553 2.7509e-06 Final line search alpha, max atom move = 1 2.7509e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47976 | 0.47976 | 0.47976 | 0.0 | 83.78 Neigh | 0.026882 | 0.026882 | 0.026882 | 0.0 | 4.69 Comm | 0.017151 | 0.017151 | 0.017151 | 0.0 | 3.00 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.09 Other | | 0.04815 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 63 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 : 1377407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377407 -514.94035 -514.94035 343.63784 -24.885865 33.320204 1022.4792 -514.94035 0 1377500 -514.94348 -514.94348 -2.4308097 3.2425929 -14.495531 3.960509 -514.94348 0 1377600 -514.94349 -514.94349 -1.0601211 -2.3852579 -5.1990646 4.4039591 -514.94349 0 1377700 -514.94349 -514.94349 2.7750624 2.9147329 5.0933551 0.31709918 -514.94349 0 1377800 -514.94349 -514.94349 0.010161143 -1.0324597 0.53062192 0.53232125 -514.94349 0 1377900 -514.94349 -514.94349 -0.0017974056 -0.0052115724 -0.023316075 0.02313543 -514.94349 0 1378000 -514.94349 -514.94349 -0.0010286203 0.0014242907 -0.0016633608 -0.0028467909 -514.94349 0 1378100 -514.94349 -514.94349 -0.00011886886 -3.3868415e-05 -0.00024675589 -7.5982271e-05 -514.94349 0 1378165 -514.94349 -514.94349 -3.2543683e-06 -4.5748239e-06 -3.3920815e-06 -1.7961996e-06 -514.94349 0 Loop time of 0.760685 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.9403528 -514.943492813 -514.943492813 Force two-norm initial, final = 0.853494 4.77123e-09 Force max component initial, final = 0.810999 3.62973e-09 Final line search alpha, max atom move = 1 3.62973e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63583 | 0.63583 | 0.63583 | 0.0 | 83.59 Neigh | 0.037506 | 0.037506 | 0.037506 | 0.0 | 4.93 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 2.99 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.09 Other | | 0.06374 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378165 -514.89941 -514.89941 293.63432 41.595843 44.294649 795.01247 -514.89941 0 1378200 -514.90122 -514.90122 -70.176532 0.9288932 -179.71296 -31.745533 -514.90122 0 1378300 -514.90133 -514.90133 2.9247371 5.3521903 1.4109465 2.0110746 -514.90133 0 1378400 -514.90133 -514.90133 -1.8976416 -1.3505354 -4.393605 0.051215612 -514.90133 0 1378500 -514.90133 -514.90133 -0.15513553 0.030452532 -0.14899322 -0.34686591 -514.90133 0 1378600 -514.90133 -514.90133 0.011005623 0.0080642983 0.011390518 0.013562054 -514.90133 0 1378700 -514.90133 -514.90133 0.00013111902 7.8964968e-05 0.00018960245 0.00012478964 -514.90133 0 1378775 -514.90133 -514.90133 -1.5097502e-05 -2.2723273e-05 -1.5562758e-05 -7.0064751e-06 -514.90133 0 Loop time of 0.756358 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.899407283 -514.90133308 -514.90133308 Force two-norm initial, final = 0.664616 2.26074e-08 Force max component initial, final = 0.630759 1.80328e-08 Final line search alpha, max atom move = 1 1.80328e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66247 | 0.66247 | 0.66247 | 0.0 | 87.59 Neigh | 0.022837 | 0.022837 | 0.022837 | 0.0 | 3.02 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 2.38 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.08 Other | | 0.05223 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1378775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378775 -514.87346 -514.87346 251.36612 122.97835 55.421609 575.69839 -514.87346 0 1378800 -514.87439 -514.87439 -8.2165023 -20.254395 -1.6495088 -2.7456034 -514.87439 0 1378900 -514.87449 -514.87449 4.8379058 0.13347354 5.7588104 8.6214336 -514.87449 0 1379000 -514.87449 -514.87449 -0.37892074 -0.46903481 -0.063015825 -0.60471158 -514.87449 0 1379100 -514.87449 -514.87449 -0.072922352 -0.082284679 0.03407835 -0.17056073 -514.87449 0 1379200 -514.87449 -514.87449 1.1138282e-06 1.0080475e-05 -6.1221161e-06 -6.1687437e-07 -514.87449 0 1379300 -514.87449 -514.87449 -1.5346882e-08 -4.5309532e-08 5.7357335e-08 -5.808845e-08 -514.87449 0 1379328 -514.87449 -514.87449 1.9103624e-08 1.6483259e-08 2.2386335e-08 1.8441278e-08 -514.87449 0 Loop time of 0.567338 on 1 procs for 553 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.873461353 -514.874487694 -514.874487694 Force two-norm initial, final = 0.491529 2.98002e-11 Force max component initial, final = 0.456867 1.7769e-11 Final line search alpha, max atom move = 1 1.7769e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47781 | 0.47781 | 0.47781 | 0.0 | 84.22 Neigh | 0.023864 | 0.023864 | 0.023864 | 0.0 | 4.21 Comm | 0.016643 | 0.016643 | 0.016643 | 0.0 | 2.93 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.04835 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1379328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379328 -514.86083 -514.86083 83.69593 -27.109077 7.7837487 270.41312 -514.86083 0 1379400 -514.86106 -514.86106 0.99325364 0.77579442 0.16293359 2.0410329 -514.86106 0 1379500 -514.86106 -514.86106 0.020407728 0.13194655 0.18295839 -0.25368176 -514.86106 0 1379600 -514.86106 -514.86106 0.0009649373 -0.0039672945 0.024069684 -0.017207578 -514.86106 0 1379638 -514.86106 -514.86106 0.00069153457 0.014523402 -0.0034435318 -0.0090052669 -514.86106 0 Loop time of 0.327472 on 1 procs for 310 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.860833769 -514.861064257 -514.861064257 Force two-norm initial, final = 0.226653 1.40777e-05 Force max component initial, final = 0.21464 1.15289e-05 Final line search alpha, max atom move = 1 1.15289e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27682 | 0.27682 | 0.27682 | 0.0 | 84.53 Neigh | 0.011941 | 0.011941 | 0.011941 | 0.0 | 3.65 Comm | 0.0097768 | 0.0097768 | 0.0097768 | 0.0 | 2.99 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.12 Other | | 0.0285 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1379638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379638 -514.85865 -514.85865 12.8588 2.0684662 -9.7269996 46.234933 -514.85865 0 1379700 -514.85866 -514.85866 1.1086475 1.7653163 0.34184979 1.2187764 -514.85866 0 1379800 -514.85866 -514.85866 0.027966338 0.029079167 0.056704002 -0.0018841555 -514.85866 0 1379900 -514.85866 -514.85866 0.00064438826 0.0018665937 0.00059744318 -0.00053087213 -514.85866 0 1380000 -514.85866 -514.85866 5.3632513e-06 5.6253324e-05 5.553015e-05 -9.569372e-05 -514.85866 0 1380100 -514.85866 -514.85866 1.6891435e-08 3.1089826e-08 -1.7659688e-08 3.7244166e-08 -514.85866 0 1380194 -514.85866 -514.85866 4.2435693e-09 4.3425908e-09 5.2728034e-09 3.1153136e-09 -514.85866 0 Loop time of 0.546948 on 1 procs for 556 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.858652118 -514.858659028 -514.858659028 Force two-norm initial, final = 0.0393897 6.86214e-12 Force max component initial, final = 0.0367016 4.18566e-12 Final line search alpha, max atom move = 1 4.18566e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47802 | 0.47802 | 0.47802 | 0.0 | 87.40 Neigh | 0.0038939 | 0.0038939 | 0.0038939 | 0.0 | 0.71 Comm | 0.015646 | 0.015646 | 0.015646 | 0.0 | 2.86 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.10 Other | | 0.04876 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1380194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380194 -514.86716 -514.86716 -45.98798 36.260036 -9.4898338 -164.73414 -514.86716 0 1380200 -514.86722 -514.86722 7.6700798 24.406049 -11.05252 9.6567094 -514.86722 0 1380300 -514.86725 -514.86725 2.5517742 3.5646548 1.7505593 2.3401086 -514.86725 0 1380400 -514.86725 -514.86725 0.3111949 0.7422125 0.40182463 -0.21045242 -514.86725 0 1380500 -514.86725 -514.86725 0.04599034 0.015075801 0.025901308 0.096993911 -514.86725 0 1380600 -514.86725 -514.86725 -0.00023156807 -0.00051181416 -0.00013423688 -4.8653156e-05 -514.86725 0 1380700 -514.86725 -514.86725 8.3830862e-06 1.6979454e-05 1.4043512e-05 -5.8737068e-06 -514.86725 0 1380800 -514.86725 -514.86725 -4.5917303e-08 -7.2293715e-08 2.1683237e-08 -8.7141432e-08 -514.86725 0 1380827 -514.86725 -514.86725 -1.0706739e-09 -6.2203939e-08 4.6434693e-08 1.2557224e-08 -514.86725 0 Loop time of 0.628453 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.867157727 -514.86724648 -514.86724648 Force two-norm initial, final = 0.140629 7.40723e-11 Force max component initial, final = 0.130769 4.93756e-11 Final line search alpha, max atom move = 1 4.93756e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54472 | 0.54472 | 0.54472 | 0.0 | 86.68 Neigh | 0.0095959 | 0.0095959 | 0.0095959 | 0.0 | 1.53 Comm | 0.017699 | 0.017699 | 0.017699 | 0.0 | 2.82 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.10 Other | | 0.05566 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1380827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380827 -514.88713 -514.88713 -177.93592 -44.318724 -63.326628 -426.1624 -514.88713 0 1380900 -514.88773 -514.88773 -4.2877296 3.0167341 -6.0349986 -9.8449244 -514.88773 0 1381000 -514.88774 -514.88774 -0.11531819 -1.2246882 2.5681683 -1.6894347 -514.88774 0 1381100 -514.88774 -514.88774 -0.053958892 -0.48116469 1.2908922 -0.9716042 -514.88774 0 1381200 -514.88774 -514.88774 0.09566262 0.10295068 0.097498743 0.086538438 -514.88774 0 1381300 -514.88774 -514.88774 0.0020424979 -0.004508497 0.014575193 -0.0039392024 -514.88774 0 1381338 -514.88774 -514.88774 0.00062933217 0.00025605377 0.00063953518 0.00099240755 -514.88774 0 Loop time of 0.535257 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.887133322 -514.887736405 -514.887736405 Force two-norm initial, final = 0.36058 1.19939e-06 Force max component initial, final = 0.33828 7.87736e-07 Final line search alpha, max atom move = 1 7.87736e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45556 | 0.45556 | 0.45556 | 0.0 | 85.11 Neigh | 0.01574 | 0.01574 | 0.01574 | 0.0 | 2.94 Comm | 0.015659 | 0.015659 | 0.015659 | 0.0 | 2.93 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.10 Other | | 0.04766 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1381338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381338 -514.92192 -514.92192 -261.78067 -63.678924 -69.343546 -652.31953 -514.92192 0 1381400 -514.92331 -514.92331 48.201865 61.995017 41.829161 40.781418 -514.92331 0 1381500 -514.92336 -514.92336 -0.64033183 -0.13667936 -0.37937108 -1.404945 -514.92336 0 1381600 -514.92336 -514.92336 -1.3332165 -0.51960761 -0.54409106 -2.9359507 -514.92336 0 1381700 -514.92336 -514.92336 -0.038946866 -0.02602054 0.047738244 -0.1385583 -514.92336 0 1381800 -514.92336 -514.92336 0.090951943 0.0040908797 0.10626106 0.16250389 -514.92336 0 1381900 -514.92336 -514.92336 -0.49301863 -0.50257337 -0.4524979 -0.52398463 -514.92336 0 1381991 -514.92336 -514.92336 0.0062511011 -0.031975999 0.077845204 -0.027115902 -514.92336 0 Loop time of 0.689067 on 1 procs for 653 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.92192262 -514.923355692 -514.923355692 Force two-norm initial, final = 0.549283 7.0688e-05 Force max component initial, final = 0.517721 6.17699e-05 Final line search alpha, max atom move = 1 6.17699e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56693 | 0.56693 | 0.56693 | 0.0 | 82.28 Neigh | 0.040337 | 0.040337 | 0.040337 | 0.0 | 5.85 Comm | 0.021553 | 0.021553 | 0.021553 | 0.0 | 3.13 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.09 Other | | 0.05947 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381991 -514.97181 -514.97181 -297.41641 6.4033355 -58.466361 -840.1862 -514.97181 0 1382000 -514.97372 -514.97372 296.8787 591.09587 162.48581 137.05441 -514.97372 0 1382100 -514.97423 -514.97423 -4.4799631 -3.4352393 -15.521258 5.5166082 -514.97423 0 1382200 -514.97423 -514.97423 -0.46986484 1.723483 -2.1828432 -0.95023439 -514.97423 0 1382300 -514.97423 -514.97423 -0.081466264 -0.0016556552 0.29984665 -0.54258978 -514.97423 0 1382400 -514.97423 -514.97423 -0.036716919 0.1154264 0.10383281 -0.32940998 -514.97423 0 1382410 -514.97423 -514.97423 0.023361294 0.044886098 0.017176012 0.0080217709 -514.97423 0 Loop time of 0.4331 on 1 procs for 419 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.971812424 -514.974234032 -514.974234032 Force two-norm initial, final = 0.702999 8.36302e-05 Force max component initial, final = 0.666674 3.56062e-05 Final line search alpha, max atom move = 1 3.56062e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35037 | 0.35037 | 0.35037 | 0.0 | 80.90 Neigh | 0.032518 | 0.032518 | 0.032518 | 0.0 | 7.51 Comm | 0.01368 | 0.01368 | 0.01368 | 0.0 | 3.16 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.09 Other | | 0.03606 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382410 -515.03651 -515.03651 -336.44674 62.399471 -47.638303 -1024.1014 -515.03651 0 1382500 -515.04014 -515.04014 -4.6405227 -17.956648 1.7581337 2.2769465 -515.04014 0 1382600 -515.04018 -515.04018 5.3686674 -1.9610182 7.368905 10.698115 -515.04018 0 1382700 -515.04018 -515.04018 3.9518492 -0.44620449 9.2757705 3.0259817 -515.04018 0 1382800 -515.04018 -515.04018 -0.064969053 -0.22064927 -0.054640065 0.080382174 -515.04018 0 1382900 -515.04018 -515.04018 -0.20483536 -0.55005966 0.15491481 -0.21936123 -515.04018 0 1382966 -515.04018 -515.04018 -0.096137358 -0.18967309 -0.064692358 -0.034046624 -515.04018 0 Loop time of 0.573993 on 1 procs for 556 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.036507892 -515.040176482 -515.040176482 Force two-norm initial, final = 0.857852 0.000164672 Force max component initial, final = 0.812393 0.000150409 Final line search alpha, max atom move = 1 0.000150409 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47955 | 0.47955 | 0.47955 | 0.0 | 83.55 Neigh | 0.027706 | 0.027706 | 0.027706 | 0.0 | 4.83 Comm | 0.017171 | 0.017171 | 0.017171 | 0.0 | 2.99 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.09 Other | | 0.04894 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1382966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382966 -515.11599 -515.11599 -425.96041 85.464698 -99.35542 -1263.9905 -515.11599 0 1383000 -515.12102 -515.12102 100.18872 -22.167788 53.681566 269.05238 -515.12102 0 1383100 -515.12138 -515.12138 2.5417149 2.9382758 2.4922021 2.1946668 -515.12138 0 1383200 -515.12138 -515.12138 1.4069649 1.957348 2.0648242 0.1987224 -515.12138 0 1383300 -515.12138 -515.12138 0.43993196 0.90258335 -0.46793517 0.88514769 -515.12138 0 1383400 -515.12138 -515.12138 0.30109011 1.1489447 0.12386859 -0.36954298 -515.12138 0 1383500 -515.12138 -515.12138 0.052493472 0.1635295 -0.071414067 0.065364987 -515.12138 0 1383600 -515.12138 -515.12138 0.11828422 -0.14191687 -0.12425467 0.6210242 -515.12138 0 1383700 -515.12138 -515.12138 -0.032716036 0.274006 -0.19241471 -0.17973939 -515.12138 0 1383800 -515.12138 -515.12138 -0.045088138 -0.056798222 -0.015180485 -0.063285707 -515.12138 0 1383830 -515.12138 -515.12138 -0.00034118468 -0.0024628151 -1.2162073e-05 0.0014514231 -515.12138 0 Loop time of 0.89139 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.115993565 -515.121384745 -515.121384745 Force two-norm initial, final = 1.05912 2.64554e-06 Force max component initial, final = 1.00238 1.95219e-06 Final line search alpha, max atom move = 1 1.95219e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75644 | 0.75644 | 0.75644 | 0.0 | 84.86 Neigh | 0.030515 | 0.030515 | 0.030515 | 0.0 | 3.42 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 2.93 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.09 Other | | 0.07731 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383830 -515.21039 -515.21039 -498.15024 97.873799 -76.330656 -1515.9939 -515.21039 0 1383900 -515.21756 -515.21756 -43.486858 6.7308948 -56.300656 -80.890812 -515.21756 0 1384000 -515.2177 -515.2177 -1.4323882 -5.3053402 3.2861554 -2.2779799 -515.2177 0 1384100 -515.2177 -515.2177 3.470068 5.0890689 0.54913715 4.7719979 -515.2177 0 1384200 -515.2177 -515.2177 2.3162804 1.172509 2.6240608 3.1522713 -515.2177 0 1384300 -515.2177 -515.2177 0.012462774 0.093563144 -0.083037644 0.026862822 -515.2177 0 1384379 -515.2177 -515.2177 -0.018322685 -0.0068961822 -0.0084107451 -0.039661129 -515.2177 0 Loop time of 0.563364 on 1 procs for 549 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.210389614 -515.217699637 -515.217699637 Force two-norm initial, final = 1.26378 3.45832e-05 Force max component initial, final = 1.20178 3.14425e-05 Final line search alpha, max atom move = 1 3.14425e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46383 | 0.46383 | 0.46383 | 0.0 | 82.33 Neigh | 0.035117 | 0.035117 | 0.035117 | 0.0 | 6.23 Comm | 0.017178 | 0.017178 | 0.017178 | 0.0 | 3.05 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.09 Other | | 0.04662 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384379 -515.31829 -515.31829 -564.03032 92.134402 -49.15696 -1735.0684 -515.31829 0 1384400 -515.32664 -515.32664 -42.915708 -16.459118 -135.7537 23.465694 -515.32664 0 1384500 -515.32764 -515.32764 26.704965 55.105082 -19.011287 44.021101 -515.32764 0 1384600 -515.32768 -515.32768 -4.7450706 -7.6960195 -8.9651164 2.4259242 -515.32768 0 1384700 -515.32769 -515.32769 -3.267815 0.10567808 -12.536813 2.6276899 -515.32769 0 1384800 -515.32769 -515.32769 -2.063802 -1.7490351 -3.8756553 -0.56671558 -515.32769 0 1384900 -515.32769 -515.32769 -0.49560011 -0.82320139 -0.68043012 0.016831182 -515.32769 0 1385000 -515.32769 -515.32769 -0.28516983 -0.55580961 -0.62364809 0.3239482 -515.32769 0 1385100 -515.32769 -515.32769 -0.0019183825 -0.015748096 -0.01352703 0.023519978 -515.32769 0 1385200 -515.32769 -515.32769 -0.007413981 -0.056752672 -0.014159299 0.048670028 -515.32769 0 1385204 -515.32769 -515.32769 -0.018901194 -0.020358347 -0.026631478 -0.0097137574 -515.32769 0 Loop time of 0.879114 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.318294146 -515.32768875 -515.32768875 Force two-norm initial, final = 1.44161 2.86115e-05 Force max component initial, final = 1.37489 2.10949e-05 Final line search alpha, max atom move = 1 2.10949e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71909 | 0.71909 | 0.71909 | 0.0 | 81.80 Neigh | 0.060961 | 0.060961 | 0.060961 | 0.0 | 6.93 Comm | 0.026655 | 0.026655 | 0.026655 | 0.0 | 3.03 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.09 Other | | 0.07143 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385204 -515.43856 -515.43856 -673.59926 37.092236 -15.95138 -2041.9386 -515.43856 0 1385300 -515.45109 -515.45109 4.4243735 -6.5384677 -0.47300191 20.28459 -515.45109 0 1385400 -515.45125 -515.45125 2.6868559 9.594882 2.3165787 -3.850893 -515.45125 0 1385500 -515.45125 -515.45125 -0.48940885 -0.40273987 -1.6337833 0.56829659 -515.45125 0 1385600 -515.45125 -515.45125 -1.3738352 -1.6479541 -0.66667677 -1.8068746 -515.45125 0 1385700 -515.45125 -515.45125 0.15486707 0.19124425 0.41469392 -0.14133697 -515.45125 0 1385800 -515.45125 -515.45125 0.038371812 0.077621728 0.44100645 -0.40351274 -515.45125 0 1385838 -515.45125 -515.45125 0.010456944 -0.036552713 0.022585863 0.045337683 -515.45125 0 Loop time of 0.671098 on 1 procs for 634 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.438557836 -515.451254066 -515.451254066 Force two-norm initial, final = 1.68549 8.65673e-05 Force max component initial, final = 1.61734 3.59145e-05 Final line search alpha, max atom move = 1 3.59145e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52196 | 0.52196 | 0.52196 | 0.0 | 77.78 Neigh | 0.073984 | 0.073984 | 0.073984 | 0.0 | 11.02 Comm | 0.022054 | 0.022054 | 0.022054 | 0.0 | 3.29 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.08 Other | | 0.05245 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 162 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 : 1385838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385838 -515.57431 -515.57431 -740.31291 -72.801207 -17.832996 -2130.3045 -515.57431 0 1385900 -515.58806 -515.58806 62.363896 -18.088102 130.05921 75.120581 -515.58806 0 1386000 -515.58836 -515.58836 -2.035067 -13.180335 -6.0196297 13.094764 -515.58836 0 1386100 -515.58836 -515.58836 -0.88111272 -0.33519387 1.0579652 -3.3661095 -515.58836 0 1386200 -515.58836 -515.58836 0.036693366 0.046294617 -0.12681594 0.19060142 -515.58836 0 1386300 -515.58836 -515.58836 -0.16525204 -0.21415451 -0.33170469 0.050103062 -515.58836 0 1386400 -515.58836 -515.58836 -0.18521974 -0.25311357 -0.31095651 0.0084108577 -515.58836 0 1386439 -515.58836 -515.58836 0.02887933 0.044513837 0.035615692 0.0065084613 -515.58836 0 Loop time of 0.605734 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.57430589 -515.588360195 -515.588360195 Force two-norm initial, final = 1.76284 9.77476e-05 Force max component initial, final = 1.68639 3.52126e-05 Final line search alpha, max atom move = 1 3.52126e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50406 | 0.50406 | 0.50406 | 0.0 | 83.21 Neigh | 0.031602 | 0.031602 | 0.031602 | 0.0 | 5.22 Comm | 0.018281 | 0.018281 | 0.018281 | 0.0 | 3.02 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.05109 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1386439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386439 -515.71878 -515.71878 -762.69658 -171.5207 0.83914895 -2117.4082 -515.71878 0 1386500 -515.73265 -515.73265 -76.750971 -19.459908 -131.47983 -79.313171 -515.73265 0 1386600 -515.73295 -515.73295 -4.7210641 1.7684812 -13.735688 -2.1959851 -515.73295 0 1386700 -515.73296 -515.73296 0.60794516 -0.82538522 2.6642475 -0.015026781 -515.73296 0 1386800 -515.73296 -515.73296 -0.18580962 -0.58751639 0.20056795 -0.17048041 -515.73296 0 1386900 -515.73296 -515.73296 3.4588737e-05 -0.009574482 0.021414324 -0.011736076 -515.73296 0 1387000 -515.73296 -515.73296 1.5665499e-05 2.2892551e-06 -1.7049521e-05 6.1756764e-05 -515.73296 0 1387100 -515.73296 -515.73296 -9.227959e-07 3.6402949e-06 -4.3787032e-06 -2.0299794e-06 -515.73296 0 1387184 -515.73296 -515.73296 -5.70745e-07 -9.3210997e-07 -2.4921695e-07 -5.3090809e-07 -515.73296 0 Loop time of 0.779853 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.718783948 -515.732958824 -515.732958824 Force two-norm initial, final = 1.76001 8.93327e-10 Force max component initial, final = 1.67522 7.36946e-10 Final line search alpha, max atom move = 1 7.36946e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62249 | 0.62249 | 0.62249 | 0.0 | 79.82 Neigh | 0.067566 | 0.067566 | 0.067566 | 0.0 | 8.66 Comm | 0.02499 | 0.02499 | 0.02499 | 0.0 | 3.20 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.09 Other | | 0.06395 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 147 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 : 1387184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387184 -515.86283 -515.86283 -695.21886 -213.94912 87.378428 -1959.0859 -515.86283 0 1387200 -515.87348 -515.87348 -88.775042 -128.03771 -177.80197 39.51455 -515.87348 0 1387300 -515.87508 -515.87508 -27.436606 -14.268857 -38.369184 -29.671777 -515.87508 0 1387400 -515.87509 -515.87509 -4.2316407 -7.9184274 -7.6129151 2.8364204 -515.87509 0 1387500 -515.87509 -515.87509 -0.12022243 -1.100205 -2.8585672 3.5981049 -515.87509 0 1387600 -515.87509 -515.87509 0.11239977 0.068662059 0.019156153 0.24938109 -515.87509 0 1387700 -515.87509 -515.87509 0.034654068 0.034375136 0.05847846 0.011108607 -515.87509 0 1387800 -515.87509 -515.87509 0.0090941959 0.017763199 0.0028508077 0.0066685813 -515.87509 0 1387824 -515.87509 -515.87509 -0.00051380356 -0.0006868838 0.0011329062 -0.001987433 -515.87509 0 Loop time of 0.670083 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 = -515.86283103 -515.875092431 -515.875092431 Force two-norm initial, final = 1.63666 2.62564e-06 Force max component initial, final = 1.5491 1.57177e-06 Final line search alpha, max atom move = 1 1.57177e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54063 | 0.54063 | 0.54063 | 0.0 | 80.68 Neigh | 0.051399 | 0.051399 | 0.051399 | 0.0 | 7.67 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 3.17 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.09 Other | | 0.05607 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 113 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 : 1387824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387824 -515.99176 -515.99176 -583.52559 -281.9377 193.99868 -1662.6377 -515.99176 0 1387900 -516.0004 -516.0004 54.323062 2.5982859 -12.177404 172.5483 -516.0004 0 1388000 -516.00065 -516.00065 -0.6606331 8.8407503 5.7515286 -16.574178 -516.00065 0 1388100 -516.00065 -516.00065 0.73858077 1.4580297 0.5939962 0.16371639 -516.00065 0 1388200 -516.00065 -516.00065 -0.0051522188 -0.036307656 -0.041552938 0.062403938 -516.00065 0 1388242 -516.00065 -516.00065 0.0075541336 0.056315215 0.0011776716 -0.034830486 -516.00065 0 Loop time of 0.45089 on 1 procs for 418 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.991763499 -516.000651869 -516.000651869 Force two-norm initial, final = 1.40864 6.851e-05 Force max component initial, final = 1.31406 4.44895e-05 Final line search alpha, max atom move = 1 4.44895e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35869 | 0.35869 | 0.35869 | 0.0 | 79.55 Neigh | 0.040067 | 0.040067 | 0.040067 | 0.0 | 8.89 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 3.20 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.03721 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1388242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388242 -516.09116 -516.09116 -433.93386 -371.5661 306.79928 -1237.0348 -516.09116 0 1388300 -516.09593 -516.09593 -60.565855 52.535197 -128.42025 -105.81251 -516.09593 0 1388400 -516.0961 -516.0961 1.1498564 1.8235348 0.27925411 1.3467802 -516.0961 0 1388500 -516.0961 -516.0961 0.041097681 0.39764367 0.10847732 -0.38282794 -516.0961 0 1388600 -516.0961 -516.0961 -0.06607903 -0.10160396 -0.095011119 -0.0016220124 -516.0961 0 1388700 -516.0961 -516.0961 -1.7194717e-05 0.00086647473 -0.0014150602 0.00049700131 -516.0961 0 1388800 -516.0961 -516.0961 -3.8287523e-06 -5.9162813e-06 0.00015237177 -0.00015794175 -516.0961 0 1388900 -516.0961 -516.0961 2.2212527e-08 -3.8464675e-06 -5.0241947e-06 8.9372998e-06 -516.0961 0 1388977 -516.0961 -516.0961 4.0275676e-08 -1.7979533e-07 2.0682596e-07 9.3796402e-08 -516.0961 0 Loop time of 0.712229 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.091160033 -516.096098425 -516.096098425 Force two-norm initial, final = 1.09793 2.79436e-10 Force max component initial, final = 0.977319 1.63329e-10 Final line search alpha, max atom move = 1 1.63329e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59314 | 0.59314 | 0.59314 | 0.0 | 83.28 Neigh | 0.038085 | 0.038085 | 0.038085 | 0.0 | 5.35 Comm | 0.021463 | 0.021463 | 0.021463 | 0.0 | 3.01 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.09 Other | | 0.05875 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 1388977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388977 -516.15053 -516.15053 -256.4158 -458.19811 412.28771 -723.33701 -516.15053 0 1389000 -516.15203 -516.15203 -30.132968 -226.43358 93.20837 42.826311 -516.15203 0 1389100 -516.15225 -516.15225 23.122974 22.044983 29.311353 18.012587 -516.15225 0 1389200 -516.15225 -516.15225 0.85873939 -0.18309591 0.64359292 2.1157211 -516.15225 0 1389300 -516.15225 -516.15225 -0.031044936 -0.01786047 -0.026237136 -0.049037202 -516.15225 0 1389400 -516.15225 -516.15225 3.5953296e-05 -0.00018853927 8.3407613e-05 0.00021299155 -516.15225 0 1389500 -516.15225 -516.15225 8.6796306e-06 8.2921388e-06 7.3096819e-06 1.0437071e-05 -516.15225 0 1389564 -516.15225 -516.15225 -6.037691e-08 -8.8355268e-08 -4.7040541e-08 -4.573492e-08 -516.15225 0 Loop time of 0.582644 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.150528578 -516.152254931 -516.152254931 Force two-norm initial, final = 0.774727 9.16161e-11 Force max component initial, final = 0.571321 6.97871e-11 Final line search alpha, max atom move = 1 6.97871e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48793 | 0.48793 | 0.48793 | 0.0 | 83.74 Neigh | 0.026945 | 0.026945 | 0.026945 | 0.0 | 4.62 Comm | 0.01752 | 0.01752 | 0.01752 | 0.0 | 3.01 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.09 Other | | 0.0496 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 1389564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389564 -516.16714 -516.16714 -72.64416 -515.48325 492.91053 -195.35976 -516.16714 0 1389600 -516.16736 -516.16736 1.9223105 8.6141786 4.4995168 -7.3467638 -516.16736 0 1389700 -516.16736 -516.16736 0.97081687 -0.18494584 1.1786681 1.9187284 -516.16736 0 1389800 -516.16736 -516.16736 -0.27595136 0.56461928 0.0012932771 -1.3937667 -516.16736 0 1389900 -516.16736 -516.16736 -0.24702077 -0.66370743 0.34786436 -0.42521925 -516.16736 0 1390000 -516.16736 -516.16736 0.0078098434 -0.1049069 0.044518067 0.083818366 -516.16736 0 1390100 -516.16736 -516.16736 3.0213284e-05 0.00056492447 -5.879597e-05 -0.00041548865 -516.16736 0 1390200 -516.16736 -516.16736 2.4837467e-07 -1.5616563e-06 1.0383762e-06 1.2684042e-06 -516.16736 0 1390276 -516.16736 -516.16736 -4.7959702e-08 -2.1744411e-07 -1.4355978e-10 7.3708566e-08 -516.16736 0 Loop time of 0.667704 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.167144577 -516.167363309 -516.167363309 Force two-norm initial, final = 0.586284 1.83663e-10 Force max component initial, final = 0.407088 1.71755e-10 Final line search alpha, max atom move = 1 1.71755e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58281 | 0.58281 | 0.58281 | 0.0 | 87.29 Neigh | 0.0082119 | 0.0082119 | 0.0082119 | 0.0 | 1.23 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 2.80 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.09 Other | | 0.0572 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1390276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390276 -516.14695 -516.14695 91.677062 -525.3003 534.92627 265.40522 -516.14695 0 1390300 -516.14725 -516.14725 -66.552799 -5.5624199 -69.006552 -125.08943 -516.14725 0 1390400 -516.14727 -516.14727 0.88544398 -0.020891997 0.88583308 1.7913909 -516.14727 0 1390500 -516.14727 -516.14727 0.25946261 0.84742965 -0.36513773 0.29609592 -516.14727 0 1390600 -516.14727 -516.14727 0.0046612783 -0.59247382 0.064654932 0.54180272 -516.14727 0 1390700 -516.14727 -516.14727 0.0021381953 -0.00046487967 0.0062146534 0.00066481207 -516.14727 0 1390800 -516.14727 -516.14727 -4.301731e-05 3.637688e-05 1.4787317e-05 -0.00018021613 -516.14727 0 1390900 -516.14727 -516.14727 -8.3933387e-07 -1.6902463e-06 -3.1168543e-07 -5.1606989e-07 -516.14727 0 1391000 -516.14727 -516.14727 -4.9320567e-09 4.8891189e-09 -4.0194173e-09 -1.5665872e-08 -516.14727 0 1391100 -516.14727 -516.14727 -1.9523379e-08 3.4942311e-09 -3.8202187e-08 -2.3862181e-08 -516.14727 0 1391138 -516.14727 -516.14727 -8.5617026e-09 -7.2271189e-09 -1.2502845e-08 -5.9551443e-09 -516.14727 0 Loop time of 0.795805 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 = -516.14694729 -516.147271522 -516.147271522 Force two-norm initial, final = 0.63208 1.26216e-11 Force max component initial, final = 0.422426 9.87145e-12 Final line search alpha, max atom move = 1 9.87145e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69442 | 0.69442 | 0.69442 | 0.0 | 87.26 Neigh | 0.010822 | 0.010822 | 0.010822 | 0.0 | 1.36 Comm | 0.022137 | 0.022137 | 0.022137 | 0.0 | 2.78 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.09 Other | | 0.06752 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1391138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391138 -516.16834 -516.16834 -95.632649 -16.183618 4.5257349 -275.24006 -516.16834 0 1391200 -516.16858 -516.16858 3.2076027 3.6255674 -1.8040778 7.8013185 -516.16858 0 1391300 -516.16858 -516.16858 -0.78901508 -0.84286189 -1.3437045 -0.18047884 -516.16858 0 1391400 -516.16858 -516.16858 -0.018626408 -0.0094325987 -0.010257261 -0.036189364 -516.16858 0 1391500 -516.16858 -516.16858 -0.0019103887 -0.002102209 -0.0018474956 -0.0017814615 -516.16858 0 1391536 -516.16858 -516.16858 -0.0089752145 -0.0083801956 -0.01150855 -0.0070368979 -516.16858 0 Loop time of 0.400083 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.16834315 -516.168582322 -516.168582322 Force two-norm initial, final = 0.229891 1.25593e-05 Force max component initial, final = 0.217365 9.08788e-06 Final line search alpha, max atom move = 1 9.08788e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33938 | 0.33938 | 0.33938 | 0.0 | 84.83 Neigh | 0.014353 | 0.014353 | 0.014353 | 0.0 | 3.59 Comm | 0.011763 | 0.011763 | 0.011763 | 0.0 | 2.94 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.10 Other | | 0.03413 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1391536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391536 -516.12576 -516.12576 205.4367 -496.29327 552.99019 559.61316 -516.12576 0 1391600 -516.12678 -516.12678 -5.5317748 1.7018301 -0.55455246 -17.742602 -516.12678 0 1391700 -516.1268 -516.1268 -0.00073317264 0.12603007 -0.13425513 0.0060255399 -516.1268 0 1391800 -516.1268 -516.1268 0.26706131 0.29397005 0.10686966 0.40034421 -516.1268 0 1391900 -516.1268 -516.1268 -0.013473602 -0.019613116 -0.0065545235 -0.014253168 -516.1268 0 1392000 -516.1268 -516.1268 4.5572458e-05 0.00018177544 0.00023770167 -0.00028275974 -516.1268 0 1392027 -516.1268 -516.1268 -0.00011282559 -4.0443896e-06 -0.00020194918 -0.0001324832 -516.1268 0 Loop time of 0.50393 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.125764207 -516.126797544 -516.126797544 Force two-norm initial, final = 0.749505 3.58378e-07 Force max component initial, final = 0.441919 1.59461e-07 Final line search alpha, max atom move = 1 1.59461e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42343 | 0.42343 | 0.42343 | 0.0 | 84.03 Neigh | 0.021482 | 0.021482 | 0.021482 | 0.0 | 4.26 Comm | 0.01517 | 0.01517 | 0.01517 | 0.0 | 3.01 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.09 Other | | 0.04326 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 1392027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392027 -516.06977 -516.06977 289.95445 -407.82943 515.75127 761.9415 -516.06977 0 1392100 -516.0715 -516.0715 -25.097875 -80.562162 48.335287 -43.066749 -516.0715 0 1392200 -516.07153 -516.07153 4.3693544 5.6130893 5.0964832 2.3984908 -516.07153 0 1392300 -516.07153 -516.07153 -0.32183446 -0.23503787 -0.16735976 -0.56310575 -516.07153 0 1392400 -516.07153 -516.07153 0.069002752 0.08259492 0.089225227 0.035188108 -516.07153 0 1392500 -516.07153 -516.07153 0.006150799 0.0055574761 0.0094664894 0.0034284313 -516.07153 0 1392600 -516.07153 -516.07153 2.4546028e-05 2.3218413e-05 2.2767521e-05 2.7652151e-05 -516.07153 0 1392700 -516.07153 -516.07153 6.8939685e-06 8.703811e-06 -8.1975129e-08 1.206007e-05 -516.07153 0 1392797 -516.07153 -516.07153 -4.079463e-09 -3.0464692e-08 -3.0658633e-08 4.8884936e-08 -516.07153 0 Loop time of 0.781373 on 1 procs for 770 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.069768983 -516.071532306 -516.071532306 Force two-norm initial, final = 0.819726 7.07802e-11 Force max component initial, final = 0.601764 3.86056e-11 Final line search alpha, max atom move = 1 3.86056e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66811 | 0.66811 | 0.66811 | 0.0 | 85.50 Neigh | 0.021505 | 0.021505 | 0.021505 | 0.0 | 2.75 Comm | 0.022672 | 0.022672 | 0.022672 | 0.0 | 2.90 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.06819 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1392797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392797 -516.01167 -516.01167 334.05378 -282.07831 451.8626 832.37705 -516.01167 0 1392800 -516.01197 -516.01197 340.83269 191.24673 26.238131 805.01321 -516.01197 0 1392900 -516.01368 -516.01368 1.0967352 0.35656539 -3.3221389 6.2557791 -516.01368 0 1393000 -516.01369 -516.01369 1.094825 2.3716507 0.84216393 0.070660461 -516.01369 0 1393100 -516.01369 -516.01369 0.0066269133 0.076211728 -0.51259761 0.45626662 -516.01369 0 1393200 -516.01369 -516.01369 -0.00031777629 -0.00069784426 -0.0037574159 0.0035019313 -516.01369 0 1393300 -516.01369 -516.01369 -0.00063842833 -0.0010578942 -0.00028220308 -0.00057518774 -516.01369 0 1393359 -516.01369 -516.01369 0.00010426774 5.6586487e-05 0.00014966867 0.00010654807 -516.01369 0 Loop time of 0.574294 on 1 procs for 562 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.011668024 -516.013686179 -516.013686179 Force two-norm initial, final = 0.809741 1.54844e-07 Force max component initial, final = 0.657499 1.18236e-07 Final line search alpha, max atom move = 1 1.18236e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48615 | 0.48615 | 0.48615 | 0.0 | 84.65 Neigh | 0.019619 | 0.019619 | 0.019619 | 0.0 | 3.42 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 2.98 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.10 Other | | 0.05077 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1393359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393359 -515.96006 -515.96006 348.59656 -127.39808 373.00611 800.18166 -515.96006 0 1393400 -515.9618 -515.9618 18.895569 -69.057019 10.53817 115.20555 -515.9618 0 1393500 -515.96187 -515.96187 -1.3470717 -2.1935335 -0.89240177 -0.95527998 -515.96187 0 1393600 -515.96187 -515.96187 -0.72583511 0.25440861 -1.225115 -1.206799 -515.96187 0 1393700 -515.96187 -515.96187 0.032374246 -0.028676062 0.15474609 -0.028947294 -515.96187 0 1393800 -515.96187 -515.96187 -0.005925173 -0.02127058 -0.010791142 0.014286203 -515.96187 0 1393900 -515.96187 -515.96187 0.00035485629 -0.0021506609 0.00010169246 0.0031135373 -515.96187 0 1394000 -515.96187 -515.96187 5.4723556e-05 3.8263927e-05 0.00012370196 2.2047797e-06 -515.96187 0 1394100 -515.96187 -515.96187 -5.0171975e-06 -3.6352404e-06 -6.7893348e-06 -4.6270173e-06 -515.96187 0 1394172 -515.96187 -515.96187 2.7684373e-07 2.5695536e-07 3.0131179e-07 2.7226405e-07 -515.96187 0 Loop time of 0.788841 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.960063492 -515.961869819 -515.961869819 Force two-norm initial, final = 0.733086 3.81892e-10 Force max component initial, final = 0.63219 2.38093e-10 Final line search alpha, max atom move = 1 2.38093e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67771 | 0.67771 | 0.67771 | 0.0 | 85.91 Neigh | 0.019974 | 0.019974 | 0.019974 | 0.0 | 2.53 Comm | 0.022401 | 0.022401 | 0.022401 | 0.0 | 2.84 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.10 Other | | 0.06782 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1394172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394172 -515.92106 -515.92106 346.70773 52.754316 288.61329 698.75557 -515.92106 0 1394200 -515.92229 -515.92229 -59.570469 -84.952837 15.991277 -109.74985 -515.92229 0 1394300 -515.92239 -515.92239 0.57897248 0.69763966 0.40327749 0.63600028 -515.92239 0 1394400 -515.92239 -515.92239 -1.4265916 -2.8380999 -2.0168056 0.57513056 -515.92239 0 1394500 -515.92239 -515.92239 -0.24392741 -0.73325303 -0.070553236 0.072024021 -515.92239 0 1394600 -515.92239 -515.92239 0.021167623 0.0031574815 0.046092424 0.014252962 -515.92239 0 1394700 -515.92239 -515.92239 -0.00064522254 -0.00062128191 -0.0014436626 0.0001292769 -515.92239 0 1394800 -515.92239 -515.92239 -0.0011539797 -0.0017035359 -0.00061352108 -0.0011448821 -515.92239 0 1394900 -515.92239 -515.92239 -8.264689e-07 4.6276238e-05 5.1132899e-05 -9.9888544e-05 -515.92239 0 1394939 -515.92239 -515.92239 1.2133989e-07 9.1346743e-06 -7.20563e-06 -1.5650246e-06 -515.92239 0 Loop time of 0.767046 on 1 procs for 767 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.921061611 -515.922390992 -515.922390992 Force two-norm initial, final = 0.622528 9.33019e-09 Force max component initial, final = 0.552171 7.21982e-09 Final line search alpha, max atom move = 1 7.21982e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65346 | 0.65346 | 0.65346 | 0.0 | 85.19 Neigh | 0.024825 | 0.024825 | 0.024825 | 0.0 | 3.24 Comm | 0.022065 | 0.022065 | 0.022065 | 0.0 | 2.88 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.09 Other | | 0.06583 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1394939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394939 -515.89619 -515.89619 175.8794 -109.80667 171.27775 466.16712 -515.89619 0 1395000 -515.89671 -515.89671 7.1620172 10.690612 1.5779716 9.2174679 -515.89671 0 1395100 -515.89672 -515.89672 -0.54292041 -0.26860283 -0.34982161 -1.0103368 -515.89672 0 1395200 -515.89672 -515.89672 -0.63235742 -0.89408168 -0.87308753 -0.12990304 -515.89672 0 1395300 -515.89672 -515.89672 -0.10959079 -0.13054102 -0.096006159 -0.10222518 -515.89672 0 1395400 -515.89672 -515.89672 -0.0085155231 -0.02099416 -0.0068660501 0.0023136413 -515.89672 0 1395465 -515.89672 -515.89672 -0.012488216 0.018143942 0.037860708 -0.093469299 -515.89672 0 Loop time of 0.522278 on 1 procs for 526 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89618567 -515.896723871 -515.896723871 Force two-norm initial, final = 0.415114 8.41658e-05 Force max component initial, final = 0.368451 7.38739e-05 Final line search alpha, max atom move = 1 7.38739e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44009 | 0.44009 | 0.44009 | 0.0 | 84.26 Neigh | 0.022083 | 0.022083 | 0.022083 | 0.0 | 4.23 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 2.94 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.10 Other | | 0.0441 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1395465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395465 -515.88273 -515.88273 95.462006 -62.962917 77.815904 271.53303 -515.88273 0 1395500 -515.88286 -515.88286 7.3544224 16.484886 6.3858451 -0.80746387 -515.88286 0 1395600 -515.88288 -515.88288 -0.12848241 0.031157809 0.009923424 -0.42652847 -515.88288 0 1395700 -515.88288 -515.88288 -0.022001593 -0.0027023465 -0.079211603 0.015909171 -515.88288 0 1395800 -515.88288 -515.88288 -0.0062398816 -0.0052212135 -0.009726618 -0.0037718131 -515.88288 0 1395900 -515.88288 -515.88288 -3.7877243e-06 -8.7846129e-06 2.3580236e-06 -4.9365836e-06 -515.88288 0 1395910 -515.88288 -515.88288 3.830532e-06 5.02176e-06 3.0345085e-06 3.4353276e-06 -515.88288 0 Loop time of 0.451995 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882732658 -515.882878808 -515.882878808 Force two-norm initial, final = 0.233765 6.52275e-09 Force max component initial, final = 0.214638 3.96988e-09 Final line search alpha, max atom move = 1 3.96988e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38909 | 0.38909 | 0.38909 | 0.0 | 86.08 Neigh | 0.0098386 | 0.0098386 | 0.0098386 | 0.0 | 2.18 Comm | 0.012876 | 0.012876 | 0.012876 | 0.0 | 2.85 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.09 Other | | 0.03966 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1395910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395910 -515.88135 -515.88135 38.065089 36.047832 -8.6097934 86.757228 -515.88135 0 1396000 -515.88136 -515.88136 -2.4544024 -4.3821405 -2.5038327 -0.47723408 -515.88136 0 1396100 -515.88136 -515.88136 0.1312345 0.14245718 -0.86766864 1.118915 -515.88136 0 1396200 -515.88136 -515.88136 -0.29559559 -0.47745759 0.18106647 -0.59039567 -515.88136 0 1396300 -515.88136 -515.88136 0.0014672115 0.00025792704 0.0038742355 0.00026947199 -515.88136 0 1396400 -515.88136 -515.88136 -3.320979e-06 3.1056403e-05 5.4997039e-06 -4.6519044e-05 -515.88136 0 1396500 -515.88136 -515.88136 -8.4639237e-07 -7.0881773e-07 -1.0902536e-06 -7.4010574e-07 -515.88136 0 1396587 -515.88136 -515.88136 1.9509824e-07 5.0682687e-07 1.7350063e-07 -9.5032781e-08 -515.88136 0 Loop time of 0.776279 on 1 procs for 677 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 = -515.881347384 -515.881356933 -515.881356933 Force two-norm initial, final = 0.07546 4.31939e-10 Force max component initial, final = 0.0685828 4.00658e-10 Final line search alpha, max atom move = 1 4.00658e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65723 | 0.65723 | 0.65723 | 0.0 | 84.66 Neigh | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.30 Comm | 0.030951 | 0.030951 | 0.030951 | 0.0 | 3.99 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.09 Other | | 0.08495 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1396587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396587 -515.89169 -515.89169 -15.28854 133.47291 -91.903781 -87.43475 -515.89169 0 1396600 -515.89179 -515.89179 -23.875294 -32.945596 -9.515747 -29.164541 -515.89179 0 1396700 -515.8918 -515.8918 -0.039521359 0.16183697 0.85133266 -1.1317337 -515.8918 0 1396800 -515.8918 -515.8918 -0.17396633 -0.73160455 -0.2232734 0.43297894 -515.8918 0 1396900 -515.8918 -515.8918 -0.11893802 -0.077047301 -0.1248581 -0.15490867 -515.8918 0 1396950 -515.8918 -515.8918 0.067982636 0.048132665 0.044134198 0.11168104 -515.8918 0 Loop time of 0.391042 on 1 procs for 363 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891690757 -515.89179657 -515.89179657 Force two-norm initial, final = 0.156536 0.000103339 Force max component initial, final = 0.105515 8.82889e-05 Final line search alpha, max atom move = 1 8.82889e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33556 | 0.33556 | 0.33556 | 0.0 | 85.81 Neigh | 0.0090971 | 0.0090971 | 0.0090971 | 0.0 | 2.33 Comm | 0.01108 | 0.01108 | 0.01108 | 0.0 | 2.83 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.09 Other | | 0.03486 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396950 -515.91386 -515.91386 -163.22568 -0.49399761 -192.10085 -297.08219 -515.91386 0 1397000 -515.91437 -515.91437 -1.1804388 -2.8861965 -0.31303466 -0.34208514 -515.91437 0 1397100 -515.91438 -515.91438 0.32072894 0.28445365 0.38610349 0.2916297 -515.91438 0 1397200 -515.91438 -515.91438 0.0080701646 -0.00084081641 0.011969394 0.013081917 -515.91438 0 1397300 -515.91438 -515.91438 0.0010138626 0.0041919184 -0.0083379231 0.0071875924 -515.91438 0 1397364 -515.91438 -515.91438 -0.00022741174 -0.00024331094 -0.00021785555 -0.00022106874 -515.91438 0 Loop time of 0.628655 on 1 procs for 414 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 = -515.913859429 -515.914380695 -515.914380695 Force two-norm initial, final = 0.303455 3.31976e-07 Force max component initial, final = 0.23485 1.92322e-07 Final line search alpha, max atom move = 1 1.92322e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48369 | 0.48369 | 0.48369 | 0.0 | 76.94 Neigh | 0.030335 | 0.030335 | 0.030335 | 0.0 | 4.83 Comm | 0.050642 | 0.050642 | 0.050642 | 0.0 | 8.06 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.08 Other | | 0.06342 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397364 -515.9496 -515.9496 -217.8484 45.638268 -274.38776 -424.79572 -515.9496 0 1397400 -515.95054 -515.95054 -18.167001 7.2936218 -33.794794 -27.999832 -515.95054 0 1397500 -515.95057 -515.95057 0.3480068 -1.4792303 0.042974378 2.4802763 -515.95057 0 1397600 -515.95057 -515.95057 1.0990157 2.0183449 0.78748173 0.4912204 -515.95057 0 1397700 -515.95057 -515.95057 0.25946558 0.35869497 0.10123335 0.31846842 -515.95057 0 1397800 -515.95057 -515.95057 -0.02859326 -0.085984059 0.014254434 -0.014050155 -515.95057 0 1397900 -515.95057 -515.95057 -3.6766705e-05 -3.3703556e-05 -5.523708e-05 -2.1359478e-05 -515.95057 0 1397993 -515.95057 -515.95057 -4.9469786e-06 -3.4436512e-06 -5.7611353e-06 -5.6361492e-06 -515.95057 0 Loop time of 0.705763 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.9496015 -515.950574701 -515.950574701 Force two-norm initial, final = 0.431116 7.24399e-09 Force max component initial, final = 0.335773 4.55333e-09 Final line search alpha, max atom move = 1 4.55333e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59666 | 0.59666 | 0.59666 | 0.0 | 84.54 Neigh | 0.02179 | 0.02179 | 0.02179 | 0.0 | 3.09 Comm | 0.021008 | 0.021008 | 0.021008 | 0.0 | 2.98 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.10 Other | | 0.06551 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1397993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397993 -515.99446 -515.99446 -198.87755 205.02078 -339.76551 -461.88793 -515.99446 0 1398000 -515.99537 -515.99537 -32.690669 -36.999162 -45.443424 -15.629421 -515.99537 0 1398100 -515.99567 -515.99567 3.2232958 3.7418208 6.4269753 -0.49890869 -515.99567 0 1398200 -515.99567 -515.99567 0.79588309 1.8957863 0.6506647 -0.15880169 -515.99567 0 1398300 -515.99567 -515.99567 0.32109431 0.448359 0.75607476 -0.24115081 -515.99567 0 1398400 -515.99567 -515.99567 0.0028831806 0.0029112506 0.0029907774 0.0027475139 -515.99567 0 1398500 -515.99567 -515.99567 4.5967862e-06 2.8968275e-05 3.2021194e-05 -4.7199111e-05 -515.99567 0 1398600 -515.99567 -515.99567 -7.4900672e-09 4.6154092e-09 2.0289357e-08 -4.7374967e-08 -515.99567 0 1398622 -515.99567 -515.99567 -4.2606897e-09 -4.4888064e-09 8.861646e-10 -9.1794273e-09 -515.99567 0 Loop time of 0.718985 on 1 procs for 629 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.994464499 -515.995666229 -515.995666229 Force two-norm initial, final = 0.511674 1.98437e-11 Force max component initial, final = 0.36504 7.25482e-12 Final line search alpha, max atom move = 1 7.25482e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61283 | 0.61283 | 0.61283 | 0.0 | 85.24 Neigh | 0.018047 | 0.018047 | 0.018047 | 0.0 | 2.51 Comm | 0.021035 | 0.021035 | 0.021035 | 0.0 | 2.93 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.10 Other | | 0.06619 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1398622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398622 -516.04156 -516.04156 -160.10972 342.23838 -398.36427 -424.20326 -516.04156 0 1398700 -516.04272 -516.04272 0.10989227 -12.409054 2.2804517 10.458279 -516.04272 0 1398800 -516.04274 -516.04274 8.990283 13.678499 12.162953 1.1293971 -516.04274 0 1398900 -516.04274 -516.04274 -0.60993632 -1.1505671 -1.5334859 0.85424401 -516.04274 0 1399000 -516.04274 -516.04274 0.062371587 0.57160825 -0.072215695 -0.3122778 -516.04274 0 1399100 -516.04274 -516.04274 0.0020673645 0.0039551593 0.0062821153 -0.0040351811 -516.04274 0 1399200 -516.04274 -516.04274 -7.8933777e-05 -0.00018175314 -0.00014501116 8.9962968e-05 -516.04274 0 1399300 -516.04274 -516.04274 4.9817402e-06 1.8859524e-05 2.8316802e-06 -6.7459839e-06 -516.04274 0 1399400 -516.04274 -516.04274 2.5663947e-08 -2.3491912e-08 3.3862363e-08 6.6621388e-08 -516.04274 0 1399469 -516.04274 -516.04274 1.3641219e-08 2.2086135e-08 -1.8946205e-09 2.0732142e-08 -516.04274 0 Loop time of 0.92703 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.041557604 -516.042741678 -516.042741678 Force two-norm initial, final = 0.559714 2.78119e-11 Force max component initial, final = 0.335211 1.74475e-11 Final line search alpha, max atom move = 1 1.74475e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78504 | 0.78504 | 0.78504 | 0.0 | 84.68 Neigh | 0.030566 | 0.030566 | 0.030566 | 0.0 | 3.30 Comm | 0.027614 | 0.027614 | 0.027614 | 0.0 | 2.98 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.10 Other | | 0.08273 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1399469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399469 -516.08226 -516.08226 -87.713567 456.63951 -441.73908 -278.04114 -516.08226 0 1399500 -516.08298 -516.08298 -7.6307752 -5.8731688 -6.798597 -10.22056 -516.08298 0 1399600 -516.08302 -516.08302 0.11080559 -2.4109633 1.9348925 0.80848753 -516.08302 0 1399700 -516.08302 -516.08302 0.082401227 -0.096591601 0.63395413 -0.29015884 -516.08302 0 1399800 -516.08302 -516.08302 0.22588564 0.2222979 0.33755382 0.1178052 -516.08302 0 1399900 -516.08302 -516.08302 0.027562612 0.030337821 0.026181358 0.026168657 -516.08302 0 1400000 -516.08302 -516.08302 9.947606e-05 -0.00012864872 0.0002608876 0.0001661893 -516.08302 0 1400061 -516.08302 -516.08302 -1.5831847e-08 -6.5370917e-06 4.9998556e-06 1.4897405e-06 -516.08302 0 Loop time of 0.642864 on 1 procs for 592 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.082258678 -516.0830172 -516.0830172 Force two-norm initial, final = 0.56475 8.06033e-09 Force max component initial, final = 0.360798 5.16347e-09 Final line search alpha, max atom move = 1 5.16347e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5455 | 0.5455 | 0.5455 | 0.0 | 84.85 Neigh | 0.018916 | 0.018916 | 0.018916 | 0.0 | 2.94 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 2.96 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.10 Other | | 0.05862 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1400061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400061 -516.10621 -516.10621 28.216752 538.19276 -456.0475 2.5049987 -516.10621 0 1400100 -516.10644 -516.10644 1.3960106 2.4122888 1.0249181 0.75082487 -516.10644 0 1400200 -516.10644 -516.10644 0.013223354 -0.0055309325 0.00079046828 0.044410527 -516.10644 0 1400300 -516.10644 -516.10644 0.011940127 0.018354279 0.0052087386 0.012257364 -516.10644 0 1400400 -516.10644 -516.10644 0.0020355794 0.0031633689 0.006018623 -0.0030752537 -516.10644 0 1400500 -516.10644 -516.10644 -5.1891448e-08 -3.9107731e-07 3.2123836e-07 -8.583539e-08 -516.10644 0 1400502 -516.10644 -516.10644 -1.2122434e-06 -5.4743883e-07 -1.9588594e-06 -1.1304318e-06 -516.10644 0 Loop time of 0.458846 on 1 procs for 441 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.106207608 -516.106440291 -516.106440291 Force two-norm initial, final = 0.561772 1.88984e-09 Force max component initial, final = 0.425203 1.548e-09 Final line search alpha, max atom move = 1 1.548e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39894 | 0.39894 | 0.39894 | 0.0 | 86.94 Neigh | 0.0044188 | 0.0044188 | 0.0044188 | 0.0 | 0.96 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 2.84 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.11 Other | | 0.04182 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1400502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400502 -516.10332 -516.10332 -22.972835 453.49594 -478.9274 -43.487046 -516.10332 0 1400600 -516.10341 -516.10341 0.54968329 0.68452299 0.32003756 0.64448931 -516.10341 0 1400695 -516.10341 -516.10341 0.039827212 0.023516161 0.059034604 0.036930873 -516.10341 0 Loop time of 0.219303 on 1 procs for 193 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.103321131 -516.103410908 -516.103410908 Force two-norm initial, final = 0.522304 6.97094e-05 Force max component initial, final = 0.378384 4.66515e-05 Final line search alpha, max atom move = 1 4.66515e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18967 | 0.18967 | 0.18967 | 0.0 | 86.49 Neigh | 0.0024147 | 0.0024147 | 0.0024147 | 0.0 | 1.10 Comm | 0.0063634 | 0.0063634 | 0.0063634 | 0.0 | 2.90 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.11 Other | | 0.02058 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1400695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400695 -516.06585 -516.06585 39.643765 382.61658 -459.75067 196.06539 -516.06585 0 1400700 -516.06631 -516.06631 -99.606633 -212.31967 -23.103899 -63.396329 -516.06631 0 1400800 -516.0664 -516.0664 -2.5591481 -1.8255154 -2.7468324 -3.1050964 -516.0664 0 1400900 -516.0664 -516.0664 -0.33695188 -0.36117142 -0.49099911 -0.15868513 -516.0664 0 1401000 -516.0664 -516.0664 0.086079424 0.019089612 0.030415919 0.20873274 -516.0664 0 1401100 -516.0664 -516.0664 -0.0009946577 0.003637243 0.0033452258 -0.0099664419 -516.0664 0 1401200 -516.0664 -516.0664 -5.8496183e-08 -2.1440894e-07 9.0088759e-08 -5.1168369e-08 -516.0664 0 1401300 -516.0664 -516.0664 -3.6971018e-09 -2.6389101e-09 -5.5918024e-10 -7.8932151e-09 -516.0664 0 1401342 -516.0664 -516.0664 1.4067119e-09 8.9405825e-10 3.2988034e-09 2.7273979e-11 -516.0664 0 Loop time of 0.711277 on 1 procs for 647 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065852355 -516.066402977 -516.066402977 Force two-norm initial, final = 0.512153 4.99244e-12 Force max component initial, final = 0.363228 2.6069e-12 Final line search alpha, max atom move = 1 2.6069e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61472 | 0.61472 | 0.61472 | 0.0 | 86.42 Neigh | 0.0092313 | 0.0092313 | 0.0092313 | 0.0 | 1.30 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 2.85 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.10 Other | | 0.06618 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1401342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401342 -515.98998 -515.98998 249.56897 348.74927 -384.33593 784.29356 -515.98998 0 1401400 -515.99281 -515.99281 -6.8097232 28.447077 -74.05265 25.176404 -515.99281 0 1401500 -515.9929 -515.9929 -2.4835653 -3.4794671 2.5883656 -6.5595945 -515.9929 0 1401600 -515.9929 -515.9929 0.28492123 0.41797431 0.17807294 0.25871642 -515.9929 0 1401700 -515.9929 -515.9929 -0.038821897 -0.050936088 -0.049563749 -0.015965853 -515.9929 0 1401800 -515.9929 -515.9929 -0.034566813 -0.03377319 -0.035351534 -0.034575714 -515.9929 0 1401900 -515.9929 -515.9929 -0.00048526901 -0.00065727788 -0.00074964 -4.8889165e-05 -515.9929 0 1401930 -515.9929 -515.9929 -0.00015275266 -0.00023304437 -0.00021761805 -7.5955622e-06 -515.9929 0 Loop time of 0.674121 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.989975416 -515.992901757 -515.992901757 Force two-norm initial, final = 0.790643 3.6388e-07 Force max component initial, final = 0.619658 1.84144e-07 Final line search alpha, max atom move = 1 1.84144e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55485 | 0.55485 | 0.55485 | 0.0 | 82.31 Neigh | 0.039052 | 0.039052 | 0.039052 | 0.0 | 5.79 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 3.06 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.10 Other | | 0.05882 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 75 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 : 1401930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401930 -515.8813 -515.8813 430.14467 277.43428 -292.24219 1305.2419 -515.8813 0 1402000 -515.88766 -515.88766 14.602129 4.6844903 11.81721 27.304687 -515.88766 0 1402100 -515.88776 -515.88776 4.7364771 0.39295797 7.7772089 6.0392645 -515.88776 0 1402200 -515.88776 -515.88776 0.00082211192 -0.026102941 0.024592575 0.003976702 -515.88776 0 1402300 -515.88776 -515.88776 0.00068419396 -0.016511289 0.014487245 0.0040766256 -515.88776 0 1402400 -515.88776 -515.88776 -1.6359029e-07 -3.3213046e-06 -8.8182616e-06 1.1648795e-05 -515.88776 0 1402500 -515.88776 -515.88776 -2.1478529e-09 1.9597608e-09 -1.3742778e-08 5.3394583e-09 -515.88776 0 1402509 -515.88776 -515.88776 1.7290674e-09 4.239505e-08 3.5069834e-09 -4.0714832e-08 -515.88776 0 Loop time of 0.665642 on 1 procs for 579 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881300319 -515.887764212 -515.887764212 Force two-norm initial, final = 1.15302 4.80709e-11 Force max component initial, final = 1.03144 3.35116e-11 Final line search alpha, max atom move = 1 3.35116e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54821 | 0.54821 | 0.54821 | 0.0 | 82.36 Neigh | 0.036963 | 0.036963 | 0.036963 | 0.0 | 5.55 Comm | 0.020593 | 0.020593 | 0.020593 | 0.0 | 3.09 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.10 Other | | 0.05909 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1402509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402509 -515.75101 -515.75101 581.10511 198.13266 -186.95482 1732.1375 -515.75101 0 1402600 -515.76115 -515.76115 -14.891402 -16.238427 -9.4942401 -18.941539 -515.76115 0 1402700 -515.76126 -515.76126 -7.1513147 -10.360707 -3.5875807 -7.5056559 -515.76126 0 1402800 -515.76126 -515.76126 -0.83742533 -0.83786956 -0.7821011 -0.89230533 -515.76126 0 1402900 -515.76126 -515.76126 -0.49061754 -1.0031589 -0.29122304 -0.17747063 -515.76126 0 1403000 -515.76126 -515.76126 0.10897671 0.10329195 0.11105152 0.11258667 -515.76126 0 1403100 -515.76126 -515.76126 0.0019595477 0.0020384122 0.0012147369 0.002625494 -515.76126 0 1403200 -515.76126 -515.76126 9.1126097e-06 -3.189871e-05 -2.4144676e-05 8.3381215e-05 -515.76126 0 1403299 -515.76126 -515.76126 -6.1326925e-08 -9.4651222e-08 -3.2231146e-08 -5.7098407e-08 -515.76126 0 Loop time of 0.889058 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.751010674 -515.761263527 -515.761263527 Force two-norm initial, final = 1.4766 9.29304e-11 Force max component initial, final = 1.36918 7.48528e-11 Final line search alpha, max atom move = 1 7.48528e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74016 | 0.74016 | 0.74016 | 0.0 | 83.25 Neigh | 0.04199 | 0.04199 | 0.04199 | 0.0 | 4.72 Comm | 0.027062 | 0.027062 | 0.027062 | 0.0 | 3.04 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.10 Other | | 0.07876 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1403299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403299 -515.61302 -515.61302 684.94645 137.09939 -85.203283 2002.9432 -515.61302 0 1403300 -515.6136 -515.6136 -530.16491 -612.38443 -665.05357 -313.05674 -515.6136 0 1403400 -515.62588 -515.62588 -8.6597774 -20.297654 67.026375 -72.708054 -515.62588 0 1403500 -515.6259 -515.6259 0.94389881 4.6459972 -0.44013624 -1.3741645 -515.6259 0 1403600 -515.62591 -515.62591 0.41372282 0.10292426 0.32677862 0.81146558 -515.62591 0 1403700 -515.62591 -515.62591 0.0045872678 0.0032792228 0.021346414 -0.010863834 -515.62591 0 1403800 -515.62591 -515.62591 0.0039106177 0.031003208 -0.011140198 -0.008131157 -515.62591 0 1403900 -515.62591 -515.62591 0.0004105846 0.0002633684 0.00067358331 0.00029480209 -515.62591 0 1404000 -515.62591 -515.62591 4.10199e-06 8.4277909e-06 9.5164679e-07 2.9265323e-06 -515.62591 0 1404100 -515.62591 -515.62591 9.8897702e-09 4.6392155e-08 -6.180134e-09 -1.0542711e-08 -515.62591 0 1404109 -515.62591 -515.62591 -7.1528551e-08 1.5300915e-08 -2.3926715e-08 -2.0595985e-07 -515.62591 0 Loop time of 0.909445 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.613019463 -515.625905255 -515.625905255 Force two-norm initial, final = 1.6879 1.74841e-10 Force max component initial, final = 1.58386 1.62847e-10 Final line search alpha, max atom move = 1 1.62847e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76101 | 0.76101 | 0.76101 | 0.0 | 83.68 Neigh | 0.039025 | 0.039025 | 0.039025 | 0.0 | 4.29 Comm | 0.027222 | 0.027222 | 0.027222 | 0.0 | 2.99 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.08112 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1404109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404109 -515.47933 -515.47933 729.2094 88.088473 -7.425347 2106.9651 -515.47933 0 1404200 -515.49297 -515.49297 -6.6906564 3.2629095 -7.4977902 -15.837088 -515.49297 0 1404300 -515.493 -515.493 -1.5931644 -1.6096425 -1.4366033 -1.7332474 -515.493 0 1404400 -515.493 -515.493 0.15535406 0.61207773 -0.27380755 0.12779201 -515.493 0 1404500 -515.493 -515.493 0.23081709 1.3497952 0.20129761 -0.85864152 -515.493 0 1404600 -515.493 -515.493 0.0059660014 -0.0037570747 0.009723105 0.011931974 -515.493 0 1404700 -515.493 -515.493 0.0010642751 0.0026752349 2.3000318e-05 0.00049459009 -515.493 0 1404800 -515.493 -515.493 9.3176253e-05 -1.5371963e-05 0.00016267054 0.00013223018 -515.493 0 1404900 -515.493 -515.493 -6.4669152e-08 -5.5840468e-08 -1.8499562e-07 4.6828631e-08 -515.493 0 1404903 -515.493 -515.493 5.2677356e-08 8.5668422e-08 1.6233342e-08 5.6130305e-08 -515.493 0 Loop time of 0.882043 on 1 procs for 794 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.479328326 -515.493004021 -515.493004021 Force two-norm initial, final = 1.76769 8.92143e-11 Force max component initial, final = 1.66691 6.78191e-11 Final line search alpha, max atom move = 1 6.78191e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73678 | 0.73678 | 0.73678 | 0.0 | 83.53 Neigh | 0.040367 | 0.040367 | 0.040367 | 0.0 | 4.58 Comm | 0.026421 | 0.026421 | 0.026421 | 0.0 | 3.00 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.10 Other | | 0.07745 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404903 -515.35564 -515.35564 637.15452 -85.74554 -22.866025 2020.0751 -515.35564 0 1405000 -515.36789 -515.36789 -5.5387338 -38.11987 1.7932649 19.710403 -515.36789 0 1405100 -515.36791 -515.36791 0.53882656 3.6910616 -4.4061393 2.3315574 -515.36791 0 1405200 -515.36791 -515.36791 1.1901959 0.089620255 1.4653263 2.0156413 -515.36791 0 1405300 -515.36791 -515.36791 0.02754635 0.069009694 0.096890164 -0.083260809 -515.36791 0 1405382 -515.36791 -515.36791 0.035274939 0.067149981 0.010271571 0.028403267 -515.36791 0 Loop time of 0.55134 on 1 procs for 479 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.355643877 -515.367905838 -515.367905838 Force two-norm initial, final = 1.69243 7.51256e-05 Force max component initial, final = 1.59899 5.31858e-05 Final line search alpha, max atom move = 1 5.31858e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4431 | 0.4431 | 0.4431 | 0.0 | 80.37 Neigh | 0.042779 | 0.042779 | 0.042779 | 0.0 | 7.76 Comm | 0.017762 | 0.017762 | 0.017762 | 0.0 | 3.22 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.09 Other | | 0.04709 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405382 -515.2423 -515.2423 583.40099 -140.55718 1.7818391 1888.9783 -515.2423 0 1405400 -515.25149 -515.25149 -459.90259 -224.35961 -418.5722 -736.77595 -515.25149 0 1405500 -515.25285 -515.25285 -10.451856 0.63354433 -28.9802 -3.0089133 -515.25285 0 1405600 -515.25287 -515.25287 -2.2789021 -1.8057267 -1.9170575 -3.113922 -515.25287 0 1405700 -515.25287 -515.25287 1.5276246 2.1376521 0.40979389 2.0354277 -515.25287 0 1405800 -515.25287 -515.25287 -0.52525415 -0.070524954 -1.3542829 -0.1509546 -515.25287 0 1405900 -515.25287 -515.25287 -0.062670577 -0.15617153 -0.069427857 0.037587659 -515.25287 0 1406000 -515.25287 -515.25287 -0.010671459 -0.0078604774 0.0008618079 -0.025015708 -515.25287 0 1406100 -515.25287 -515.25287 -0.0056833526 -0.0051079104 -0.0062033471 -0.0057388003 -515.25287 0 1406200 -515.25287 -515.25287 -6.2947764e-05 0.00041716843 0.00074405177 -0.0013500635 -515.25287 0 1406254 -515.25287 -515.25287 -1.7859836e-07 -1.36888e-06 5.9029927e-07 2.4278565e-07 -515.25287 0 Loop time of 0.98152 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.242301187 -515.252872443 -515.252872443 Force two-norm initial, final = 1.58325 6.2871e-09 Force max component initial, final = 1.49592 1.66237e-09 Final line search alpha, max atom move = 1 1.66237e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80591 | 0.80591 | 0.80591 | 0.0 | 82.11 Neigh | 0.058687 | 0.058687 | 0.058687 | 0.0 | 5.98 Comm | 0.030291 | 0.030291 | 0.030291 | 0.0 | 3.09 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.03 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.10 Other | | 0.08544 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1406254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406254 -515.14219 -515.14219 538.21459 -134.07374 34.898744 1713.8188 -515.14219 0 1406300 -515.15056 -515.15056 7.6125798 48.872029 -4.383458 -21.650832 -515.15056 0 1406400 -515.15084 -515.15084 5.6175598 -2.0613696 6.7724497 12.141599 -515.15084 0 1406500 -515.15084 -515.15084 3.147328 6.4681962 0.89366838 2.0801196 -515.15084 0 1406600 -515.15084 -515.15084 1.4843565 1.8252172 0.57113406 2.0567182 -515.15084 0 1406700 -515.15084 -515.15084 -0.58582676 -1.5642571 -1.1258134 0.9325902 -515.15084 0 1406800 -515.15084 -515.15084 0.18973315 -0.015718462 -0.00050357563 0.5854215 -515.15084 0 1406900 -515.15084 -515.15084 0.027561826 0.050490753 -0.0070186247 0.03921335 -515.15084 0 1407000 -515.15084 -515.15084 0.0056647761 0.043452336 -0.011200782 -0.015257226 -515.15084 0 1407100 -515.15084 -515.15084 5.8882368e-05 7.2214992e-05 7.3856766e-05 3.0575346e-05 -515.15084 0 1407200 -515.15084 -515.15084 7.178546e-07 6.1251987e-07 9.6029654e-07 5.807474e-07 -515.15084 0 1407267 -515.15084 -515.15084 -4.8563063e-09 -5.8563813e-09 -1.7331998e-08 8.61946e-09 -515.15084 0 Loop time of 1.15597 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.142190233 -515.150842853 -515.150842853 Force two-norm initial, final = 1.43576 2.76392e-11 Force max component initial, final = 1.35781 1.37368e-11 Final line search alpha, max atom move = 1 1.37368e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97309 | 0.97309 | 0.97309 | 0.0 | 84.18 Neigh | 0.044959 | 0.044959 | 0.044959 | 0.0 | 3.89 Comm | 0.034042 | 0.034042 | 0.034042 | 0.0 | 2.94 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.10 Other | | 0.1025 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1407267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407267 -515.05681 -515.05681 486.07842 -107.17337 61.977842 1503.4308 -515.05681 0 1407300 -515.06305 -515.06305 -140.66606 -69.383051 -315.42809 -37.187038 -515.06305 0 1407400 -515.06348 -515.06348 -1.8631189 -9.8410104 -0.55540269 4.8070564 -515.06348 0 1407500 -515.06348 -515.06348 0.49207955 1.2985372 -0.39908344 0.57678484 -515.06348 0 1407600 -515.06348 -515.06348 0.80037098 0.41750747 0.23711775 1.7464877 -515.06348 0 1407700 -515.06348 -515.06348 -0.0046277717 -0.0094708622 -0.0068292999 0.0024168469 -515.06348 0 1407755 -515.06348 -515.06348 5.8608798e-05 -0.0010034172 0.0008197853 0.00035945827 -515.06348 0 Loop time of 0.662975 on 1 procs for 488 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 = -515.056808124 -515.063483138 -515.063483138 Force two-norm initial, final = 1.25877 1.18123e-06 Force max component initial, final = 1.19163 7.95701e-07 Final line search alpha, max atom move = 1 7.95701e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52146 | 0.52146 | 0.52146 | 0.0 | 78.66 Neigh | 0.040064 | 0.040064 | 0.040064 | 0.0 | 6.04 Comm | 0.037807 | 0.037807 | 0.037807 | 0.0 | 5.70 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.08 Other | | 0.06299 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1407755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407755 -514.98676 -514.98676 433.11755 -63.222551 85.724055 1276.8511 -514.98676 0 1407800 -514.99143 -514.99143 -5.4356844 -0.98250471 -17.675858 2.35131 -514.99143 0 1407900 -514.99162 -514.99162 -4.3272529 -0.25754677 -13.104984 0.38077212 -514.99162 0 1408000 -514.99162 -514.99162 -0.75957345 -1.3343632 -0.2692213 -0.67513588 -514.99162 0 1408100 -514.99162 -514.99162 -0.55661381 -1.0682025 -0.2286564 -0.37298251 -514.99162 0 1408137 -514.99162 -514.99162 0.066454455 0.052194685 0.11976597 0.027402714 -514.99162 0 Loop time of 0.474089 on 1 procs for 382 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.98676382 -514.991622942 -514.991622942 Force two-norm initial, final = 1.06858 0.000123139 Force max component initial, final = 1.01244 9.49939e-05 Final line search alpha, max atom move = 1 9.49939e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37026 | 0.37026 | 0.37026 | 0.0 | 78.10 Neigh | 0.046907 | 0.046907 | 0.046907 | 0.0 | 9.89 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 3.32 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.09 Other | | 0.04067 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 87 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 : 1408137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408137 -514.93226 -514.93226 362.37579 -13.244563 68.811761 1031.5602 -514.93226 0 1408200 -514.9354 -514.9354 -5.0477783 -12.35653 30.083054 -32.869859 -514.9354 0 1408300 -514.93546 -514.93546 1.7180528 2.2040907 0.92569712 2.0243705 -514.93546 0 1408400 -514.93546 -514.93546 3.3232833 2.1218637 5.1160284 2.7319578 -514.93546 0 1408500 -514.93546 -514.93546 1.2398943 0.59701499 1.9286237 1.1940442 -514.93546 0 1408600 -514.93546 -514.93546 0.0024702985 0.023392045 0.10622911 -0.12221026 -514.93546 0 1408700 -514.93546 -514.93546 -0.032984442 -0.011581595 -0.016063703 -0.071308028 -514.93546 0 1408800 -514.93546 -514.93546 0.0024933197 -0.001469178 0.0025809457 0.0063681914 -514.93546 0 1408900 -514.93546 -514.93546 5.3664419e-06 3.4325391e-05 -5.4399104e-06 -1.2786155e-05 -514.93546 0 1408972 -514.93546 -514.93546 -1.0012437e-08 -2.0716314e-07 2.0707673e-07 -2.9950909e-08 -514.93546 0 Loop time of 0.941692 on 1 procs for 835 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.932264929 -514.93546175 -514.93546175 Force two-norm initial, final = 0.862085 4.32385e-10 Force max component initial, final = 0.818237 1.64376e-10 Final line search alpha, max atom move = 1 1.64376e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79246 | 0.79246 | 0.79246 | 0.0 | 84.15 Neigh | 0.035358 | 0.035358 | 0.035358 | 0.0 | 3.75 Comm | 0.028096 | 0.028096 | 0.028096 | 0.0 | 2.98 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.10 Other | | 0.08468 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1408972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408972 -514.89259 -514.89259 296.40271 47.522003 50.193009 791.49312 -514.89259 0 1409000 -514.89437 -514.89437 55.59871 66.583583 19.083842 81.128706 -514.89437 0 1409100 -514.8945 -514.8945 0.80867624 2.0577187 -2.3199454 2.6882555 -514.8945 0 1409200 -514.89451 -514.89451 0.1399079 -0.30702529 0.42775962 0.29898938 -514.89451 0 1409258 -514.89451 -514.89451 0.052789634 0.10475181 -0.045872674 0.099489766 -514.89451 0 Loop time of 0.339881 on 1 procs for 286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.892593022 -514.894506061 -514.894506061 Force two-norm initial, final = 0.662144 0.000153125 Force max component initial, final = 0.628002 8.3134e-05 Final line search alpha, max atom move = 1 8.3134e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26998 | 0.26998 | 0.26998 | 0.0 | 79.43 Neigh | 0.029788 | 0.029788 | 0.029788 | 0.0 | 8.76 Comm | 0.010987 | 0.010987 | 0.010987 | 0.0 | 3.23 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.09 Other | | 0.02876 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1409258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409258 -514.86771 -514.86771 223.32501 113.10017 6.8258092 550.04904 -514.86771 0 1409300 -514.8686 -514.8686 -34.814311 -75.632709 -11.177869 -17.632355 -514.8686 0 1409400 -514.86864 -514.86864 -3.4162103 0.12890583 -6.3220577 -4.0554791 -514.86864 0 1409500 -514.86864 -514.86864 0.23582763 -0.5227143 1.5649749 -0.33477773 -514.86864 0 1409600 -514.86864 -514.86864 0.090321464 0.22252165 0.09903649 -0.050593747 -514.86864 0 1409700 -514.86864 -514.86864 -0.0039013518 -0.0053502528 -0.012660812 0.0063070097 -514.86864 0 1409800 -514.86864 -514.86864 -0.0023088809 -0.003604757 -0.00067575205 -0.0026461335 -514.86864 0 1409900 -514.86864 -514.86864 -1.0961969e-05 -7.8021099e-06 -8.1797008e-06 -1.6904096e-05 -514.86864 0 1409984 -514.86864 -514.86864 -3.5164733e-07 4.2958468e-06 -7.4343797e-06 2.0835909e-06 -514.86864 0 Loop time of 0.834833 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 = -514.867710167 -514.868642437 -514.868642437 Force two-norm initial, final = 0.467153 7.36106e-09 Force max component initial, final = 0.436538 5.90133e-09 Final line search alpha, max atom move = 1 5.90133e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71075 | 0.71075 | 0.71075 | 0.0 | 85.14 Neigh | 0.022657 | 0.022657 | 0.022657 | 0.0 | 2.71 Comm | 0.02441 | 0.02441 | 0.02441 | 0.0 | 2.92 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.10 Other | | 0.07601 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 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 : 1409984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409984 -514.85528 -514.85528 72.178822 -31.586726 -10.271123 258.39431 -514.85528 0 1410000 -514.85546 -514.85546 -7.2627128 -9.4173994 -9.9655105 -2.4052284 -514.85546 0 1410100 -514.85549 -514.85549 1.2557672 4.5241246 -1.7685456 1.0117224 -514.85549 0 1410200 -514.85549 -514.85549 -0.12267127 -0.16062098 -0.1229101 -0.084482721 -514.85549 0 1410300 -514.85549 -514.85549 -0.028339441 -0.0067380099 -0.040517476 -0.037762837 -514.85549 0 1410400 -514.85549 -514.85549 -0.00037450077 -0.00025085159 -0.00021538442 -0.00065726631 -514.85549 0 1410500 -514.85549 -514.85549 1.0695143e-06 -5.0728965e-07 -9.6332074e-07 4.6791533e-06 -514.85549 0 1410567 -514.85549 -514.85549 -5.6709897e-08 -3.5662411e-08 -8.5240795e-08 -4.9226487e-08 -514.85549 0 Loop time of 0.656852 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.855282187 -514.855493102 -514.855493102 Force two-norm initial, final = 0.217153 8.77141e-11 Force max component initial, final = 0.205107 6.76668e-11 Final line search alpha, max atom move = 1 6.76668e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56078 | 0.56078 | 0.56078 | 0.0 | 85.37 Neigh | 0.016349 | 0.016349 | 0.016349 | 0.0 | 2.49 Comm | 0.019099 | 0.019099 | 0.019099 | 0.0 | 2.91 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.05986 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410567 -514.85332 -514.85332 11.736634 2.8257733 -9.7278082 42.111935 -514.85332 0 1410600 -514.85332 -514.85332 -0.76373013 1.3154468 -1.1588178 -2.4478194 -514.85332 0 1410700 -514.85332 -514.85332 0.037952337 0.050938159 0.11263963 -0.049720781 -514.85332 0 1410800 -514.85332 -514.85332 -0.0011159207 -0.0011797568 -0.0011268117 -0.0010411935 -514.85332 0 1410803 -514.85332 -514.85332 -0.00051225977 0.00059882959 -0.00084202358 -0.0012935853 -514.85332 0 Loop time of 0.255311 on 1 procs for 236 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.853317189 -514.853322899 -514.853322899 Force two-norm initial, final = 0.0360442 1.96028e-06 Force max component initial, final = 0.0334297 1.02688e-06 Final line search alpha, max atom move = 1 1.02688e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22123 | 0.22123 | 0.22123 | 0.0 | 86.65 Neigh | 0.003047 | 0.003047 | 0.003047 | 0.0 | 1.19 Comm | 0.0073636 | 0.0073636 | 0.0073636 | 0.0 | 2.88 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.10 Other | | 0.02335 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1410803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410803 -514.86204 -514.86204 -47.007606 36.873173 -9.2141252 -168.68187 -514.86204 0 1410900 -514.86213 -514.86213 1.6364799 5.9778897 -0.22359197 -0.84485786 -514.86213 0 1411000 -514.86213 -514.86213 -0.24464486 0.24762752 -0.50719101 -0.4743711 -514.86213 0 1411100 -514.86213 -514.86213 -0.05535329 -0.14492217 0.023330752 -0.044468454 -514.86213 0 1411200 -514.86213 -514.86213 -0.0013929545 0.18929076 -0.11448204 -0.078987575 -514.86213 0 1411214 -514.86213 -514.86213 -0.14487092 -0.074965026 -0.19173423 -0.1679135 -514.86213 0 Loop time of 0.46672 on 1 procs for 411 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.862037347 -514.862130588 -514.862130588 Force two-norm initial, final = 0.143948 0.000211206 Force max component initial, final = 0.133906 0.0001522 Final line search alpha, max atom move = 1 0.0001522 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39182 | 0.39182 | 0.39182 | 0.0 | 83.95 Neigh | 0.0173 | 0.0173 | 0.0173 | 0.0 | 3.71 Comm | 0.014108 | 0.014108 | 0.014108 | 0.0 | 3.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.13 Other | | 0.04281 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1411214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411214 -514.88202 -514.88202 -149.39676 -31.566749 -8.5215962 -408.10195 -514.88202 0 1411300 -514.88257 -514.88257 15.845883 -1.4283266 25.554467 23.41151 -514.88257 0 1411400 -514.88258 -514.88258 0.63126187 2.0826969 -0.12647212 -0.062439193 -514.88258 0 1411500 -514.88258 -514.88258 -0.05262828 0.039469264 -0.53529715 0.33794304 -514.88258 0 1411600 -514.88258 -514.88258 -0.0017177709 -0.0014391406 -0.00070561199 -0.0030085603 -514.88258 0 1411601 -514.88258 -514.88258 0.025587816 0.025033679 0.018611726 0.033118044 -514.88258 0 Loop time of 0.454484 on 1 procs for 387 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.882024868 -514.882576827 -514.882576827 Force two-norm initial, final = 0.341373 3.7353e-05 Force max component initial, final = 0.323952 2.62891e-05 Final line search alpha, max atom move = 1 2.62891e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37469 | 0.37469 | 0.37469 | 0.0 | 82.44 Neigh | 0.024992 | 0.024992 | 0.024992 | 0.0 | 5.50 Comm | 0.013841 | 0.013841 | 0.013841 | 0.0 | 3.05 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.09 Other | | 0.04042 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1411601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411601 -514.91618 -514.91618 -258.42661 -62.59251 -61.425263 -651.26206 -514.91618 0 1411700 -514.91761 -514.91761 -0.88651731 0.9036699 1.4561269 -5.0193487 -514.91761 0 1411800 -514.91762 -514.91762 0.17166631 0.083507688 1.2314382 -0.79994694 -514.91762 0 1411900 -514.91762 -514.91762 0.24915347 0.34880929 0.46209428 -0.063443168 -514.91762 0 1412000 -514.91762 -514.91762 0.82203256 0.57078955 1.246862 0.64844614 -514.91762 0 1412100 -514.91762 -514.91762 -0.00039752032 0.00027289577 -0.000277832 -0.0011876247 -514.91762 0 1412194 -514.91762 -514.91762 -0.00010362815 -2.8019841e-05 -0.00012428373 -0.00015858089 -514.91762 0 Loop time of 0.640044 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 = -514.916181579 -514.91761581 -514.91761581 Force two-norm initial, final = 0.547756 2.99752e-07 Force max component initial, final = 0.516906 1.25862e-07 Final line search alpha, max atom move = 1 1.25862e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53318 | 0.53318 | 0.53318 | 0.0 | 83.30 Neigh | 0.030572 | 0.030572 | 0.030572 | 0.0 | 4.78 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 3.05 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.09 Other | | 0.05606 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1412194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412194 -514.96551 -514.96551 -301.18745 3.6277649 -63.28094 -843.90916 -514.96551 0 1412200 -514.96715 -514.96715 29.700539 13.347316 25.308459 50.445841 -514.96715 0 1412300 -514.96795 -514.96795 -15.998284 -10.026112 -45.760677 7.7919376 -514.96795 0 1412400 -514.96796 -514.96796 -0.17238396 -0.268344 -0.68477774 0.43596987 -514.96796 0 1412500 -514.96796 -514.96796 0.37000074 0.050359658 0.49109657 0.568546 -514.96796 0 1412600 -514.96796 -514.96796 0.00031238811 0.00023250999 0.0020491773 -0.0013445229 -514.96796 0 1412700 -514.96796 -514.96796 -1.0413466e-05 -6.3954841e-06 -7.5634109e-06 -1.7281502e-05 -514.96796 0 1412800 -514.96796 -514.96796 -1.0197932e-09 -5.799096e-08 -6.1917076e-09 6.1123288e-08 -514.96796 0 1412801 -514.96796 -514.96796 1.1215774e-09 3.0831316e-10 1.7320729e-09 1.324346e-09 -514.96796 0 Loop time of 0.705468 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 = -514.965511933 -514.967964049 -514.967964049 Force two-norm initial, final = 0.70634 8.38984e-12 Force max component initial, final = 0.66966 2.07359e-12 Final line search alpha, max atom move = 1 2.07359e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57673 | 0.57673 | 0.57673 | 0.0 | 81.75 Neigh | 0.043209 | 0.043209 | 0.043209 | 0.0 | 6.12 Comm | 0.022075 | 0.022075 | 0.022075 | 0.0 | 3.13 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.09 Other | | 0.06266 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1412801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412801 -515.03 -515.03 -372.51307 47.369299 -113.35217 -1051.5564 -515.03 0 1412900 -515.03387 -515.03387 -8.7465817 -10.607279 -3.3609539 -12.271512 -515.03387 0 1413000 -515.03389 -515.03389 -1.7526225 -3.5159965 -7.2542909 5.5124199 -515.03389 0 1413100 -515.03389 -515.03389 1.3663 1.3341118 0.85262612 1.9121622 -515.03389 0 1413200 -515.03389 -515.03389 -0.069862223 -0.13617508 0.0035831307 -0.07699472 -515.03389 0 1413300 -515.03389 -515.03389 -0.0033559446 0.00042965101 -0.0073432651 -0.0031542198 -515.03389 0 1413400 -515.03389 -515.03389 -0.00043492275 -0.0006642258 0.00059433777 -0.0012348802 -515.03389 0 1413500 -515.03389 -515.03389 -5.4020574e-05 -2.1446105e-05 -7.2734771e-05 -6.7880845e-05 -515.03389 0 1413600 -515.03389 -515.03389 5.3127746e-08 2.4836995e-07 -1.0504309e-07 1.6056372e-08 -515.03389 0 1413608 -515.03389 -515.03389 5.2436093e-08 1.8173252e-07 6.4924418e-08 -8.9348657e-08 -515.03389 0 Loop time of 0.942192 on 1 procs for 807 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.029999097 -515.033892704 -515.033892704 Force two-norm initial, final = 0.883746 1.70382e-10 Force max component initial, final = 0.834208 1.44113e-10 Final line search alpha, max atom move = 1 1.44113e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77562 | 0.77562 | 0.77562 | 0.0 | 82.32 Neigh | 0.052923 | 0.052923 | 0.052923 | 0.0 | 5.62 Comm | 0.0288 | 0.0288 | 0.0288 | 0.0 | 3.06 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.10 Other | | 0.08376 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 107 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413608 -515.11018 -515.11018 -429.12813 84.53839 -95.34725 -1276.5755 -515.11018 0 1413700 -515.11552 -515.11552 -34.409012 -15.166128 -15.001803 -73.059106 -515.11552 0 1413800 -515.11562 -515.11562 1.7718874 -1.615725 4.3063721 2.6250151 -515.11562 0 1413900 -515.11562 -515.11562 -0.39656935 -0.15252159 -0.2527823 -0.78440415 -515.11562 0 1414000 -515.11562 -515.11562 -0.014720155 -0.047674131 0.080351436 -0.07683777 -515.11562 0 1414100 -515.11562 -515.11562 -0.00093405188 -0.020338218 0.031820331 -0.014284268 -515.11562 0 1414200 -515.11562 -515.11562 -1.3438857e-05 -0.00067170236 0.00094352316 -0.00031213737 -515.11562 0 1414249 -515.11562 -515.11562 -0.00026110871 -0.00022229034 -0.00013838005 -0.00042265574 -515.11562 0 Loop time of 0.772198 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.110177837 -515.115624849 -515.115624849 Force two-norm initial, final = 1.06887 3.94617e-07 Force max component initial, final = 1.01238 3.35192e-07 Final line search alpha, max atom move = 1 3.35192e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61489 | 0.61489 | 0.61489 | 0.0 | 79.63 Neigh | 0.065916 | 0.065916 | 0.065916 | 0.0 | 8.54 Comm | 0.024629 | 0.024629 | 0.024629 | 0.0 | 3.19 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.09 Other | | 0.0659 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414249 -515.20513 -515.20513 -501.68278 96.208166 -71.714532 -1529.542 -515.20513 0 1414300 -515.21226 -515.21226 -96.347886 -85.77388 -173.30678 -29.963001 -515.21226 0 1414400 -515.21252 -515.21252 2.4977534 -7.3626972 2.4635723 12.392385 -515.21252 0 1414500 -515.21253 -515.21253 0.78816339 2.8856568 0.37124097 -0.89240763 -515.21253 0 1414600 -515.21253 -515.21253 0.68332629 0.65360595 0.82372 0.57265291 -515.21253 0 1414700 -515.21253 -515.21253 -0.48604447 -0.40224781 -1.0298779 -0.026007644 -515.21253 0 1414800 -515.21253 -515.21253 -0.056134852 -0.02863392 -0.040307828 -0.099462807 -515.21253 0 1414898 -515.21253 -515.21253 -0.017388813 -0.052554888 -0.01802487 0.018413317 -515.21253 0 Loop time of 0.752789 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.205126747 -515.212530608 -515.212530608 Force two-norm initial, final = 1.27439 5.21175e-05 Force max component initial, final = 1.21254 4.16407e-05 Final line search alpha, max atom move = 1 4.16407e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61723 | 0.61723 | 0.61723 | 0.0 | 81.99 Neigh | 0.045284 | 0.045284 | 0.045284 | 0.0 | 6.02 Comm | 0.02311 | 0.02311 | 0.02311 | 0.0 | 3.07 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.10 Other | | 0.0663 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1414898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414898 -515.31371 -515.31371 -568.15431 89.705997 -44.573488 -1749.5954 -515.31371 0 1414900 -515.31428 -515.31428 -239.86207 -389.2399 -379.98509 49.638785 -515.31428 0 1415000 -515.32315 -515.32315 32.435486 1.1684589 37.549054 58.588945 -515.32315 0 1415100 -515.32323 -515.32323 1.2051702 -0.72468568 2.7281506 1.6120457 -515.32323 0 1415200 -515.32323 -515.32323 -0.6993272 1.4262116 -4.4066766 0.88248341 -515.32323 0 1415300 -515.32323 -515.32323 -0.019579431 -0.01703581 0.0057614454 -0.047463929 -515.32323 0 1415400 -515.32323 -515.32323 -1.8886886e-05 4.3921786e-06 6.7279196e-05 -0.00012833203 -515.32323 0 1415457 -515.32323 -515.32323 4.2355847e-05 -9.1777568e-05 -0.00024245695 0.00046130206 -515.32323 0 Loop time of 0.656749 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.313713404 -515.323232014 -515.323232014 Force two-norm initial, final = 1.45317 4.22752e-07 Force max component initial, final = 1.38642 3.65578e-07 Final line search alpha, max atom move = 1 3.65578e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53444 | 0.53444 | 0.53444 | 0.0 | 81.38 Neigh | 0.043 | 0.043 | 0.043 | 0.0 | 6.55 Comm | 0.020606 | 0.020606 | 0.020606 | 0.0 | 3.14 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.10 Other | | 0.05794 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415457 -515.43492 -515.43492 -678.19328 34.972696 -10.538414 -2059.0141 -515.43492 0 1415500 -515.44695 -515.44695 -90.400014 122.523 -98.320542 -295.4025 -515.44695 0 1415600 -515.44773 -515.44773 2.8901613 20.501393 -14.229366 2.3984577 -515.44773 0 1415700 -515.44773 -515.44773 2.1056348 1.2492406 -2.2136788 7.2813426 -515.44773 0 1415800 -515.44773 -515.44773 -0.21385975 -0.07729012 -0.36215485 -0.20213427 -515.44773 0 1415900 -515.44773 -515.44773 -0.016885199 -0.013921584 -0.046213525 0.0094795133 -515.44773 0 1416000 -515.44773 -515.44773 -0.0015954944 -0.0012230618 -0.0016791777 -0.0018842438 -515.44773 0 1416100 -515.44773 -515.44773 -7.3933665e-05 -3.2823439e-05 1.2101866e-05 -0.00020107942 -515.44773 0 1416200 -515.44773 -515.44773 -6.6892575e-06 7.6177008e-05 -8.3411543e-05 -1.2833237e-05 -515.44773 0 1416300 -515.44773 -515.44773 1.6710126e-08 1.1365123e-07 -1.405494e-07 7.7028549e-08 -515.44773 0 1416315 -515.44773 -515.44773 -8.4261669e-10 7.4848569e-10 1.2955175e-10 -3.4058875e-09 -515.44773 0 Loop time of 0.947681 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.434923644 -515.44773204 -515.44773204 Force two-norm initial, final = 1.69936 4.25345e-12 Force max component initial, final = 1.63087 2.69805e-12 Final line search alpha, max atom move = 1 2.69805e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78997 | 0.78997 | 0.78997 | 0.0 | 83.36 Neigh | 0.042669 | 0.042669 | 0.042669 | 0.0 | 4.50 Comm | 0.028902 | 0.028902 | 0.028902 | 0.0 | 3.05 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.10 Other | | 0.08499 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1416315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416315 -515.571 -515.571 -743.89932 -73.492855 -13.349477 -2144.8556 -515.571 0 1416400 -515.58525 -515.58525 -13.324426 -24.666976 -3.1958082 -12.110493 -515.58525 0 1416500 -515.58534 -515.58534 0.83648877 1.897716 1.9197413 -1.307991 -515.58534 0 1416600 -515.58534 -515.58534 0.94642779 -0.29621376 1.6858959 1.4496012 -515.58534 0 1416700 -515.58534 -515.58534 -0.99321366 -0.91905852 -0.53743798 -1.5231445 -515.58534 0 1416800 -515.58534 -515.58534 0.028911049 0.48128883 0.1127007 -0.50725638 -515.58534 0 1416900 -515.58534 -515.58534 -0.00768643 0.00075659309 0.0050612377 -0.028877121 -515.58534 0 1417000 -515.58534 -515.58534 -0.00087877524 -0.0008056729 -0.00060965836 -0.0012209945 -515.58534 0 1417020 -515.58534 -515.58534 -2.2604828e-08 -1.8656877e-06 4.5596971e-07 1.3419035e-06 -515.58534 0 Loop time of 0.816986 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 = -515.570996503 -515.585338426 -515.585338426 Force two-norm initial, final = 1.77489 1.88262e-08 Force max component initial, final = 1.69793 4.37182e-09 Final line search alpha, max atom move = 1 4.37182e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67957 | 0.67957 | 0.67957 | 0.0 | 83.18 Neigh | 0.038512 | 0.038512 | 0.038512 | 0.0 | 4.71 Comm | 0.024852 | 0.024852 | 0.024852 | 0.0 | 3.04 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.10 Other | | 0.07312 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1417020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417020 -515.71756 -515.71756 -776.76208 -185.97249 0.83699477 -2145.1507 -515.71756 0 1417100 -515.73193 -515.73193 14.628952 24.888357 11.916993 7.0815059 -515.73193 0 1417200 -515.73211 -515.73211 0.88770927 -14.345915 8.2851125 8.7239301 -515.73211 0 1417300 -515.73212 -515.73212 0.59098082 2.266213 -1.3655362 0.87226556 -515.73212 0 1417400 -515.73212 -515.73212 -0.001058337 0.30058351 -0.069766398 -0.23399212 -515.73212 0 1417500 -515.73212 -515.73212 -0.048125977 0.041992652 -0.00083450789 -0.18553608 -515.73212 0 1417600 -515.73212 -515.73212 -0.056855213 -0.054584071 -0.050711274 -0.065270293 -515.73212 0 1417639 -515.73212 -515.73212 0.0092688257 0.035973915 0.010360747 -0.018528185 -515.73212 0 Loop time of 0.755069 on 1 procs for 619 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.717563252 -515.732119406 -515.732119406 Force two-norm initial, final = 1.78392 4.03037e-05 Force max component initial, final = 1.69717 2.84415e-05 Final line search alpha, max atom move = 1 2.84415e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59469 | 0.59469 | 0.59469 | 0.0 | 78.76 Neigh | 0.069688 | 0.069688 | 0.069688 | 0.0 | 9.23 Comm | 0.024988 | 0.024988 | 0.024988 | 0.0 | 3.31 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.09 Other | | 0.06487 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1417639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417639 -515.86441 -515.86441 -703.11415 -216.27885 96.05937 -1989.123 -515.86441 0 1417700 -515.87669 -515.87669 115.45895 -118.43997 312.81307 152.00373 -515.87669 0 1417800 -515.87705 -515.87705 -40.168004 -57.889354 -56.460014 -6.1546446 -515.87705 0 1417900 -515.87707 -515.87707 -0.29512819 1.4390292 -0.29502952 -2.0293843 -515.87707 0 1418000 -515.87707 -515.87707 -0.015865215 0.075650072 -0.028542741 -0.094702977 -515.87707 0 1418100 -515.87707 -515.87707 0.044743853 0.0082370169 0.11361861 0.01237593 -515.87707 0 1418191 -515.87707 -515.87707 0.00050458892 -0.0054788176 0.0047562446 0.0022363397 -515.87707 0 Loop time of 0.63606 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864413465 -515.877067754 -515.877067754 Force two-norm initial, final = 1.66203 6.19085e-06 Force max component initial, final = 1.57284 4.32961e-06 Final line search alpha, max atom move = 1 4.32961e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4992 | 0.4992 | 0.4992 | 0.0 | 78.48 Neigh | 0.061477 | 0.061477 | 0.061477 | 0.0 | 9.67 Comm | 0.021179 | 0.021179 | 0.021179 | 0.0 | 3.33 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.09 Other | | 0.05353 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418191 -515.99679 -515.99679 -594.26473 -286.19731 203.83305 -1700.4299 -515.99679 0 1418200 -516.00421 -516.00421 374.52976 536.35202 -71.108934 658.34618 -516.00421 0 1418300 -516.00604 -516.00604 2.3367068 -49.891951 23.104443 33.797628 -516.00604 0 1418400 -516.0061 -516.0061 -10.593642 -10.224359 -11.010552 -10.546016 -516.0061 0 1418500 -516.0061 -516.0061 0.89628324 1.6116491 1.8749393 -0.79773866 -516.0061 0 1418600 -516.00611 -516.00611 0.4666761 -0.66423134 0.84424471 1.2200149 -516.00611 0 1418700 -516.00611 -516.00611 -0.00015167139 0.0074819365 -0.0064286757 -0.001508275 -516.00611 0 1418713 -516.00611 -516.00611 -0.031231171 -0.03824533 -0.034181539 -0.021266643 -516.00611 0 Loop time of 0.646597 on 1 procs for 522 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.996787005 -516.006105287 -516.006105287 Force two-norm initial, final = 1.44099 4.9063e-05 Force max component initial, final = 1.34391 3.02134e-05 Final line search alpha, max atom move = 1 3.02134e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50175 | 0.50175 | 0.50175 | 0.0 | 77.60 Neigh | 0.067778 | 0.067778 | 0.067778 | 0.0 | 10.48 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 3.35 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.05471 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418713 -516.10023 -516.10023 -447.02946 -377.94852 318.39966 -1281.5395 -516.10023 0 1418800 -516.10554 -516.10554 -6.0251726 -8.4353201 -10.281051 0.6408532 -516.10554 0 1418900 -516.10555 -516.10555 0.3305842 -3.3860276 -0.86781815 5.2455983 -516.10555 0 1419000 -516.10555 -516.10555 0.14074617 0.21145839 0.13170659 0.079073534 -516.10555 0 1419100 -516.10555 -516.10555 0.014258947 0.10776794 0.13816066 -0.20315176 -516.10555 0 1419157 -516.10555 -516.10555 0.00021682945 0.00026144671 -5.6199947e-05 0.0004452416 -516.10555 0 Loop time of 0.484681 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 = -516.100230531 -516.105549379 -516.105549379 Force two-norm initial, final = 1.13621 4.58889e-07 Force max component initial, final = 1.01246 3.51807e-07 Final line search alpha, max atom move = 1 3.51807e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39454 | 0.39454 | 0.39454 | 0.0 | 81.40 Neigh | 0.033278 | 0.033278 | 0.033278 | 0.0 | 6.87 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 3.13 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.10 Other | | 0.04112 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 1419157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419157 -516.1639 -516.1639 -270.68384 -466.66645 426.12103 -771.50611 -516.1639 0 1419200 -516.1657 -516.1657 32.297652 81.590964 60.307947 -45.005956 -516.1657 0 1419300 -516.16586 -516.16586 0.044198439 -1.7110479 3.1231971 -1.2795538 -516.16586 0 1419400 -516.16586 -516.16586 -0.7992579 3.717122 -1.0254169 -5.0894788 -516.16586 0 1419500 -516.16587 -516.16587 0.13145596 0.20154747 0.31200181 -0.11918141 -516.16587 0 1419540 -516.16587 -516.16587 -0.00046751586 -0.002350928 0.0029291917 -0.0019808113 -516.16587 0 Loop time of 0.474591 on 1 procs for 383 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.163895425 -516.165865037 -516.165865037 Force two-norm initial, final = 0.813943 1.52671e-05 Force max component initial, final = 0.609348 3.19047e-06 Final line search alpha, max atom move = 1 3.19047e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37788 | 0.37788 | 0.37788 | 0.0 | 79.62 Neigh | 0.039472 | 0.039472 | 0.039472 | 0.0 | 8.32 Comm | 0.01526 | 0.01526 | 0.01526 | 0.0 | 3.22 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.10 Other | | 0.04142 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 1419540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419540 -516.18455 -516.18455 -86.682361 -525.98697 509.0167 -243.07681 -516.18455 0 1419600 -516.18483 -516.18483 1.6394781 -1.2383243 4.2958904 1.8608681 -516.18483 0 1419700 -516.18484 -516.18484 -0.16688474 -0.22234387 -0.11386414 -0.16444621 -516.18484 0 1419800 -516.18484 -516.18484 0.092255209 0.021080024 0.1913279 0.064357709 -516.18484 0 1419835 -516.18484 -516.18484 -0.052820986 -0.056145356 -0.054930406 -0.047387195 -516.18484 0 Loop time of 0.313098 on 1 procs for 295 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.184545693 -516.184837117 -516.184837117 Force two-norm initial, final = 0.612513 8.59108e-05 Force max component initial, final = 0.415368 4.43462e-05 Final line search alpha, max atom move = 1 4.43462e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26563 | 0.26563 | 0.26563 | 0.0 | 84.84 Neigh | 0.010401 | 0.010401 | 0.010401 | 0.0 | 3.32 Comm | 0.0091782 | 0.0091782 | 0.0091782 | 0.0 | 2.93 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.09 Other | | 0.02754 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1419835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419835 -516.16768 -516.16768 79.236942 -537.15434 552.60981 222.25536 -516.16768 0 1419900 -516.16795 -516.16795 -3.1462162 -8.7319733 4.390416 -5.0970913 -516.16795 0 1420000 -516.16795 -516.16795 0.46174734 0.94224931 0.050551417 0.39244128 -516.16795 0 1420100 -516.16795 -516.16795 0.15317069 -0.2308767 0.068707719 0.62168106 -516.16795 0 1420200 -516.16795 -516.16795 -0.099526353 -0.20939355 0.013333718 -0.10251923 -516.16795 0 1420300 -516.16795 -516.16795 -0.0024585504 0.0050877968 -0.011927448 -0.00053599973 -516.16795 0 1420314 -516.16795 -516.16795 -0.00034035979 -0.0054988276 0.00084360467 0.0036341435 -516.16795 0 Loop time of 0.553612 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.167681789 -516.167947931 -516.167947931 Force two-norm initial, final = 0.636147 5.30105e-06 Force max component initial, final = 0.43637 4.34358e-06 Final line search alpha, max atom move = 1 4.34358e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47506 | 0.47506 | 0.47506 | 0.0 | 85.81 Neigh | 0.009939 | 0.009939 | 0.009939 | 0.0 | 1.80 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 2.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.10 Other | | 0.05187 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1420314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420314 -516.17499 -516.17499 -31.764179 -5.3387172 1.5759772 -91.529798 -516.17499 0 1420400 -516.17501 -516.17501 -1.2600025 -2.0016501 -0.24079574 -1.5375618 -516.17501 0 1420500 -516.17501 -516.17501 -0.14107842 -0.69096449 -0.30900401 0.57673324 -516.17501 0 1420600 -516.17501 -516.17501 0.68130906 0.6462579 0.023386112 1.3742832 -516.17501 0 1420700 -516.17501 -516.17501 -0.0028068599 0.0019574974 -0.0036536485 -0.0067244287 -516.17501 0 1420729 -516.17501 -516.17501 0.0023727846 0.0030741958 0.0020375293 0.0020066287 -516.17501 0 Loop time of 0.479435 on 1 procs for 415 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.17498844 -516.175014756 -516.175014756 Force two-norm initial, final = 0.076466 4.28403e-06 Force max component initial, final = 0.07228 2.42761e-06 Final line search alpha, max atom move = 1 2.42761e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41284 | 0.41284 | 0.41284 | 0.0 | 86.11 Neigh | 0.0074358 | 0.0074358 | 0.0074358 | 0.0 | 1.55 Comm | 0.013792 | 0.013792 | 0.013792 | 0.0 | 2.88 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.10 Other | | 0.04481 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1420729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420729 -516.13276 -516.13276 203.5786 -499.43366 558.76919 551.40028 -516.13276 0 1420800 -516.13375 -516.13375 9.2324566 7.6104564 10.955176 9.1317373 -516.13375 0 1420900 -516.13377 -516.13377 -0.9404431 -3.1886045 -0.84928875 1.2165639 -516.13377 0 1421000 -516.13377 -516.13377 0.61111757 0.83517325 0.20000793 0.79817152 -516.13377 0 1421100 -516.13377 -516.13377 0.0014919674 -0.0037566463 0.0095129132 -0.0012803648 -516.13377 0 1421200 -516.13377 -516.13377 -1.3991432e-05 0.00087373069 0.00026571849 -0.0011814235 -516.13377 0 1421300 -516.13377 -516.13377 9.2915225e-07 9.6445545e-07 8.5302911e-07 9.6997219e-07 -516.13377 0 1421392 -516.13377 -516.13377 1.204153e-08 3.6801375e-09 1.2919375e-08 1.9525078e-08 -516.13377 0 Loop time of 0.728081 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.132759779 -516.133767753 -516.133767753 Force two-norm initial, final = 0.749241 2.35213e-11 Force max component initial, final = 0.441245 1.54176e-11 Final line search alpha, max atom move = 1 1.54176e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61929 | 0.61929 | 0.61929 | 0.0 | 85.06 Neigh | 0.021435 | 0.021435 | 0.021435 | 0.0 | 2.94 Comm | 0.02122 | 0.02122 | 0.02122 | 0.0 | 2.91 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.09 Other | | 0.06532 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421392 -516.07721 -516.07721 288.30689 -410.1192 520.76724 754.27262 -516.07721 0 1421400 -516.07843 -516.07843 66.909918 139.71268 -23.126921 84.143992 -516.07843 0 1421500 -516.07892 -516.07892 -7.235602 -6.6822718 4.8618651 -19.886399 -516.07892 0 1421600 -516.07894 -516.07894 0.65775615 2.9529138 2.5783645 -3.5580098 -516.07894 0 1421700 -516.07894 -516.07894 -0.037146067 3.6128617 0.31277729 -4.0370772 -516.07894 0 1421800 -516.07894 -516.07894 0.036787615 0.059654004 -0.059541368 0.11025021 -516.07894 0 1421900 -516.07894 -516.07894 0.087110109 0.13058565 0.11551543 0.015229243 -516.07894 0 1422000 -516.07894 -516.07894 0.0062074655 0.00059686828 -0.011569264 0.029594792 -516.07894 0 1422100 -516.07894 -516.07894 -0.0003016827 -0.0011571885 0.0050551298 -0.0048029894 -516.07894 0 1422200 -516.07894 -516.07894 -1.0996425e-05 -3.5377773e-05 1.645325e-05 -1.4064754e-05 -516.07894 0 1422300 -516.07894 -516.07894 -7.4088249e-09 -1.970896e-08 6.7804989e-10 -3.1955646e-09 -516.07894 0 1422373 -516.07894 -516.07894 6.7219501e-09 -1.1085261e-08 1.7175624e-08 1.4075487e-08 -516.07894 0 Loop time of 1.10913 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.077211417 -516.078942949 -516.078942949 Force two-norm initial, final = 0.817495 2.04412e-11 Force max component initial, final = 0.595696 1.35648e-11 Final line search alpha, max atom move = 1 1.35648e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93031 | 0.93031 | 0.93031 | 0.0 | 83.88 Neigh | 0.045326 | 0.045326 | 0.045326 | 0.0 | 4.09 Comm | 0.032821 | 0.032821 | 0.032821 | 0.0 | 2.96 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.10 Other | | 0.09936 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1422373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422373 -516.01947 -516.01947 332.54345 -283.46785 455.8087 825.28949 -516.01947 0 1422400 -516.0213 -516.0213 23.737647 49.74382 5.0182353 16.450885 -516.0213 0 1422500 -516.02146 -516.02146 -1.3043421 1.1709674 -6.4666575 1.3826637 -516.02146 0 1422600 -516.02146 -516.02146 1.9095841 0.61832775 1.7775568 3.3328677 -516.02146 0 1422700 -516.02146 -516.02146 -0.73630909 0.75066474 -1.1878477 -1.7717443 -516.02146 0 1422800 -516.02146 -516.02146 -0.028997657 -0.021967464 -0.062282241 -0.0027432655 -516.02146 0 1422883 -516.02146 -516.02146 -0.0038792539 -0.0040123181 -0.0068108124 -0.00081463134 -516.02146 0 Loop time of 0.602875 on 1 procs for 510 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.019474371 -516.021461007 -516.021461007 Force two-norm initial, final = 0.806406 9.07578e-06 Force max component initial, final = 0.651889 5.38032e-06 Final line search alpha, max atom move = 1 5.38032e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49291 | 0.49291 | 0.49291 | 0.0 | 81.76 Neigh | 0.036352 | 0.036352 | 0.036352 | 0.0 | 6.03 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 3.13 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.09 Other | | 0.05407 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1422883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422883 -515.96818 -515.96818 347.21414 -127.83985 375.78894 793.69334 -515.96818 0 1422900 -515.96967 -515.96967 -20.35015 -29.550808 -35.147011 3.6473694 -515.96967 0 1423000 -515.96995 -515.96995 -1.1188182 1.7423882 0.25543526 -5.354278 -515.96995 0 1423100 -515.96995 -515.96995 -0.34152112 -0.41964218 0.99582675 -1.6007479 -515.96995 0 1423200 -515.96995 -515.96995 0.042398858 -0.0090465282 0.30473375 -0.16849064 -515.96995 0 1423300 -515.96995 -515.96995 0.0011807715 0.017539867 0.02841755 -0.042415103 -515.96995 0 1423400 -515.96995 -515.96995 0.002602444 0.0021394694 0.0031405694 0.0025272934 -515.96995 0 1423403 -515.96995 -515.96995 0.0028280595 0.0019159848 0.0037754859 0.0027927076 -515.96995 0 Loop time of 0.610517 on 1 procs for 520 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.968175825 -515.969954869 -515.969954869 Force two-norm initial, final = 0.729156 5.81105e-06 Force max component initial, final = 0.627051 2.98328e-06 Final line search alpha, max atom move = 1 2.98328e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50308 | 0.50308 | 0.50308 | 0.0 | 82.40 Neigh | 0.033333 | 0.033333 | 0.033333 | 0.0 | 5.46 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 3.07 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.10 Other | | 0.05465 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1423403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423403 -515.92944 -515.92944 345.37797 53.280964 290.09555 692.75741 -515.92944 0 1423500 -515.93075 -515.93075 5.7524401 0.19648087 6.69637 10.364469 -515.93075 0 1423600 -515.93075 -515.93075 1.2350251 0.67089047 1.5112641 1.5229206 -515.93075 0 1423700 -515.93075 -515.93075 -0.40244229 -0.4811814 -1.0175519 0.29140646 -515.93075 0 1423800 -515.93075 -515.93075 0.019710714 -0.19235438 0.084758208 0.16672832 -515.93075 0 1423900 -515.93075 -515.93075 0.0021925498 -0.0037597225 0.0051545873 0.0051827845 -515.93075 0 1424000 -515.93075 -515.93075 1.821154e-05 -8.6901241e-05 2.4708712e-05 0.00011682715 -515.93075 0 1424073 -515.93075 -515.93075 -1.8534063e-05 -1.6047925e-05 -3.2435839e-05 -7.1184257e-06 -515.93075 0 Loop time of 0.762956 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.929442982 -515.930754083 -515.930754083 Force two-norm initial, final = 0.618378 2.92029e-08 Force max component initial, final = 0.547419 2.56363e-08 Final line search alpha, max atom move = 1 2.56363e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64705 | 0.64705 | 0.64705 | 0.0 | 84.81 Neigh | 0.023079 | 0.023079 | 0.023079 | 0.0 | 3.02 Comm | 0.022473 | 0.022473 | 0.022473 | 0.0 | 2.95 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.10 Other | | 0.06944 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1424073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424073 -515.90489 -515.90489 169.6942 -119.84304 170.98615 457.93951 -515.90489 0 1424100 -515.90534 -515.90534 -4.5785333 -13.635378 -21.008753 20.908531 -515.90534 0 1424200 -515.90541 -515.90541 -0.47614251 0.7187102 -0.90414329 -1.2429944 -515.90541 0 1424300 -515.90541 -515.90541 -0.010243579 -0.0050223409 0.024051551 -0.049759946 -515.90541 0 1424400 -515.90541 -515.90541 -0.0094453716 0.032899888 -0.026859591 -0.034376412 -515.90541 0 1424500 -515.90541 -515.90541 4.4366948e-06 3.6044891e-05 4.5545661e-05 -6.8280468e-05 -515.90541 0 1424562 -515.90541 -515.90541 2.6645762e-06 2.6990984e-06 2.6592823e-06 2.635348e-06 -515.90541 0 Loop time of 0.552456 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904888022 -515.905406786 -515.905406786 Force two-norm initial, final = 0.410504 3.85746e-09 Force max component initial, final = 0.36194 2.13361e-09 Final line search alpha, max atom move = 1 2.13361e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46357 | 0.46357 | 0.46357 | 0.0 | 83.91 Neigh | 0.022129 | 0.022129 | 0.022129 | 0.0 | 4.01 Comm | 0.016503 | 0.016503 | 0.016503 | 0.0 | 2.99 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04961 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1424562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424562 -515.89162 -515.89162 93.934655 -61.703841 76.794697 266.71311 -515.89162 0 1424600 -515.89175 -515.89175 -7.5586283 -3.8844578 -8.1495012 -10.641926 -515.89175 0 1424700 -515.89176 -515.89176 -0.080750921 0.48098806 -0.23462642 -0.48861439 -515.89176 0 1424800 -515.89176 -515.89176 0.031106837 -0.17132668 0.18140755 0.083239642 -515.89176 0 1424900 -515.89176 -515.89176 -0.0027739549 0.034812839 -0.016424029 -0.026710674 -515.89176 0 1425000 -515.89176 -515.89176 -0.00012885151 0.00026352961 -0.000277921 -0.00037216313 -515.89176 0 1425100 -515.89176 -515.89176 -5.0844246e-08 -3.686557e-07 -1.1994778e-07 3.3607073e-07 -515.89176 0 1425117 -515.89176 -515.89176 -1.8783214e-10 -9.8740174e-09 -6.4912899e-09 1.5801811e-08 -515.89176 0 Loop time of 0.639684 on 1 procs for 555 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891624816 -515.891764931 -515.891764931 Force two-norm initial, final = 0.229591 2.7009e-11 Force max component initial, final = 0.210823 1.24902e-11 Final line search alpha, max atom move = 1 1.24902e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54922 | 0.54922 | 0.54922 | 0.0 | 85.86 Neigh | 0.011826 | 0.011826 | 0.011826 | 0.0 | 1.85 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 2.88 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.10 Other | | 0.05947 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1425117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425117 -515.8904 -515.8904 36.542535 37.982802 -10.850732 82.495534 -515.8904 0 1425200 -515.89041 -515.89041 -0.87283526 -1.0036744 -0.79376156 -0.82106985 -515.89041 0 1425300 -515.89041 -515.89041 7.0461052e-05 0.028980922 -0.0038331282 -0.02493641 -515.89041 0 1425400 -515.89041 -515.89041 -0.0026361222 -0.0019698133 -0.0025675515 -0.0033710017 -515.89041 0 1425471 -515.89041 -515.89041 -1.5271554e-06 -3.7492172e-06 3.4320913e-06 -4.2643404e-06 -515.89041 0 Loop time of 0.390541 on 1 procs for 354 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890403342 -515.8904125 -515.8904125 Force two-norm initial, final = 0.0733021 7.05386e-08 Force max component initial, final = 0.0652122 1.59237e-08 Final line search alpha, max atom move = 1 1.59237e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34182 | 0.34182 | 0.34182 | 0.0 | 87.53 Neigh | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.32 Comm | 0.010899 | 0.010899 | 0.010899 | 0.0 | 2.79 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.10 Other | | 0.03611 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1425471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425471 -515.90085 -515.90085 -16.619795 136.13101 -95.291685 -90.698713 -515.90085 0 1425500 -515.90096 -515.90096 6.146507 8.1140334 3.7008276 6.6246598 -515.90096 0 1425600 -515.90096 -515.90096 0.14835449 -0.30973313 0.50464996 0.25014663 -515.90096 0 1425677 -515.90096 -515.90096 0.008486277 0.0070658096 -0.0017871511 0.020180173 -515.90096 0 Loop time of 0.237502 on 1 procs for 206 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900854999 -515.900964426 -515.900964426 Force two-norm initial, final = 0.160638 1.97628e-05 Force max component initial, final = 0.107613 1.59529e-05 Final line search alpha, max atom move = 1 1.59529e-05 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20256 | 0.20256 | 0.20256 | 0.0 | 85.29 Neigh | 0.0060337 | 0.0060337 | 0.0060337 | 0.0 | 2.54 Comm | 0.0073051 | 0.0073051 | 0.0073051 | 0.0 | 3.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.09 Other | | 0.02135 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1425677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425677 -515.9231 -515.9231 -170.24967 -9.9577065 -198.38142 -302.40987 -515.9231 0 1425700 -515.9236 -515.9236 -53.149924 -24.361687 -81.305612 -53.782473 -515.9236 0 1425800 -515.92363 -515.92363 0.76898657 5.1412226 -7.2699442 4.4356814 -515.92363 0 1425900 -515.92364 -515.92364 1.6196788 3.4787655 -0.82794443 2.2082155 -515.92364 0 1426000 -515.92364 -515.92364 0.43643046 -0.19196142 1.2097799 0.29147289 -515.92364 0 1426100 -515.92364 -515.92364 -0.017766309 -0.018728716 -0.017418208 -0.017152002 -515.92364 0 1426200 -515.92364 -515.92364 -1.0686411e-06 -8.3594749e-06 4.4004169e-06 7.5313469e-07 -515.92364 0 1426203 -515.92364 -515.92364 -5.442999e-05 -5.8721841e-05 -6.2492126e-05 -4.2076003e-05 -515.92364 0 Loop time of 0.578236 on 1 procs for 526 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.923101076 -515.923635871 -515.923635871 Force two-norm initial, final = 0.30983 8.72609e-08 Force max component initial, final = 0.239055 4.93954e-08 Final line search alpha, max atom move = 1 4.93954e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48855 | 0.48855 | 0.48855 | 0.0 | 84.49 Neigh | 0.020557 | 0.020557 | 0.020557 | 0.0 | 3.56 Comm | 0.016986 | 0.016986 | 0.016986 | 0.0 | 2.94 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.11 Other | | 0.0514 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1426203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426203 -515.95892 -515.95892 -217.19339 52.24236 -279.8054 -424.01714 -515.95892 0 1426300 -515.95988 -515.95988 8.040906 50.410619 -5.4962035 -20.791698 -515.95988 0 1426400 -515.95989 -515.95989 0.5343217 -1.923171 1.3472504 2.1788856 -515.95989 0 1426500 -515.95989 -515.95989 -0.094909186 -0.29703454 -0.67544606 0.68775304 -515.95989 0 1426600 -515.95989 -515.95989 -0.024998629 -0.039477236 -0.025741588 -0.0097770631 -515.95989 0 1426673 -515.95989 -515.95989 -0.0073312482 -0.0070853886 -0.0060564136 -0.0088519426 -515.95989 0 Loop time of 0.538061 on 1 procs for 470 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.958918055 -515.959888557 -515.959888557 Force two-norm initial, final = 0.433199 1.21707e-05 Force max component initial, final = 0.335148 6.99658e-06 Final line search alpha, max atom move = 1 6.99658e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44828 | 0.44828 | 0.44828 | 0.0 | 83.31 Neigh | 0.024204 | 0.024204 | 0.024204 | 0.0 | 4.50 Comm | 0.016359 | 0.016359 | 0.016359 | 0.0 | 3.04 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04861 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1426673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426673 -516.00356 -516.00356 -197.48438 211.61981 -346.0332 -458.03974 -516.00356 0 1426700 -516.00469 -516.00469 9.3803986 -3.1808581 43.125767 -11.803713 -516.00469 0 1426800 -516.00475 -516.00475 -1.5406149 -1.4670095 -1.561795 -1.5930403 -516.00475 0 1426900 -516.00475 -516.00475 -0.043768222 0.34915139 -0.64615126 0.1656952 -516.00475 0 1427000 -516.00475 -516.00475 0.11673692 0.097181155 0.041098157 0.21193146 -516.00475 0 1427100 -516.00475 -516.00475 -0.0002995911 0.0069259731 0.00090345015 -0.0087281966 -516.00475 0 Loop time of 0.542443 on 1 procs for 427 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 = -516.003562316 -516.004749508 -516.004749508 Force two-norm initial, final = 0.513463 9.30101e-06 Force max component initial, final = 0.361988 6.898e-06 Final line search alpha, max atom move = 1 6.898e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45657 | 0.45657 | 0.45657 | 0.0 | 84.17 Neigh | 0.01913 | 0.01913 | 0.01913 | 0.0 | 3.53 Comm | 0.017275 | 0.017275 | 0.017275 | 0.0 | 3.18 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.09 Other | | 0.04887 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1427100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427100 -516.05005 -516.05005 -154.21397 348.66998 -402.63791 -408.67399 -516.05005 0 1427200 -516.05114 -516.05114 10.0648 27.766775 -20.775419 23.203045 -516.05114 0 1427300 -516.05115 -516.05115 -0.2010994 0.11484503 -0.41900307 -0.29914015 -516.05115 0 1427400 -516.05115 -516.05115 0.030810761 0.022723545 0.0061640487 0.063544689 -516.05115 0 1427500 -516.05115 -516.05115 0.00064616326 -0.0022728357 0.0017399076 0.0024714178 -516.05115 0 1427600 -516.05115 -516.05115 2.7995439e-05 5.1249382e-05 6.6465411e-06 2.6090394e-05 -516.05115 0 1427655 -516.05115 -516.05115 2.0851471e-05 1.2332309e-05 3.0151557e-05 2.0070547e-05 -516.05115 0 Loop time of 0.669519 on 1 procs for 555 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.050047597 -516.051150304 -516.051150304 Force two-norm initial, final = 0.556084 3.04913e-08 Force max component initial, final = 0.322931 2.38262e-08 Final line search alpha, max atom move = 1 2.38262e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54124 | 0.54124 | 0.54124 | 0.0 | 80.84 Neigh | 0.04873 | 0.04873 | 0.04873 | 0.0 | 7.28 Comm | 0.02058 | 0.02058 | 0.02058 | 0.0 | 3.07 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.09 Other | | 0.05824 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1427655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427655 -516.0895 -516.0895 -76.397742 461.63676 -442.35314 -248.47685 -516.0895 0 1427700 -516.09016 -516.09016 8.2349036 23.399481 1.4369549 -0.13172479 -516.09016 0 1427800 -516.09018 -516.09018 -0.87462062 -0.85225097 -1.1109399 -0.66067098 -516.09018 0 1427900 -516.09018 -516.09018 -0.026163489 -0.02640953 -0.019701353 -0.032379584 -516.09018 0 1428000 -516.09018 -516.09018 -0.0011723553 -0.0014494922 -0.0015586202 -0.00050895353 -516.09018 0 1428002 -516.09018 -516.09018 -0.00035928426 -0.004319355 0.0061318327 -0.0028903306 -516.09018 0 Loop time of 0.384116 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.089497308 -516.090175837 -516.090175837 Force two-norm initial, final = 0.557798 6.3887e-06 Force max component initial, final = 0.364742 4.84546e-06 Final line search alpha, max atom move = 1 4.84546e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31399 | 0.31399 | 0.31399 | 0.0 | 81.74 Neigh | 0.025386 | 0.025386 | 0.025386 | 0.0 | 6.61 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 3.05 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.09 Other | | 0.03262 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1428002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428002 -516.11171 -516.11171 44.509354 545.10772 -456.31805 44.738391 -516.11171 0 1428100 -516.11191 -516.11191 -0.19710243 -0.27521335 -0.11458752 -0.20150641 -516.11191 0 1428200 -516.11191 -516.11191 -0.067488501 -0.031541388 -0.10584251 -0.065081601 -516.11191 0 1428237 -516.11191 -516.11191 0.037508268 -0.0092018665 0.064653852 0.057072818 -516.11191 0 Loop time of 0.249685 on 1 procs for 235 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.111705565 -516.111912887 -516.111912887 Force two-norm initial, final = 0.566409 8.91678e-05 Force max component initial, final = 0.430668 5.1094e-05 Final line search alpha, max atom move = 1 5.1094e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21939 | 0.21939 | 0.21939 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069776 | 0.0069776 | 0.0069776 | 0.0 | 2.79 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.11 Other | | 0.023 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1428237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428237 -516.10686 -516.10686 -25.468585 448.69138 -483.50219 -41.594952 -516.10686 0 1428300 -516.10695 -516.10695 0.43118174 0.43549775 0.23708229 0.62096519 -516.10695 0 1428400 -516.10695 -516.10695 0.17485436 0.33323602 0.1654236 0.025903459 -516.10695 0 1428500 -516.10695 -516.10695 0.0096760738 0.014677732 0.0050512402 0.0092992492 -516.10695 0 1428549 -516.10695 -516.10695 -0.0027059713 -0.0021591359 -0.0025881543 -0.0033706235 -516.10695 0 Loop time of 0.310976 on 1 procs for 312 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.10685973 -516.106951709 -516.106951709 Force two-norm initial, final = 0.52237 4.67476e-06 Force max component initial, final = 0.382004 2.66305e-06 Final line search alpha, max atom move = 1 2.66305e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27211 | 0.27211 | 0.27211 | 0.0 | 87.50 Neigh | 0.0024071 | 0.0024071 | 0.0024071 | 0.0 | 0.77 Comm | 0.0086498 | 0.0086498 | 0.0086498 | 0.0 | 2.78 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.10 Other | | 0.02741 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1428549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428549 -516.06731 -516.06731 45.326672 383.52567 -464.04471 216.49906 -516.06731 0 1428600 -516.06791 -516.06791 -2.2450861 4.009424 -7.4523475 -3.2923349 -516.06791 0 1428700 -516.06792 -516.06792 0.36008255 0.71445085 0.42924409 -0.0634473 -516.06792 0 1428800 -516.06792 -516.06792 0.47350762 0.53586832 0.30065838 0.58399615 -516.06792 0 1428900 -516.06792 -516.06792 0.10150262 0.074865983 0.08080659 0.14883528 -516.06792 0 1429000 -516.06792 -516.06792 -3.4604984e-05 -0.0071293139 0.0055320458 0.0014934532 -516.06792 0 1429016 -516.06792 -516.06792 -0.0011646761 0.0019081871 -0.0068584881 0.0014562728 -516.06792 0 Loop time of 0.498349 on 1 procs for 467 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.067310312 -516.067916423 -516.067916423 Force two-norm initial, final = 0.521801 5.86867e-06 Force max component initial, final = 0.366626 5.42007e-06 Final line search alpha, max atom move = 1 5.42007e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42922 | 0.42922 | 0.42922 | 0.0 | 86.13 Neigh | 0.010271 | 0.010271 | 0.010271 | 0.0 | 2.06 Comm | 0.014102 | 0.014102 | 0.014102 | 0.0 | 2.83 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.10 Other | | 0.04415 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1429016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429016 -515.98944 -515.98944 251.53555 348.75867 -390.78268 796.63065 -515.98944 0 1429100 -515.99236 -515.99236 -18.176327 16.676727 24.627735 -95.833442 -515.99236 0 1429200 -515.9924 -515.9924 -0.12894185 -1.9188449 0.24363278 1.2883865 -515.9924 0 1429300 -515.9924 -515.9924 -0.56035689 0.81168287 -0.57683247 -1.9159211 -515.9924 0 1429400 -515.9924 -515.9924 -0.048499528 -0.078784105 0.05640988 -0.12312436 -515.9924 0 1429500 -515.9924 -515.9924 -0.00083951243 0.00070141698 0.00076460348 -0.0039845577 -515.9924 0 1429600 -515.9924 -515.9924 -3.1053889e-07 3.2984471e-06 1.1592807e-06 -5.3893444e-06 -515.9924 0 1429700 -515.9924 -515.9924 -5.8866075e-08 -1.2155709e-07 -1.9256795e-07 1.3752682e-07 -515.9924 0 1429702 -515.9924 -515.9924 -6.1805952e-08 -4.4164672e-08 -7.6488067e-08 -6.4765117e-08 -515.9924 0 Loop time of 0.721696 on 1 procs for 686 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.989435952 -515.9923961 -515.9923961 Force two-norm initial, final = 0.802514 1.06855e-10 Force max component initial, final = 0.629414 6.04546e-11 Final line search alpha, max atom move = 1 6.04546e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61641 | 0.61641 | 0.61641 | 0.0 | 85.41 Neigh | 0.020925 | 0.020925 | 0.020925 | 0.0 | 2.90 Comm | 0.020695 | 0.020695 | 0.020695 | 0.0 | 2.87 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.09 Other | | 0.06285 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1429702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429702 -515.8787 -515.8787 439.74804 277.63261 -293.31891 1334.9304 -515.8787 0 1429800 -515.8854 -515.8854 10.877476 -1.1294297 21.975308 11.786548 -515.8854 0 1429900 -515.88541 -515.88541 2.0961691 1.4605427 -0.77259027 5.6005549 -515.88541 0 1430000 -515.88542 -515.88542 0.021774711 0.028235432 0.0027561916 0.034332508 -515.88542 0 1430100 -515.88542 -515.88542 -0.004995253 -0.0032469032 -0.0024838975 -0.0092549583 -515.88542 0 1430200 -515.88542 -515.88542 2.6511574e-05 -0.00034477695 0.00046765061 -4.3338939e-05 -515.88542 0 1430300 -515.88542 -515.88542 -2.3503673e-06 -2.4998946e-06 -1.1721276e-06 -3.3790798e-06 -515.88542 0 1430313 -515.88542 -515.88542 1.1874622e-08 -2.1719604e-07 -1.4405136e-07 3.9687126e-07 -515.88542 0 Loop time of 0.668838 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 = -515.878702615 -515.885415055 -515.885415055 Force two-norm initial, final = 1.17693 9.33052e-10 Force max component initial, final = 1.0549 3.13575e-10 Final line search alpha, max atom move = 1 3.13575e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55773 | 0.55773 | 0.55773 | 0.0 | 83.39 Neigh | 0.032546 | 0.032546 | 0.032546 | 0.0 | 4.87 Comm | 0.020172 | 0.020172 | 0.020172 | 0.0 | 3.02 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.09 Other | | 0.05765 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1430313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430313 -515.74709 -515.74709 588.57695 197.67706 -187.44567 1755.4995 -515.74709 0 1430400 -515.75752 -515.75752 16.077364 15.933715 2.5187882 29.779587 -515.75752 0 1430500 -515.75758 -515.75758 7.5590723 3.4066355 5.7105654 13.560016 -515.75758 0 1430600 -515.75758 -515.75758 -0.36047619 -0.64936602 0.093202198 -0.52526473 -515.75758 0 1430700 -515.75758 -515.75758 -0.057238425 -0.62616691 0.22858808 0.22586356 -515.75758 0 1430800 -515.75758 -515.75758 -0.0032560347 -0.03106433 -0.011396683 0.032692908 -515.75758 0 1430840 -515.75758 -515.75758 -0.0020118856 -0.0031683769 -0.0043638147 0.0014965347 -515.75758 0 Loop time of 0.596723 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.747092083 -515.757578905 -515.757578905 Force two-norm initial, final = 1.49578 5.44248e-06 Force max component initial, final = 1.38765 3.451e-06 Final line search alpha, max atom move = 1 3.451e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48552 | 0.48552 | 0.48552 | 0.0 | 81.37 Neigh | 0.04178 | 0.04178 | 0.04178 | 0.0 | 7.00 Comm | 0.018336 | 0.018336 | 0.018336 | 0.0 | 3.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.09 Other | | 0.05041 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430840 -515.60835 -515.60835 690.0069 136.62489 -85.605777 2019.0016 -515.60835 0 1430900 -515.62114 -515.62114 -22.095407 5.1395519 -48.819579 -22.606195 -515.62114 0 1431000 -515.62141 -515.62141 1.9194175 3.2832027 2.0596941 0.41535561 -515.62141 0 1431100 -515.62141 -515.62141 0.075240206 -0.3754402 0.62756955 -0.026408739 -515.62141 0 1431200 -515.62141 -515.62141 -0.03399542 -0.036973201 -0.036329966 -0.028683093 -515.62141 0 1431300 -515.62141 -515.62141 6.3095044e-05 7.3789994e-05 0.00053115868 -0.00041566354 -515.62141 0 1431400 -515.62141 -515.62141 -1.9529099e-08 9.0948031e-08 1.527497e-07 -3.0228503e-07 -515.62141 0 1431484 -515.62141 -515.62141 6.0522034e-09 7.2327187e-10 5.4533472e-09 1.1979991e-08 -515.62141 0 Loop time of 0.727154 on 1 procs for 644 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.608354863 -515.621411906 -515.621411906 Force two-norm initial, final = 1.70113 1.67926e-11 Force max component initial, final = 1.59657 9.47232e-12 Final line search alpha, max atom move = 1 9.47232e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5984 | 0.5984 | 0.5984 | 0.0 | 82.29 Neigh | 0.044201 | 0.044201 | 0.044201 | 0.0 | 6.08 Comm | 0.021903 | 0.021903 | 0.021903 | 0.0 | 3.01 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.10 Other | | 0.0618 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431484 -515.47443 -515.47443 748.86438 113.92939 5.9857488 2126.678 -515.47443 0 1431500 -515.48687 -515.48687 -112.99777 288.85125 -345.02641 -282.81816 -515.48687 0 1431600 -515.48837 -515.48837 -8.7213411 -0.040418341 -19.94958 -6.1740248 -515.48837 0 1431700 -515.48838 -515.48838 0.15113229 0.53259074 0.10022956 -0.17942342 -515.48838 0 1431800 -515.48838 -515.48838 -0.10080232 -0.045845312 -0.040013697 -0.21654795 -515.48838 0 1431900 -515.48838 -515.48838 0.056492489 0.29558359 -0.15569859 0.029592468 -515.48838 0 1431929 -515.48838 -515.48838 -0.002874791 0.0067224834 -0.0075414575 -0.007805399 -515.48838 0 Loop time of 0.574297 on 1 procs for 445 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 = -515.474427237 -515.488383452 -515.488383452 Force two-norm initial, final = 1.78489 1.45543e-05 Force max component initial, final = 1.68252 6.17476e-06 Final line search alpha, max atom move = 1 6.17476e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4744 | 0.4744 | 0.4744 | 0.0 | 82.61 Neigh | 0.038233 | 0.038233 | 0.038233 | 0.0 | 6.66 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 2.84 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.04477 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1431929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431929 -515.35118 -515.35118 613.787 -123.32656 -41.940068 2006.6276 -515.35118 0 1432000 -515.36312 -515.36312 24.482851 33.756486 36.28091 3.4111578 -515.36312 0 1432100 -515.36328 -515.36328 -1.0897873 -0.11934001 -0.16194117 -2.9880806 -515.36328 0 1432200 -515.36328 -515.36328 -0.60688721 2.211279 -1.4841766 -2.5477641 -515.36328 0 1432300 -515.36328 -515.36328 0.10642675 0.077566822 0.15517351 0.08653991 -515.36328 0 1432400 -515.36328 -515.36328 0.00014427633 0.00070134566 -0.00052456652 0.00025604984 -515.36328 0 1432500 -515.36328 -515.36328 2.3458963e-05 3.5404904e-05 2.5763357e-05 9.2086277e-06 -515.36328 0 1432514 -515.36328 -515.36328 6.5814266e-06 1.4229065e-05 -1.0554675e-05 1.6069889e-05 -515.36328 0 Loop time of 0.700175 on 1 procs for 585 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.351182025 -515.363283723 -515.363283723 Force two-norm initial, final = 1.68286 1.90677e-08 Force max component initial, final = 1.58839 1.27188e-08 Final line search alpha, max atom move = 1 1.27188e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5608 | 0.5608 | 0.5608 | 0.0 | 80.09 Neigh | 0.058349 | 0.058349 | 0.058349 | 0.0 | 8.33 Comm | 0.020874 | 0.020874 | 0.020874 | 0.0 | 2.98 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.09 Other | | 0.05936 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1432514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432514 -515.23775 -515.23775 583.49486 -140.26102 1.068211 1889.6774 -515.23775 0 1432600 -515.24821 -515.24821 163.97276 231.88365 78.626624 181.408 -515.24821 0 1432700 -515.24831 -515.24831 0.026431374 -4.8177944 0.77189428 4.1251942 -515.24831 0 1432800 -515.24831 -515.24831 1.7048216 0.86837065 4.0009985 0.24509567 -515.24831 0 1432900 -515.24831 -515.24831 -0.71562554 -0.72891537 -0.79346781 -0.62449344 -515.24831 0 1433000 -515.24831 -515.24831 0.016887297 -0.030898755 -0.035925289 0.11748594 -515.24831 0 1433100 -515.24831 -515.24831 0.010603964 0.018968585 0.013913918 -0.0010706117 -515.24831 0 1433134 -515.24831 -515.24831 0.00041655953 0.0057696732 0.0006269915 -0.0051469861 -515.24831 0 Loop time of 0.809837 on 1 procs for 620 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 = -515.237745299 -515.248312202 -515.248312202 Force two-norm initial, final = 1.58374 7.00462e-06 Force max component initial, final = 1.4965 4.57189e-06 Final line search alpha, max atom move = 1 4.57189e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67709 | 0.67709 | 0.67709 | 0.0 | 83.61 Neigh | 0.039673 | 0.039673 | 0.039673 | 0.0 | 4.90 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 2.68 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.08 Other | | 0.07056 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1433134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433134 -515.13783 -515.13783 537.65719 -133.33421 34.127348 1712.1784 -515.13783 0 1433200 -515.14628 -515.14628 36.832258 -50.212961 97.417267 63.292467 -515.14628 0 1433300 -515.14646 -515.14646 0.72984834 1.0115674 0.5226311 0.65534653 -515.14646 0 1433400 -515.14646 -515.14646 -1.8859876 -2.7887979 -0.085205267 -2.7839597 -515.14646 0 1433500 -515.14646 -515.14646 -0.036605199 -0.13607744 -0.036672022 0.062933866 -515.14646 0 1433600 -515.14646 -515.14646 -0.008344061 -0.0037077437 -0.010860199 -0.010464241 -515.14646 0 1433700 -515.14646 -515.14646 -0.0012121515 -6.5263924e-05 -0.0021496336 -0.0014215568 -515.14646 0 1433800 -515.14646 -515.14646 -2.1819232e-05 -4.541979e-05 2.4324013e-05 -4.436192e-05 -515.14646 0 1433802 -515.14646 -515.14646 -5.8732818e-06 -3.9796402e-05 6.030584e-07 2.1573498e-05 -515.14646 0 Loop time of 0.904212 on 1 procs for 668 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 = -515.137831934 -515.146459613 -515.146459613 Force two-norm initial, final = 1.43428 3.74597e-08 Force max component initial, final = 1.35653 3.15472e-08 Final line search alpha, max atom move = 1 3.15472e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7752 | 0.7752 | 0.7752 | 0.0 | 85.73 Neigh | 0.037816 | 0.037816 | 0.037816 | 0.0 | 4.18 Comm | 0.022963 | 0.022963 | 0.022963 | 0.0 | 2.54 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.08 Other | | 0.06738 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1433802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433802 -515.05269 -515.05269 485.17991 -106.11847 61.208396 1500.4498 -515.05269 0 1433900 -515.05932 -515.05932 -32.295357 -54.175303 -35.651468 -7.0592992 -515.05932 0 1434000 -515.05934 -515.05934 -0.4671715 -2.1692018 -0.64938644 1.4170737 -515.05934 0 1434100 -515.05934 -515.05934 -0.94034877 -0.53247039 -0.062949586 -2.2256263 -515.05934 0 1434200 -515.05934 -515.05934 0.20666827 0.11829403 0.31628027 0.18543051 -515.05934 0 1434300 -515.05934 -515.05934 0.04939895 -0.049764625 0.16939938 0.028562092 -515.05934 0 1434343 -515.05934 -515.05934 -0.0085297121 -0.019005285 0.011633325 -0.018217176 -515.05934 0 Loop time of 1.14318 on 1 procs for 541 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 = -515.052694853 -515.059337897 -515.059337897 Force two-norm initial, final = 1.25616 3.54151e-05 Force max component initial, final = 1.18929 1.50712e-05 Final line search alpha, max atom move = 1 1.50712e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9745 | 0.9745 | 0.9745 | 0.0 | 85.24 Neigh | 0.032374 | 0.032374 | 0.032374 | 0.0 | 2.83 Comm | 0.041037 | 0.041037 | 0.041037 | 0.0 | 3.59 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.05 Other | | 0.09456 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1434343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434343 -514.98292 -514.98292 431.85726 -62.122397 84.79033 1272.9038 -514.98292 0 1434400 -514.98762 -514.98762 12.533083 1.656256 9.710761 26.232232 -514.98762 0 1434500 -514.98774 -514.98774 0.21744145 0.28139475 -0.0095065101 0.38043612 -514.98774 0 1434600 -514.98774 -514.98774 -0.50809501 -0.64482521 -0.31212809 -0.56733172 -514.98774 0 1434700 -514.98774 -514.98774 0.046053753 0.20509492 0.085483402 -0.15241706 -514.98774 0 1434800 -514.98774 -514.98774 0.0017122674 0.0064814759 -0.010803152 0.0094584783 -514.98774 0 1434900 -514.98774 -514.98774 0.00021077959 0.00028473289 0.00010617712 0.00024142875 -514.98774 0 1434919 -514.98774 -514.98774 -2.918878e-05 -3.4863108e-05 -8.5723655e-06 -4.4130868e-05 -514.98774 0 Loop time of 0.8599 on 1 procs for 576 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 = -514.982916724 -514.987743311 -514.987743311 Force two-norm initial, final = 1.06517 4.53516e-08 Force max component initial, final = 1.00933 3.49925e-08 Final line search alpha, max atom move = 1 3.49925e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74579 | 0.74579 | 0.74579 | 0.0 | 86.73 Neigh | 0.031193 | 0.031193 | 0.031193 | 0.0 | 3.63 Comm | 0.020631 | 0.020631 | 0.020631 | 0.0 | 2.40 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.08 Other | | 0.0615 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1434919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434919 -514.92878 -514.92878 382.36755 -2.7051292 107.37104 1042.4367 -514.92878 0 1435000 -514.93202 -514.93202 -10.603772 -38.92585 -12.288846 19.403381 -514.93202 0 1435100 -514.93207 -514.93207 0.63785728 -0.30647287 3.3907889 -1.1707442 -514.93207 0 1435200 -514.93207 -514.93207 -0.99692787 -2.1788925 -2.0731051 1.2612139 -514.93207 0 1435300 -514.93207 -514.93207 -0.027040526 0.022775957 -0.11543666 0.011539126 -514.93207 0 1435400 -514.93207 -514.93207 0.00039674014 -0.0086619837 -0.0084594177 0.018311622 -514.93207 0 Loop time of 0.594005 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 = -514.928783584 -514.93206887 -514.93206887 Force two-norm initial, final = 0.873417 1.85382e-05 Force max component initial, final = 0.826875 1.45253e-05 Final line search alpha, max atom move = 1 1.45253e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47759 | 0.47759 | 0.47759 | 0.0 | 80.40 Neigh | 0.045295 | 0.045295 | 0.045295 | 0.0 | 7.63 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 3.14 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.09 Other | | 0.05187 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1435400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435400 -514.8902 -514.8902 283.61015 45.023408 29.085896 776.72116 -514.8902 0 1435500 -514.89203 -514.89203 -19.463777 -17.88128 -5.7479704 -34.76208 -514.89203 0 1435600 -514.89203 -514.89203 -0.21177483 3.0537388 -1.5180057 -2.1710575 -514.89203 0 1435700 -514.89203 -514.89203 -0.65832661 -0.70464406 -0.70777246 -0.5625633 -514.89203 0 1435800 -514.89203 -514.89203 -0.0073568234 -0.008575865 -0.026457308 0.012962703 -514.89203 0 1435900 -514.89203 -514.89203 -0.0011503867 -0.0010655987 -0.00093643433 -0.001449127 -514.89203 0 1436000 -514.89203 -514.89203 -2.0374361e-05 -2.6731956e-05 -5.1391097e-06 -2.9252018e-05 -514.89203 0 1436100 -514.89203 -514.89203 -5.847437e-07 5.0803293e-07 -3.3847188e-07 -1.9237922e-06 -514.89203 0 1436200 -514.89203 -514.89203 1.2325269e-08 2.4336881e-08 2.0470313e-08 -7.8313854e-09 -514.89203 0 1436242 -514.89203 -514.89203 -1.3621342e-08 -2.5063417e-08 -9.6386551e-09 -6.1619538e-09 -514.89203 0 Loop time of 1.02363 on 1 procs for 842 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 = -514.890199328 -514.892033561 -514.892033561 Force two-norm initial, final = 0.648974 3.29694e-11 Force max component initial, final = 0.616301 1.98914e-11 Final line search alpha, max atom move = 1 1.98914e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86867 | 0.86867 | 0.86867 | 0.0 | 84.86 Neigh | 0.032443 | 0.032443 | 0.032443 | 0.0 | 3.17 Comm | 0.027079 | 0.027079 | 0.027079 | 0.0 | 2.65 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.09 Other | | 0.09438 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436242 -514.86561 -514.86561 211.685 109.65929 -12.098533 537.49424 -514.86561 0 1436300 -514.86648 -514.86648 48.803165 22.308433 75.228711 48.872352 -514.86648 0 1436400 -514.8665 -514.8665 0.95930498 1.5482514 1.2192579 0.11040568 -514.8665 0 1436500 -514.8665 -514.8665 -0.45050772 0.22366766 -0.35936568 -1.2158251 -514.8665 0 1436600 -514.8665 -514.8665 0.12334557 0.23009173 -0.041503497 0.18144849 -514.8665 0 1436700 -514.8665 -514.8665 -0.010111102 -0.01231904 -0.0064123562 -0.01160191 -514.8665 0 1436800 -514.8665 -514.8665 -7.3241825e-06 -1.4714434e-05 -4.5241207e-05 3.7983094e-05 -514.8665 0 1436812 -514.8665 -514.8665 -8.4586937e-05 2.1568019e-05 -0.00066344438 0.00038811555 -514.8665 0 Loop time of 0.724437 on 1 procs for 570 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 = -514.865613901 -514.866501922 -514.866501922 Force two-norm initial, final = 0.456467 6.14143e-07 Force max component initial, final = 0.426582 5.26644e-07 Final line search alpha, max atom move = 1 5.26644e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61988 | 0.61988 | 0.61988 | 0.0 | 85.57 Neigh | 0.025717 | 0.025717 | 0.025717 | 0.0 | 3.55 Comm | 0.019226 | 0.019226 | 0.019226 | 0.0 | 2.65 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.08 Other | | 0.05889 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1436812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436812 -514.85338 -514.85338 70.977321 -30.773434 -10.334791 254.04019 -514.85338 0 1436900 -514.85358 -514.85358 2.7515228 1.7918651 4.336597 2.1261065 -514.85358 0 1437000 -514.85359 -514.85359 -0.31577154 0.2930093 0.20044872 -1.4407726 -514.85359 0 1437100 -514.85359 -514.85359 -0.16256174 -0.24704311 -0.2175386 -0.023103516 -514.85359 0 1437123 -514.85359 -514.85359 0.18015334 0.10892763 0.13856748 0.29296492 -514.85359 0 Loop time of 0.58413 on 1 procs for 311 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 = -514.853381653 -514.853585469 -514.853585469 Force two-norm initial, final = 0.213469 0.000281201 Force max component initial, final = 0.201653 0.000232548 Final line search alpha, max atom move = 1 0.000232548 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47642 | 0.47642 | 0.47642 | 0.0 | 81.56 Neigh | 0.032039 | 0.032039 | 0.032039 | 0.0 | 5.48 Comm | 0.010874 | 0.010874 | 0.010874 | 0.0 | 1.86 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.06 Other | | 0.06437 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1437123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437123 -514.85164 -514.85164 10.732006 3.6558309 -9.5800685 38.120257 -514.85164 0 1437200 -514.85164 -514.85164 0.40749102 0.58307132 0.31089999 0.32850174 -514.85164 0 1437242 -514.85164 -514.85164 0.038735249 0.050904447 0.033632347 0.031668952 -514.85164 0 Loop time of 0.122769 on 1 procs for 119 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.851637691 -514.851642263 -514.851642263 Force two-norm initial, final = 0.0327968 6.55869e-05 Force max component initial, final = 0.0302613 4.04101e-05 Final line search alpha, max atom move = 1 4.04101e-05 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10493 | 0.10493 | 0.10493 | 0.0 | 85.47 Neigh | 0.0032899 | 0.0032899 | 0.0032899 | 0.0 | 2.68 Comm | 0.0035734 | 0.0035734 | 0.0035734 | 0.0 | 2.91 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.10 Other | | 0.01083 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1437242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437242 -514.86057 -514.86057 -48.110893 37.56827 -9.0944304 -172.80652 -514.86057 0 1437300 -514.86067 -514.86067 10.567544 6.3626671 16.283172 9.0567937 -514.86067 0 1437400 -514.86067 -514.86067 -1.5728644 -3.5974416 0.67241493 -1.7935665 -514.86067 0 1437500 -514.86067 -514.86067 -2.6633251 -2.5687749 -4.2852838 -1.1359167 -514.86067 0 1437600 -514.86067 -514.86067 0.18687051 3.4808503 -0.61562916 -2.3046096 -514.86067 0 1437700 -514.86067 -514.86067 0.0018751724 -0.0041683448 -0.0092444046 0.019038267 -514.86067 0 1437800 -514.86067 -514.86067 0.00041658414 0.0004261828 0.00045851357 0.00036505605 -514.86067 0 1437900 -514.86067 -514.86067 -4.2352509e-06 -1.3398526e-05 -2.2279001e-05 2.2971774e-05 -514.86067 0 1438000 -514.86067 -514.86067 1.9592534e-07 1.4383944e-07 1.5389699e-07 2.900396e-07 -514.86067 0 1438032 -514.86067 -514.86067 -7.806457e-10 -2.8455239e-10 3.612732e-09 -5.6701167e-09 -514.86067 0 Loop time of 1.01221 on 1 procs for 790 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 = -514.860574759 -514.860672784 -514.860672784 Force two-norm initial, final = 0.147432 1.58071e-11 Force max component initial, final = 0.137182 4.50124e-12 Final line search alpha, max atom move = 1 4.50124e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88743 | 0.88743 | 0.88743 | 0.0 | 87.67 Neigh | 0.0081201 | 0.0081201 | 0.0081201 | 0.0 | 0.80 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 2.32 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.08 Other | | 0.09221 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1438032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438032 -514.88081 -514.88081 -151.89823 -34.392109 -8.1047562 -413.19782 -514.88081 0 1438100 -514.88137 -514.88137 0.30068567 -2.4765802 -1.4265125 4.8051498 -514.88137 0 1438200 -514.88138 -514.88138 -0.40582495 -0.085148605 0.80682174 -1.939148 -514.88138 0 1438300 -514.88138 -514.88138 0.40443676 1.1575108 0.20764709 -0.15184759 -514.88138 0 1438400 -514.88138 -514.88138 -0.90614377 -0.6653464 -1.0979104 -0.95517454 -514.88138 0 1438500 -514.88138 -514.88138 0.0013853734 -0.00050010157 0.0030439964 0.0016122252 -514.88138 0 1438600 -514.88138 -514.88138 1.2628753e-06 9.39689e-07 3.2956556e-06 -4.4671869e-07 -514.88138 0 1438637 -514.88138 -514.88138 1.2477367e-07 -3.1903082e-08 2.3747811e-07 1.6874598e-07 -514.88138 0 Loop time of 0.974755 on 1 procs for 605 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 = -514.880813736 -514.881380035 -514.881380035 Force two-norm initial, final = 0.345787 7.30312e-10 Force max component initial, final = 0.328 1.88486e-10 Final line search alpha, max atom move = 1 1.88486e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80463 | 0.80463 | 0.80463 | 0.0 | 82.55 Neigh | 0.057272 | 0.057272 | 0.057272 | 0.0 | 5.88 Comm | 0.033047 | 0.033047 | 0.033047 | 0.0 | 3.39 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.08 Other | | 0.07893 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1438637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438637 -514.91503 -514.91503 -228.14945 -47.125547 -5.3031156 -632.01968 -514.91503 0 1438700 -514.91631 -514.91631 8.615317 20.05318 52.461275 -46.668505 -514.91631 0 1438800 -514.91638 -514.91638 -2.7840698 -2.4505813 -3.553593 -2.3480352 -514.91638 0 1438900 -514.91638 -514.91638 -0.3120864 -1.7103505 -0.20042275 0.97451409 -514.91638 0 1439000 -514.91638 -514.91638 -0.10813732 -0.14863002 -0.046326294 -0.12945564 -514.91638 0 1439100 -514.91638 -514.91638 3.1573871e-05 0.00057441615 -0.00054788529 6.8190755e-05 -514.91638 0 1439200 -514.91638 -514.91638 4.0097387e-07 -7.751031e-07 8.1647681e-06 -6.1867434e-06 -514.91638 0 1439300 -514.91638 -514.91638 1.2469151e-08 9.4296768e-09 1.1803146e-08 1.6174631e-08 -514.91638 0 Loop time of 0.988186 on 1 procs for 663 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 = -514.915029931 -514.916377895 -514.916377895 Force two-norm initial, final = 0.528751 2.37792e-11 Force max component initial, final = 0.501636 1.28378e-11 Final line search alpha, max atom move = 1 1.28378e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80043 | 0.80043 | 0.80043 | 0.0 | 81.00 Neigh | 0.060872 | 0.060872 | 0.060872 | 0.0 | 6.16 Comm | 0.037512 | 0.037512 | 0.037512 | 0.0 | 3.80 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.08 Other | | 0.08848 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1439300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439300 -514.96396 -514.96396 -333.35893 -10.417147 -121.19251 -868.46713 -514.96396 0 1439400 -514.96656 -514.96656 -23.913258 -12.158582 -39.45794 -20.12325 -514.96656 0 1439500 -514.96657 -514.96657 -0.025543933 -0.24733401 0.11504047 0.055661746 -514.96657 0 1439600 -514.96657 -514.96657 -0.3441595 -0.66615221 -0.61625566 0.24992937 -514.96657 0 1439700 -514.96657 -514.96657 -0.014151345 -0.054927096 -0.0096950061 0.022168069 -514.96657 0 1439800 -514.96657 -514.96657 -0.00014452822 -0.00015911984 -0.00019451623 -7.9948599e-05 -514.96657 0 1439900 -514.96657 -514.96657 -6.0009626e-08 3.5250486e-08 1.8797187e-07 -4.0325123e-07 -514.96657 0 1439962 -514.96657 -514.96657 2.6501333e-08 1.2482919e-08 3.7064409e-08 2.995667e-08 -514.96657 0 Loop time of 0.904228 on 1 procs for 662 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 = -514.963955338 -514.966571459 -514.966571459 Force two-norm initial, final = 0.731301 4.14274e-11 Force max component initial, final = 0.689167 2.9405e-11 Final line search alpha, max atom move = 1 2.9405e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73353 | 0.73353 | 0.73353 | 0.0 | 81.12 Neigh | 0.034297 | 0.034297 | 0.034297 | 0.0 | 3.79 Comm | 0.03512 | 0.03512 | 0.03512 | 0.0 | 3.88 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.08 Other | | 0.1003 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439962 -515.02895 -515.02895 -374.93819 47.609893 -115.52188 -1056.9026 -515.02895 0 1440000 -515.03264 -515.03264 -16.064988 -42.285774 22.448371 -28.357561 -515.03264 0 1440100 -515.03287 -515.03287 11.439431 12.858192 13.259916 8.2001835 -515.03287 0 1440200 -515.03288 -515.03288 1.6800265 0.58328092 2.0832655 2.3735331 -515.03288 0 1440300 -515.03288 -515.03288 -0.069498848 -0.083976993 -0.076437254 -0.048082296 -515.03288 0 1440400 -515.03288 -515.03288 -0.083266118 -0.056113369 -0.10622543 -0.087459552 -515.03288 0 1440500 -515.03288 -515.03288 -0.0010962319 -0.00011791269 -0.0020020871 -0.0011686959 -515.03288 0 1440576 -515.03288 -515.03288 -0.00012025859 -0.00014434956 -9.3509897e-05 -0.00012291631 -515.03288 0 Loop time of 0.876368 on 1 procs for 614 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 = -515.028949397 -515.032882038 -515.032882038 Force two-norm initial, final = 0.888364 1.68169e-07 Force max component initial, final = 0.83845 1.14468e-07 Final line search alpha, max atom move = 1 1.14468e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72508 | 0.72508 | 0.72508 | 0.0 | 82.74 Neigh | 0.043915 | 0.043915 | 0.043915 | 0.0 | 5.01 Comm | 0.022639 | 0.022639 | 0.022639 | 0.0 | 2.58 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.08 Other | | 0.08389 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1440576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440576 -515.10951 -515.10951 -431.11014 84.500442 -93.577437 -1284.2534 -515.10951 0 1440600 -515.11428 -515.11428 93.984407 114.50917 76.038396 91.405654 -515.11428 0 1440700 -515.11499 -515.11499 -13.817086 -43.505498 -4.0054553 6.0596947 -515.11499 0 1440800 -515.115 -515.115 0.51351855 -0.530842 0.57816467 1.493233 -515.115 0 1440900 -515.115 -515.115 0.25349902 1.1302049 -0.3277974 -0.041910479 -515.115 0 1441000 -515.115 -515.115 0.13871959 0.27880993 0.18731196 -0.049963107 -515.115 0 1441100 -515.115 -515.115 0.062829036 0.099113477 0.036200164 0.053173466 -515.115 0 1441200 -515.115 -515.115 0.10172615 0.087504931 0.0093940025 0.2082795 -515.115 0 1441300 -515.115 -515.115 0.0071853488 -0.024717198 -0.068075921 0.11434917 -515.115 0 1441400 -515.115 -515.115 8.4006365e-05 -9.828185e-05 0.00037214325 -2.1842308e-05 -515.115 0 1441500 -515.115 -515.115 -1.2191016e-07 4.3400476e-08 -2.1178147e-07 -1.9734947e-07 -515.115 0 Loop time of 1.18557 on 1 procs for 924 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 = -515.109509076 -515.114998161 -515.114998161 Force two-norm initial, final = 1.07494 2.33397e-10 Force max component initial, final = 1.01846 1.67898e-10 Final line search alpha, max atom move = 1 1.67898e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 84.99 Neigh | 0.034561 | 0.034561 | 0.034561 | 0.0 | 2.92 Comm | 0.03028 | 0.03028 | 0.03028 | 0.0 | 2.55 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.08 Other | | 0.112 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441500 -515.20483 -515.20483 -503.83305 95.671289 -69.901715 -1537.2687 -515.20483 0 1441600 -515.21227 -515.21227 -23.910595 -57.519717 7.7622709 -21.974339 -515.21227 0 1441700 -515.21229 -515.21229 4.9571672 1.8289617 -1.0336192 14.076159 -515.21229 0 1441800 -515.2123 -515.2123 1.1213654 1.9112602 0.11470777 1.3381283 -515.2123 0 1441900 -515.2123 -515.2123 -0.1357065 0.35080784 -0.45633454 -0.30159281 -515.2123 0 1442000 -515.2123 -515.2123 -0.017620486 -0.15367698 0.046819645 0.05399588 -515.2123 0 1442100 -515.2123 -515.2123 -0.053064969 -0.014800987 -0.060685075 -0.083708844 -515.2123 0 1442118 -515.2123 -515.2123 -0.0032895248 -0.0012559384 0.0018222811 -0.010434917 -515.2123 0 Loop time of 0.88735 on 1 procs for 618 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 = -515.204833607 -515.212297552 -515.212297552 Force two-norm initial, final = 1.28054 2.81762e-05 Force max component initial, final = 1.21866 8.27267e-06 Final line search alpha, max atom move = 1 8.27267e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73 | 0.73 | 0.73 | 0.0 | 82.27 Neigh | 0.060047 | 0.060047 | 0.060047 | 0.0 | 6.77 Comm | 0.031884 | 0.031884 | 0.031884 | 0.0 | 3.59 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.08 Other | | 0.06458 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442118 -515.31383 -515.31383 -569.35931 89.360516 -42.62889 -1754.8096 -515.31383 0 1442200 -515.3233 -515.3233 7.388466 13.497956 11.984952 -3.3175095 -515.3233 0 1442300 -515.3234 -515.3234 -4.6918107 -6.2500741 -3.5496543 -4.2757037 -515.3234 0 1442400 -515.32341 -515.32341 0.32282875 1.109077 0.013742991 -0.15433379 -515.32341 0 1442500 -515.32341 -515.32341 -0.14190594 -0.11421127 -0.16325677 -0.14824977 -515.32341 0 1442600 -515.32341 -515.32341 -0.0065120434 -0.038927158 0.026519937 -0.0071289091 -515.32341 0 1442700 -515.32341 -515.32341 -7.2982568e-05 4.2267541e-05 -0.00020027792 -6.0937328e-05 -515.32341 0 1442800 -515.32341 -515.32341 -2.5791449e-06 1.0034951e-05 -1.6505527e-05 -1.2668585e-06 -515.32341 0 1442900 -515.32341 -515.32341 -3.008205e-07 -2.1774087e-07 -3.6218102e-07 -3.2253959e-07 -515.32341 0 1442904 -515.32341 -515.32341 1.8817894e-07 2.1183162e-07 2.2636794e-07 1.2633725e-07 -515.32341 0 Loop time of 1.03085 on 1 procs for 786 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 = -515.313829922 -515.323405967 -515.323405967 Force two-norm initial, final = 1.45745 2.65851e-10 Force max component initial, final = 1.39054 1.79307e-10 Final line search alpha, max atom move = 1 1.79307e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86939 | 0.86939 | 0.86939 | 0.0 | 84.34 Neigh | 0.044476 | 0.044476 | 0.044476 | 0.0 | 4.31 Comm | 0.026989 | 0.026989 | 0.026989 | 0.0 | 2.62 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.08 Other | | 0.08897 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1442904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442904 -515.43553 -515.43553 -681.07959 33.37075 -8.4017832 -2068.2077 -515.43553 0 1443000 -515.44834 -515.44834 -7.0861271 -4.8411656 -3.3820974 -13.035118 -515.44834 0 1443100 -515.44843 -515.44843 -4.8209647 6.9898243 -7.4016597 -14.051059 -515.44843 0 1443200 -515.44844 -515.44844 2.0483514 1.6325257 4.3872622 0.12526644 -515.44844 0 1443300 -515.44844 -515.44844 -0.0010906168 0.0037554556 -0.0034251193 -0.0036021868 -515.44844 0 1443400 -515.44844 -515.44844 -0.00017185796 0.0006439163 -8.4107398e-05 -0.0010753828 -515.44844 0 1443434 -515.44844 -515.44844 -0.0006754808 -0.00048992198 -0.0011792322 -0.00035728821 -515.44844 0 Loop time of 0.69411 on 1 procs for 530 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 = -515.435531802 -515.448435937 -515.448435937 Force two-norm initial, final = 1.70679 1.05183e-06 Force max component initial, final = 1.63815 9.33532e-07 Final line search alpha, max atom move = 1 9.33532e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56439 | 0.56439 | 0.56439 | 0.0 | 81.31 Neigh | 0.049828 | 0.049828 | 0.049828 | 0.0 | 7.18 Comm | 0.020166 | 0.020166 | 0.020166 | 0.0 | 2.91 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.05901 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1443434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443434 -515.57189 -515.57189 -750.9563 -82.207275 -16.776087 -2153.8855 -515.57189 0 1443500 -515.58598 -515.58598 -37.50525 134.84779 63.94404 -311.30758 -515.58598 0 1443600 -515.58634 -515.58634 -6.2546036 -10.884662 -6.2422777 -1.6368708 -515.58634 0 1443700 -515.58635 -515.58635 -2.5851559 -6.6985842 -1.5493993 0.49251589 -515.58635 0 1443800 -515.58635 -515.58635 1.8065236 3.7669702 -4.5729307 6.2255312 -515.58635 0 1443900 -515.58635 -515.58635 0.80689336 1.6544982 0.20421219 0.56196973 -515.58635 0 1444000 -515.58635 -515.58635 -0.12811626 -0.25989971 -0.006115666 -0.11833339 -515.58635 0 1444100 -515.58635 -515.58635 0.071595752 0.0060970205 0.12764746 0.081042776 -515.58635 0 1444200 -515.58635 -515.58635 -0.018050325 0.014523413 -0.051820823 -0.016853566 -515.58635 0 1444300 -515.58635 -515.58635 -3.9240581e-06 -1.158195e-05 -9.3597841e-06 9.1695602e-06 -515.58635 0 1444400 -515.58635 -515.58635 -2.1358834e-08 -2.1726919e-08 -7.611379e-08 3.3764208e-08 -515.58635 0 1444427 -515.58635 -515.58635 3.384506e-07 3.8628827e-07 3.7659648e-07 2.5246704e-07 -515.58635 0 Loop time of 1.79906 on 1 procs for 993 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 = -515.571885364 -515.58634977 -515.58634977 Force two-norm initial, final = 1.78269 4.77822e-10 Force max component initial, final = 1.70507 3.05572e-10 Final line search alpha, max atom move = 1 3.05572e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5095 | 1.5095 | 1.5095 | 0.0 | 83.90 Neigh | 0.063967 | 0.063967 | 0.063967 | 0.0 | 3.56 Comm | 0.044497 | 0.044497 | 0.044497 | 0.0 | 2.47 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.06 Other | | 0.1798 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 111 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444427 -515.71927 -515.71927 -777.68249 -186.30555 4.6419031 -2151.3838 -515.71927 0 1444500 -515.73381 -515.73381 -11.731226 21.589473 -2.7970273 -53.986123 -515.73381 0 1444600 -515.73391 -515.73391 -3.930735 7.615652 -10.441724 -8.966133 -515.73391 0 1444700 -515.73391 -515.73391 0.16448294 0.37967168 -0.11531013 0.22908727 -515.73391 0 1444800 -515.73391 -515.73391 0.39728902 0.21472732 -0.092147944 1.0692877 -515.73391 0 1444900 -515.73391 -515.73391 0.08370594 0.12833643 0.064696365 0.05808502 -515.73391 0 1445000 -515.73391 -515.73391 0.00043449466 -0.00068499109 0.0028912228 -0.00090274772 -515.73391 0 1445083 -515.73391 -515.73391 -0.00010208334 0.00070036903 -0.00048338002 -0.00052323902 -515.73391 0 Loop time of 0.723286 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 = -515.719270382 -515.733914286 -515.733914286 Force two-norm initial, final = 1.78916 1.15222e-06 Force max component initial, final = 1.70208 5.53717e-07 Final line search alpha, max atom move = 1 5.53717e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57894 | 0.57894 | 0.57894 | 0.0 | 80.04 Neigh | 0.059851 | 0.059851 | 0.059851 | 0.0 | 8.27 Comm | 0.023088 | 0.023088 | 0.023088 | 0.0 | 3.19 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.09 Other | | 0.06063 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 137 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445083 -515.86692 -515.86692 -704.50257 -217.83818 100.26242 -1995.932 -515.86692 0 1445100 -515.87801 -515.87801 42.959084 -34.105869 155.57575 7.4073711 -515.87801 0 1445200 -515.87965 -515.87965 29.312836 37.704642 49.503098 0.73076627 -515.87965 0 1445300 -515.87966 -515.87966 -0.33000089 -2.0654468 0.52204428 0.55339985 -515.87966 0 1445400 -515.87967 -515.87967 -0.26929344 -1.3165025 1.2260466 -0.71742447 -515.87967 0 1445500 -515.87967 -515.87967 0.089635139 1.4977169 2.9595056 -4.1883171 -515.87967 0 1445600 -515.87967 -515.87967 0.016499538 0.18843512 -0.020968204 -0.11796831 -515.87967 0 1445700 -515.87967 -515.87967 0.00053313492 0.00054031368 -0.00026098933 0.0013200804 -515.87967 0 1445800 -515.87967 -515.87967 1.0922173e-06 0.00016266132 -0.00015048203 -8.9026391e-06 -515.87967 0 1445900 -515.87967 -515.87967 -7.509579e-08 -1.5735927e-08 -4.286561e-08 -1.6668583e-07 -515.87967 0 1445971 -515.87967 -515.87967 3.453551e-08 5.1889565e-08 4.3833229e-08 7.8837372e-09 -515.87967 0 Loop time of 1.12739 on 1 procs for 888 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 = -515.866918474 -515.879666274 -515.879666274 Force two-norm initial, final = 1.66799 5.48553e-11 Force max component initial, final = 1.5782 4.1005e-11 Final line search alpha, max atom move = 1 4.1005e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94008 | 0.94008 | 0.94008 | 0.0 | 83.39 Neigh | 0.033724 | 0.033724 | 0.033724 | 0.0 | 2.99 Comm | 0.029121 | 0.029121 | 0.029121 | 0.0 | 2.58 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.08 Other | | 0.1233 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445971 -516.00012 -516.00012 -595.9999 -288.74025 208.61929 -1707.8787 -516.00012 0 1446000 -516.00877 -516.00877 223.21385 43.394808 384.06376 242.18299 -516.00877 0 1446100 -516.0095 -516.0095 -12.120501 7.5372855 -70.374997 26.476207 -516.0095 0 1446200 -516.00953 -516.00953 0.53548602 0.59930172 0.39921486 0.60794147 -516.00953 0 1446300 -516.00953 -516.00953 0.068475081 -0.0035378317 0.019179832 0.18978324 -516.00953 0 1446400 -516.00953 -516.00953 -1.4530968e-06 9.9121959e-05 -3.993072e-05 -6.3550529e-05 -516.00953 0 1446470 -516.00953 -516.00953 1.8175591e-08 2.0903279e-08 8.4697703e-09 2.5153725e-08 -516.00953 0 Loop time of 0.614752 on 1 procs for 499 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 = -516.000121694 -516.009530055 -516.009530055 Force two-norm initial, final = 1.44788 4.23703e-11 Force max component initial, final = 1.34978 1.98832e-11 Final line search alpha, max atom move = 1 1.98832e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51269 | 0.51269 | 0.51269 | 0.0 | 83.40 Neigh | 0.043385 | 0.043385 | 0.043385 | 0.0 | 7.06 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 2.67 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.07 Other | | 0.04175 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 1446470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446470 -516.10441 -516.10441 -449.02311 -381.28207 323.83463 -1289.6219 -516.10441 0 1446500 -516.10936 -516.10936 8.9297212 1.4517883 -5.6403815 30.977757 -516.10936 0 1446600 -516.1098 -516.1098 1.1187171 1.1471873 1.0794776 1.1294863 -516.1098 0 1446700 -516.10981 -516.10981 0.62562565 0.45622941 0.93519446 0.48545309 -516.10981 0 1446800 -516.10981 -516.10981 -0.022689389 -0.041231834 -0.043226168 0.016389834 -516.10981 0 1446900 -516.10981 -516.10981 0.0004404842 0.0008693451 0.0012267514 -0.00077464389 -516.10981 0 1446991 -516.10981 -516.10981 1.6235819e-08 5.4947397e-08 6.6446157e-08 -7.2686097e-08 -516.10981 0 Loop time of 0.548762 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.104414165 -516.109807032 -516.109807032 Force two-norm initial, final = 1.14424 9.57544e-11 Force max component initial, final = 1.01883 5.74323e-11 Final line search alpha, max atom move = 1 5.74323e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45642 | 0.45642 | 0.45642 | 0.0 | 83.17 Neigh | 0.026632 | 0.026632 | 0.026632 | 0.0 | 4.85 Comm | 0.016713 | 0.016713 | 0.016713 | 0.0 | 3.05 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.04838 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446991 -516.16891 -516.16891 -272.86515 -470.5606 432.03353 -780.06837 -516.16891 0 1447000 -516.17036 -516.17036 129.61825 91.940532 353.49799 -56.583757 -516.17036 0 1447100 -516.17091 -516.17091 -42.503854 -61.555603 -8.1678388 -57.788121 -516.17091 0 1447200 -516.17093 -516.17093 -2.2930775 -2.9231694 -3.183258 -0.77280514 -516.17093 0 1447300 -516.17093 -516.17093 0.6205358 1.023668 0.18536492 0.65257453 -516.17093 0 1447400 -516.17093 -516.17093 -0.01936517 -0.12536826 -0.21238412 0.27965688 -516.17093 0 1447500 -516.17093 -516.17093 0.083596077 0.078114754 0.082577478 0.090095999 -516.17093 0 1447577 -516.17093 -516.17093 -0.011476893 -0.0060784857 -0.037226252 0.0088740576 -516.17093 0 Loop time of 0.596125 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.168911144 -516.170928326 -516.170928326 Force two-norm initial, final = 0.822946 3.2173e-05 Force max component initial, final = 0.616103 2.93894e-05 Final line search alpha, max atom move = 1 2.93894e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48944 | 0.48944 | 0.48944 | 0.0 | 82.10 Neigh | 0.037949 | 0.037949 | 0.037949 | 0.0 | 6.37 Comm | 0.018219 | 0.018219 | 0.018219 | 0.0 | 3.06 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.09 Other | | 0.04985 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447577 -516.19033 -516.19033 -88.850115 -529.97376 515.2293 -251.80589 -516.19033 0 1447600 -516.19062 -516.19062 -12.347616 24.285301 -60.379934 -0.94821513 -516.19062 0 1447700 -516.19064 -516.19064 -0.1160031 -0.1852884 0.0016556128 -0.1643765 -516.19064 0 1447800 -516.19064 -516.19064 -0.00039480148 0.0036943679 0.0034839942 -0.0083627665 -516.19064 0 1447900 -516.19064 -516.19064 -1.358059e-06 -8.3195112e-05 -0.00010849267 0.0001876136 -516.19064 0 1448000 -516.19064 -516.19064 1.3320438e-08 -2.8095649e-07 3.0267545e-08 2.9065026e-07 -516.19064 0 1448100 -516.19064 -516.19064 1.151208e-08 8.9645147e-09 1.0864294e-08 1.470743e-08 -516.19064 0 1448106 -516.19064 -516.19064 1.6577407e-08 -6.4922364e-09 1.895353e-09 5.4329103e-08 -516.19064 0 Loop time of 0.736333 on 1 procs for 529 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.190330601 -516.19063869 -516.19063869 Force two-norm initial, final = 0.620304 4.42361e-11 Force max component initial, final = 0.41851 4.2904e-11 Final line search alpha, max atom move = 1 4.2904e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59415 | 0.59415 | 0.59415 | 0.0 | 80.69 Neigh | 0.038748 | 0.038748 | 0.038748 | 0.0 | 5.26 Comm | 0.030256 | 0.030256 | 0.030256 | 0.0 | 4.11 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.07 Other | | 0.07258 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1448106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448106 -516.17413 -516.17413 77.262105 -540.78431 558.87882 213.6918 -516.17413 0 1448200 -516.17439 -516.17439 -0.53786148 -0.2549503 -0.65365322 -0.70498091 -516.17439 0 1448300 -516.17439 -516.17439 -0.70302397 0.14472808 -0.82510812 -1.4286919 -516.17439 0 1448400 -516.17439 -516.17439 -0.0075008029 -0.012189057 -0.015707659 0.0053943065 -516.17439 0 1448500 -516.17439 -516.17439 0.0015883775 0.001418621 0.0040646536 -0.00071814222 -516.17439 0 1448600 -516.17439 -516.17439 1.0059857e-07 2.8271271e-07 2.4764454e-07 -2.2856153e-07 -516.17439 0 1448609 -516.17439 -516.17439 3.291021e-07 2.4256734e-07 2.1792608e-07 5.2681289e-07 -516.17439 0 Loop time of 0.900138 on 1 procs for 503 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.174133737 -516.174390236 -516.174390236 Force two-norm initial, final = 0.639414 5.04341e-10 Force max component initial, final = 0.441314 4.15983e-10 Final line search alpha, max atom move = 1 4.15983e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76975 | 0.76975 | 0.76975 | 0.0 | 85.51 Neigh | 0.0065353 | 0.0065353 | 0.0065353 | 0.0 | 0.73 Comm | 0.030725 | 0.030725 | 0.030725 | 0.0 | 3.41 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.05 Other | | 0.09254 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 16 Dangerous builds = 8 All done Total wall time: 0:31:56 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.27393 -514.27393 7947.1703 -1003.3476 -1003.3476 25848.206 -514.27393 0 100 -515.54765 -515.54765 395.69319 272.76838 499.85549 414.45572 -515.54765 0 200 -515.55841 -515.55841 -53.862147 -68.777244 -177.57293 84.76373 -515.55841 0 300 -515.56011 -515.56011 -16.23484 64.419366 23.260538 -136.38442 -515.56011 0 400 -515.56021 -515.56021 0.63846366 -16.411917 0.12617248 18.201135 -515.56021 0 500 -515.56022 -515.56022 -2.1048718 -0.33476216 -4.7577045 -1.2221488 -515.56022 0 600 -515.99999 -515.99999 -430.44937 -190.38494 757.70228 -1858.6654 -515.99999 0 700 -516.0857 -516.0857 52.423429 1221.0939 -1047.2587 -16.564918 -516.0857 0 800 -516.11653 -516.11653 535.58148 857.96394 542.74961 206.03089 -516.11653 0 900 -516.1359 -516.1359 -127.96149 -12.3878 15.348761 -386.84542 -516.1359 0 1000 -516.14916 -516.14916 -45.24358 47.951847 -91.693396 -91.989191 -516.14916 0 1100 -516.1512 -516.1512 170.35866 -9.0474535 497.6763 22.44713 -516.1512 0 1200 -516.15591 -516.15591 -49.814352 79.852758 10.035231 -239.33105 -516.15591 0 1300 -516.1567 -516.1567 -9.0458627 59.673377 -54.813509 -31.997456 -516.1567 0 1400 -516.15706 -516.15706 7.9284246 11.152932 12.739138 -0.10679574 -516.15706 0 1500 -516.15723 -516.15723 -6.4142835 -1.4348011 -1.5763551 -16.231694 -516.15723 0 1600 -516.15732 -516.15732 -3.0406947 -4.1136419 8.4861113 -13.494554 -516.15732 0 1700 -516.15735 -516.15735 -2.3822 -5.9435352 -2.9800494 1.7769846 -516.15735 0 1800 -516.15737 -516.15737 1.4425556 -0.39085946 12.285459 -7.5669329 -516.15737 0 1900 -516.15741 -516.15741 2.2166333 3.7958643 3.1732102 -0.31917461 -516.15741 0 2000 -516.15742 -516.15742 1.5820606 3.3511548 0.43058156 0.96444546 -516.15742 0 2100 -516.15742 -516.15742 0.64142406 1.1289215 -0.03164089 0.82699152 -516.15742 0 2200 -516.15742 -516.15742 0.077336617 0.59804206 0.04951895 -0.41555116 -516.15742 0 2300 -516.15742 -516.15742 0.11461285 0.051232175 0.061604559 0.23100181 -516.15742 0 2400 -516.15742 -516.15742 0.075369756 0.10481964 0.14992242 -0.028632799 -516.15742 0 2500 -516.15742 -516.15742 0.046180235 -0.29766107 0.33570845 0.10049332 -516.15742 0 2589 -516.15742 -516.15742 0.11704032 0.022370834 0.12759463 0.20115549 -516.15742 0 Loop time of 4.60599 on 1 procs for 2589 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 = -514.273932251 -516.157415777 -516.157415777 Force two-norm initial, final = 22.7611 0.000198049 Force max component initial, final = 20.4055 0.000158781 Final line search alpha, max atom move = 1 0.000158781 Iterations, force evaluations = 2589 5180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3134 | 3.3134 | 3.3134 | 0.0 | 71.94 Neigh | 0.71319 | 0.71319 | 0.71319 | 0.0 | 15.48 Comm | 0.2135 | 0.2135 | 0.2135 | 0.0 | 4.64 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3654 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 1001 Dangerous builds = 562 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2589 -514.39841 -514.39841 7165.6384 3792.1136 -5565.226 23270.028 -514.39841 0 2600 -515.32949 -515.32949 -7227.0826 -7901.1684 -8513.625 -5266.4544 -515.32949 0 2700 -515.47973 -515.47973 -168.05508 475.39272 -819.6727 -159.88526 -515.47973 0 2800 -515.49399 -515.49399 98.256011 7.9019526 488.59531 -201.72923 -515.49399 0 2900 -515.96234 -515.96234 -149.68908 -273.86045 77.426107 -252.6329 -515.96234 0 3000 -516.10335 -516.10335 -103.41298 -208.40576 -505.51078 403.67759 -516.10335 0 3100 -516.14696 -516.14696 252.56805 540.74471 -201.77854 418.73797 -516.14696 0 3200 -516.16631 -516.16631 -60.000561 -89.337117 -139.34001 48.675445 -516.16631 0 3300 -516.17455 -516.17455 30.674364 11.879057 42.400507 37.743527 -516.17455 0 3400 -516.18058 -516.18058 22.752435 17.444208 28.307561 22.505536 -516.18058 0 3500 -516.19014 -516.19014 -63.504562 -130.63159 -63.431146 3.5490481 -516.19014 0 3600 -516.19063 -516.19063 2.3802133 11.655418 -13.217082 8.7023035 -516.19063 0 3700 -516.19063 -516.19063 5.5411267 7.0436531 4.496271 5.083456 -516.19063 0 3800 -516.19064 -516.19064 3.9577028 2.021556 1.304775 8.5467773 -516.19064 0 3900 -516.19064 -516.19064 -0.4369434 -1.2705806 0.13089874 -0.17114836 -516.19064 0 4000 -516.19064 -516.19064 -0.71560502 0.049730797 -0.51000338 -1.6865425 -516.19064 0 4100 -516.19064 -516.19064 0.069621359 -0.52400691 0.24083489 0.4920361 -516.19064 0 4200 -516.19064 -516.19064 -0.1056022 -0.16437156 -0.12655374 -0.025881314 -516.19064 0 4300 -516.19064 -516.19064 -0.0582446 -0.17542584 -0.011124244 0.011816287 -516.19064 0 4400 -516.19064 -516.19064 0.0012106387 -0.0016089659 0.0033112474 0.0019296347 -516.19064 0 4476 -516.19064 -516.19064 -0.00075328576 -0.0051738836 -0.0079699714 0.010883998 -516.19064 0 Loop time of 2.58575 on 1 procs for 1887 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 = -514.398405998 -516.190642118 -516.190642118 Force two-norm initial, final = 21.1215 1.14839e-05 Force max component initial, final = 18.3764 8.5953e-06 Final line search alpha, max atom move = 1 8.5953e-06 Iterations, force evaluations = 1887 3773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9535 | 1.9535 | 1.9535 | 0.0 | 75.55 Neigh | 0.31691 | 0.31691 | 0.31691 | 0.0 | 12.26 Comm | 0.086198 | 0.086198 | 0.086198 | 0.0 | 3.33 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2288 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 638 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4476 -516.19016 -516.19016 2.2151837 -89.245181 89.676492 6.2142403 -516.19016 0 4500 -516.19016 -516.19016 0.40259683 0.5537858 0.69299416 -0.038989478 -516.19016 0 4595 -516.19016 -516.19016 -0.0057047066 -0.0062878234 -0.004050641 -0.0067756553 -516.19016 0 Loop time of 0.131718 on 1 procs for 119 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.190160805 -516.190164098 -516.190164098 Force two-norm initial, final = 0.100037 9.48058e-06 Force max component initial, final = 0.0708123 5.35034e-06 Final line search alpha, max atom move = 1 5.35034e-06 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11579 | 0.11579 | 0.11579 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037129 | 0.0037129 | 0.0037129 | 0.0 | 2.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.11 Other | | 0.01206 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 4595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4595 -516.18875 -516.18875 6.5404298 -89.022352 90.394278 18.249363 -516.18875 0 4600 -516.18876 -516.18876 5.402213 7.6018608 23.210109 -14.605331 -516.18876 0 4700 -516.18876 -516.18876 -0.2111966 -0.1108466 -0.21566884 -0.30707438 -516.18876 0 4800 -516.18876 -516.18876 -0.065809606 -0.15717031 -0.020497554 -0.019760949 -516.18876 0 4807 -516.18876 -516.18876 0.063325555 0.044043429 0.12181082 0.024122414 -516.18876 0 Loop time of 0.260541 on 1 procs for 212 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 = -516.188753691 -516.188757902 -516.188757902 Force two-norm initial, final = 0.101331 0.0001119 Force max component initial, final = 0.0713792 9.61832e-05 Final line search alpha, max atom move = 1 9.61832e-05 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21341 | 0.21341 | 0.21341 | 0.0 | 81.91 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.31 Comm | 0.0061007 | 0.0061007 | 0.0061007 | 0.0 | 2.34 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.09 Other | | 0.03992 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 4807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4807 -516.18646 -516.18646 10.737862 -88.527596 91.022278 29.718903 -516.18646 0 4900 -516.18647 -516.18647 0.0066450041 0.042350509 0.011437075 -0.033852571 -516.18647 0 5000 -516.18647 -516.18647 0.024777788 0.033406157 0.024345081 0.016582126 -516.18647 0 5100 -516.18647 -516.18647 -0.00094906175 9.2788616e-05 -0.0010922828 -0.0018476911 -516.18647 0 5200 -516.18647 -516.18647 1.1581334e-06 1.4715281e-05 -1.1976351e-05 7.3547015e-07 -516.18647 0 5300 -516.18647 -516.18647 -1.2342973e-07 -7.6584256e-08 6.2534994e-09 -2.9995844e-07 -516.18647 0 5366 -516.18647 -516.18647 -4.4859722e-09 -4.6764779e-09 -4.030418e-09 -4.7510206e-09 -516.18647 0 Loop time of 0.662999 on 1 procs for 559 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 = -516.186461686 -516.186467578 -516.186467578 Force two-norm initial, final = 0.10328 7.38631e-12 Force max component initial, final = 0.0718753 3.75161e-12 Final line search alpha, max atom move = 1 3.75161e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59087 | 0.59087 | 0.59087 | 0.0 | 89.12 Neigh | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.12 Comm | 0.016562 | 0.016562 | 0.016562 | 0.0 | 2.50 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.09 Other | | 0.05407 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 5366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5366 -516.18333 -516.18333 14.638721 -87.897595 91.228664 40.585092 -516.18333 0 5400 -516.18334 -516.18334 -1.3127661 -2.171183 0.38998233 -2.1570977 -516.18334 0 5500 -516.18334 -516.18334 -0.42856168 -0.62562767 0.042008608 -0.70206599 -516.18334 0 5600 -516.18334 -516.18334 -0.22880178 -0.34196224 -0.33570786 -0.0087352229 -516.18334 0 5700 -516.18334 -516.18334 -0.041480498 0.047027296 -0.10890574 -0.062563056 -516.18334 0 5800 -516.18334 -516.18334 0.0011306843 0.0097897104 -0.0037889111 -0.0026087465 -516.18334 0 5900 -516.18334 -516.18334 6.8254549e-05 7.8497698e-06 0.00015669091 4.0222966e-05 -516.18334 0 6000 -516.18334 -516.18334 2.9347454e-06 8.7745437e-06 5.3416802e-06 -5.3119876e-06 -516.18334 0 6100 -516.18334 -516.18334 -1.0666005e-07 -1.3623954e-07 -8.1083677e-08 -1.0265692e-07 -516.18334 0 6132 -516.18334 -516.18334 -6.0595271e-09 -9.9806725e-09 -2.3491601e-09 -5.8487485e-09 -516.18334 0 Loop time of 1.12124 on 1 procs for 766 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 = -516.183331862 -516.183340072 -516.183340072 Force two-norm initial, final = 0.105603 1.4383e-11 Force max component initial, final = 0.0720387 7.88167e-12 Final line search alpha, max atom move = 1 7.88167e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98491 | 0.98491 | 0.98491 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057608 | 0.057608 | 0.057608 | 0.0 | 5.14 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.07 Other | | 0.07779 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 6132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6132 -516.17941 -516.17941 18.460357 -86.989789 91.403863 50.966997 -516.17941 0 6200 -516.17942 -516.17942 1.6482637 1.4175478 3.6275566 -0.10031334 -516.17942 0 6300 -516.17942 -516.17942 -0.084057934 -0.64675377 0.62805322 -0.23347325 -516.17942 0 6400 -516.17942 -516.17942 0.11099487 0.28963606 -0.097605883 0.14095443 -516.17942 0 6500 -516.17942 -516.17942 -0.058347414 -0.024632785 -0.040634053 -0.1097754 -516.17942 0 6600 -516.17942 -516.17942 -0.001910465 -0.0038743922 -0.0026189348 0.00076193197 -516.17942 0 6609 -516.17942 -516.17942 0.00012234421 0.0028519175 0.00018207807 -0.0026669629 -516.17942 0 Loop time of 1.0438 on 1 procs for 477 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.179413489 -516.179424581 -516.179424581 Force two-norm initial, final = 0.108321 3.1063e-06 Force max component initial, final = 0.0721777 2.25216e-06 Final line search alpha, max atom move = 1 2.25216e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93356 | 0.93356 | 0.93356 | 0.0 | 89.44 Neigh | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.08 Comm | 0.0303 | 0.0303 | 0.0303 | 0.0 | 2.90 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.05 Other | | 0.07851 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 6609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6609 -516.17476 -516.17476 22.007978 -85.874752 91.335098 60.563589 -516.17476 0 6700 -516.17477 -516.17477 -0.9829577 -1.2756962 -0.43632317 -1.2368537 -516.17477 0 6800 -516.17477 -516.17477 -0.30559586 -0.10499632 -0.76485682 -0.046934451 -516.17477 0 6898 -516.17477 -516.17477 0.15975751 0.13162166 0.26837365 0.079277203 -516.17477 0 Loop time of 0.414745 on 1 procs for 289 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 = -516.174757914 -516.174772184 -516.174772184 Force two-norm initial, final = 0.111126 0.000275285 Force max component initial, final = 0.0721241 0.000211919 Final line search alpha, max atom move = 1 0.000211919 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37048 | 0.37048 | 0.37048 | 0.0 | 89.33 Neigh | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.28 Comm | 0.0097306 | 0.0097306 | 0.0097306 | 0.0 | 2.35 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.09 Other | | 0.03295 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 6898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6898 -516.16942 -516.16942 25.585176 -84.404233 91.413242 69.746519 -516.16942 0 6900 -516.16942 -516.16942 0.038081711 11.017146 -1.3293637 -9.5735373 -516.16942 0 7000 -516.16944 -516.16944 0.59988068 0.44071207 0.94036788 0.41856208 -516.16944 0 7100 -516.16944 -516.16944 0.00011409655 0.0095291493 -0.0024604598 -0.0067263998 -516.16944 0 7200 -516.16944 -516.16944 -0.0002644916 0.00065620112 -0.00045099423 -0.0009986817 -516.16944 0 7300 -516.16944 -516.16944 -1.1948653e-05 -1.0597985e-05 -1.4295609e-05 -1.0952365e-05 -516.16944 0 7400 -516.16944 -516.16944 4.4913489e-08 3.374263e-08 -4.4924764e-08 1.459226e-07 -516.16944 0 7452 -516.16944 -516.16944 -1.411369e-09 -2.310952e-09 -2.2433851e-09 3.2023002e-10 -516.16944 0 Loop time of 0.673041 on 1 procs for 554 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 = -516.169417284 -516.169435281 -516.169435281 Force two-norm initial, final = 0.114159 3.23087e-12 Force max component initial, final = 0.0721867 1.82501e-12 Final line search alpha, max atom move = 1 1.82501e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58819 | 0.58819 | 0.58819 | 0.0 | 87.39 Neigh | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.28 Comm | 0.019996 | 0.019996 | 0.019996 | 0.0 | 2.97 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.10 Other | | 0.06218 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 7452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7452 -516.16345 -516.16345 28.696859 -82.968144 90.822231 78.236489 -516.16345 0 7500 -516.16347 -516.16347 -0.18442096 -0.49736029 -0.37063424 0.31473165 -516.16347 0 7600 -516.16347 -516.16347 0.74504235 1.4710979 0.70007809 0.0639511 -516.16347 0 7700 -516.16347 -516.16347 0.49551487 0.38853233 0.47561936 0.62239292 -516.16347 0 7800 -516.16347 -516.16347 -0.15031983 -0.32560468 -0.00674533 -0.11860948 -516.16347 0 7900 -516.16347 -516.16347 0.022903182 0.0065357388 0.021125113 0.041048693 -516.16347 0 8000 -516.16347 -516.16347 3.3116293e-05 6.3956242e-05 1.5005598e-05 2.0387039e-05 -516.16347 0 8100 -516.16347 -516.16347 -5.3500478e-07 6.4998501e-07 4.8731616e-07 -2.7423155e-06 -516.16347 0 8200 -516.16347 -516.16347 4.6855903e-07 2.3500406e-07 5.6527484e-08 1.1141455e-06 -516.16347 0 Loop time of 1.02022 on 1 procs for 748 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 = -516.163445736 -516.163467253 -516.163467253 Force two-norm initial, final = 0.116993 9.03054e-10 Force max component initial, final = 0.071721 8.79817e-10 Final line search alpha, max atom move = 1 8.79817e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89951 | 0.89951 | 0.89951 | 0.0 | 88.17 Neigh | 0.0064414 | 0.0064414 | 0.0064414 | 0.0 | 0.63 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 2.58 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.09 Other | | 0.08689 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 8200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8200 -516.1569 -516.1569 31.611217 -81.235053 90.220237 85.848468 -516.1569 0 8300 -516.15692 -516.15692 -0.55560333 -2.6477904 1.658985 -0.67800462 -516.15692 0 8400 -516.15692 -516.15692 -0.2046231 -0.078992974 0.09250331 -0.62737964 -516.15692 0 8500 -516.15692 -516.15692 -0.18793803 0.13046422 -0.42993776 -0.26434055 -516.15692 0 8600 -516.15692 -516.15692 0.017007806 0.050925136 0.027479336 -0.027381055 -516.15692 0 8700 -516.15692 -516.15692 0.00011525413 0.00070491813 0.0003671068 -0.00072626254 -516.15692 0 8713 -516.15692 -516.15692 -0.00019930665 4.4987749e-05 0.00079825728 -0.001441165 -516.15692 0 Loop time of 0.945394 on 1 procs for 513 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 = -516.156896774 -516.156921943 -516.156921943 Force two-norm initial, final = 0.119617 1.32297e-06 Force max component initial, final = 0.0712468 1.13807e-06 Final line search alpha, max atom move = 1 1.13807e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82869 | 0.82869 | 0.82869 | 0.0 | 87.66 Neigh | 0.01555 | 0.01555 | 0.01555 | 0.0 | 1.64 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 1.59 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.06 Other | | 0.08547 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 8713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8713 -516.14982 -516.14982 34.473018 -79.285576 89.577403 93.127227 -516.14982 0 8800 -516.14985 -516.14985 -0.10089514 0.13608438 0.49706246 -0.93583226 -516.14985 0 8900 -516.14985 -516.14985 0.17760735 0.2158868 0.98353963 -0.66660438 -516.14985 0 9000 -516.14985 -516.14985 0.084998992 0.30876274 0.12678476 -0.18055052 -516.14985 0 9100 -516.14985 -516.14985 0.04532878 0.05444501 0.14587657 -0.064335234 -516.14985 0 9200 -516.14985 -516.14985 0.0013969919 0.00095944376 0.0020877146 0.0011438173 -516.14985 0 9256 -516.14985 -516.14985 -3.7688168e-05 7.3005376e-06 -1.2481331e-05 -0.00010788371 -516.14985 0 Loop time of 0.773901 on 1 procs for 543 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 = -516.149824586 -516.149853564 -516.149853564 Force two-norm initial, final = 0.122246 1.64053e-07 Force max component initial, final = 0.0735437 8.51962e-08 Final line search alpha, max atom move = 1 8.51962e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68205 | 0.68205 | 0.68205 | 0.0 | 88.13 Neigh | 0.0076983 | 0.0076983 | 0.0076983 | 0.0 | 0.99 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 2.12 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.07 Other | | 0.06707 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 9256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9256 -516.14228 -516.14228 37.035965 -77.156578 88.701216 99.563258 -516.14228 0 9300 -516.14232 -516.14232 5.4483346 5.0454765 16.631995 -5.3324675 -516.14232 0 9400 -516.14232 -516.14232 1.0390151 0.20556061 0.80688145 2.1046033 -516.14232 0 9500 -516.14232 -516.14232 -0.0054083072 -0.013195096 -0.0080762965 0.0050464713 -516.14232 0 9600 -516.14232 -516.14232 0.0022680604 0.002287295 0.0037685044 0.00074838169 -516.14232 0 9700 -516.14232 -516.14232 2.2998836e-06 -8.871642e-06 1.2233609e-05 3.5376835e-06 -516.14232 0 9796 -516.14232 -516.14232 1.2630818e-09 -3.810952e-10 4.3884376e-09 -2.1809691e-10 -516.14232 0 Loop time of 0.759691 on 1 procs for 540 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 = -516.142283419 -516.142315924 -516.142315924 Force two-norm initial, final = 0.12449 1.04964e-11 Force max component initial, final = 0.0786278 3.46563e-12 Final line search alpha, max atom move = 1 3.46563e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65832 | 0.65832 | 0.65832 | 0.0 | 86.66 Neigh | 0.0058126 | 0.0058126 | 0.0058126 | 0.0 | 0.77 Comm | 0.028137 | 0.028137 | 0.028137 | 0.0 | 3.70 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.08 Other | | 0.06673 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 9796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9796 -516.13433 -516.13433 39.51997 -74.83016 87.781372 105.6087 -516.13433 0 9800 -516.13434 -516.13434 -90.388258 -152.97087 -106.07136 -12.122538 -516.13434 0 9900 -516.13436 -516.13436 0.013889272 0.07290893 -0.0050976179 -0.026143496 -516.13436 0 10000 -516.13436 -516.13436 -0.0079042429 -0.013417996 -0.033704001 0.023409269 -516.13436 0 10100 -516.13436 -516.13436 0.0015316228 0.0021305184 0.0013441654 0.0011201845 -516.13436 0 10200 -516.13436 -516.13436 3.9677418e-07 -1.2125753e-05 -7.5789118e-06 2.0894987e-05 -516.13436 0 10259 -516.13436 -516.13436 -3.0175484e-07 -4.1449018e-07 -4.3702062e-07 -5.3753707e-08 -516.13436 0 Loop time of 0.449832 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 = -516.13432651 -516.134362532 -516.134362532 Force two-norm initial, final = 0.126627 4.82335e-10 Force max component initial, final = 0.0834038 3.45131e-10 Final line search alpha, max atom move = 1 3.45131e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39213 | 0.39213 | 0.39213 | 0.0 | 87.17 Neigh | 0.0054171 | 0.0054171 | 0.0054171 | 0.0 | 1.20 Comm | 0.012899 | 0.012899 | 0.012899 | 0.0 | 2.87 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.10 Other | | 0.03884 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 10259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10259 -516.12601 -516.12601 41.649336 -72.361222 86.605805 110.70343 -516.12601 0 10300 -516.12604 -516.12604 -1.2777628 -0.95760586 -1.777245 -1.0984376 -516.12604 0 10400 -516.12605 -516.12605 -0.30329023 0.075832365 0.10805034 -1.0937534 -516.12605 0 10500 -516.12605 -516.12605 0.2780528 -0.019459948 0.48054062 0.37307774 -516.12605 0 10600 -516.12605 -516.12605 0.45395619 0.71680276 0.31734982 0.32771598 -516.12605 0 10694 -516.12605 -516.12605 9.7952839e-05 0.00015358018 0.00016509857 -2.4820224e-05 -516.12605 0 Loop time of 0.693714 on 1 procs for 435 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 = -516.12600679 -516.126045967 -516.126045967 Force two-norm initial, final = 0.128224 7.2151e-07 Force max component initial, final = 0.0874293 1.62339e-07 Final line search alpha, max atom move = 1 1.62339e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61227 | 0.61227 | 0.61227 | 0.0 | 88.26 Neigh | 0.0068779 | 0.0068779 | 0.0068779 | 0.0 | 0.99 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 3.83 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.07 Other | | 0.04746 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 10694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10694 -516.11738 -516.11738 43.644714 -69.718714 85.348142 115.30471 -516.11738 0 10700 -516.1174 -516.1174 19.017832 -4.2943263 56.266239 5.081584 -516.1174 0 10800 -516.11742 -516.11742 0.011186567 -0.51971599 0.64370035 -0.090424655 -516.11742 0 10900 -516.11742 -516.11742 -0.41520668 -0.16573757 -0.52119653 -0.55868594 -516.11742 0 11000 -516.11742 -516.11742 0.11821087 -0.08795601 0.12706066 0.31552797 -516.11742 0 11100 -516.11742 -516.11742 -0.0088232135 -0.012294301 -0.0051499552 -0.0090253847 -516.11742 0 11134 -516.11742 -516.11742 -1.2747659e-05 -0.00029588198 0.00020898635 4.8652654e-05 -516.11742 0 Loop time of 0.45886 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.117375996 -516.117418022 -516.117418022 Force two-norm initial, final = 0.129577 4.22201e-07 Force max component initial, final = 0.0910654 2.33696e-07 Final line search alpha, max atom move = 1 2.33696e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39919 | 0.39919 | 0.39919 | 0.0 | 87.00 Neigh | 0.0052562 | 0.0052562 | 0.0052562 | 0.0 | 1.15 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 2.80 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.10 Other | | 0.04099 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 11134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11134 -516.10848 -516.10848 45.584058 -66.900914 84.0775 119.57559 -516.10848 0 11200 -516.10853 -516.10853 0.083330931 -4.554986 1.4115477 3.393431 -516.10853 0 11300 -516.10853 -516.10853 -0.010103151 -0.059821412 0.013404799 0.016107159 -516.10853 0 11353 -516.10853 -516.10853 0.0061626355 0.022103189 -0.042143284 0.038528002 -516.10853 0 Loop time of 0.28427 on 1 procs for 219 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 = -516.108484422 -516.108529165 -516.108529165 Force two-norm initial, final = 0.130796 4.87152e-05 Force max component initial, final = 0.0944408 3.32848e-05 Final line search alpha, max atom move = 1 3.32848e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23469 | 0.23469 | 0.23469 | 0.0 | 82.56 Neigh | 0.0075004 | 0.0075004 | 0.0075004 | 0.0 | 2.64 Comm | 0.022354 | 0.022354 | 0.022354 | 0.0 | 7.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.07 Other | | 0.01948 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 11353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11353 -516.09938 -516.09938 47.2066 -63.928169 82.541819 123.00615 -516.09938 0 11400 -516.09943 -516.09943 10.080751 9.5921829 20.216004 0.43406704 -516.09943 0 11480 -516.09943 -516.09943 -0.055099616 -0.11214157 -0.027201038 -0.02595624 -516.09943 0 Loop time of 0.28892 on 1 procs for 127 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.099381456 -516.099428426 -516.099428426 Force two-norm initial, final = 0.131442 0.000146596 Force max component initial, final = 0.0971527 8.85772e-05 Final line search alpha, max atom move = 1 8.85772e-05 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25958 | 0.25958 | 0.25958 | 0.0 | 89.85 Neigh | 0.0086555 | 0.0086555 | 0.0086555 | 0.0 | 3.00 Comm | 0.00437 | 0.00437 | 0.00437 | 0.0 | 1.51 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.05 Other | | 0.01616 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 11480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11480 -516.09011 -516.09011 48.608809 -60.969975 80.98041 125.81599 -516.09011 0 11500 -516.09016 -516.09016 -30.128729 -26.412593 -34.0652 -29.908393 -516.09016 0 11600 -516.09016 -516.09016 0.84847752 1.669973 0.33271037 0.54274923 -516.09016 0 11700 -516.09016 -516.09016 -0.00050220002 -0.051644167 0.055207673 -0.0050701064 -516.09016 0 11771 -516.09016 -516.09016 0.0049545771 0.0066776925 0.0031226771 0.0050633619 -516.09016 0 Loop time of 0.626925 on 1 procs for 291 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.09011456 -516.09016346 -516.09016346 Force two-norm initial, final = 0.131792 8.46706e-06 Force max component initial, final = 0.0993747 5.27464e-06 Final line search alpha, max atom move = 1 5.27464e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52671 | 0.52671 | 0.52671 | 0.0 | 84.01 Neigh | 0.0085509 | 0.0085509 | 0.0085509 | 0.0 | 1.36 Comm | 0.0096216 | 0.0096216 | 0.0096216 | 0.0 | 1.53 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.05 Other | | 0.08165 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 11771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11771 -516.08073 -516.08073 50.062954 -57.601391 79.416582 128.37367 -516.08073 0 11800 -516.08078 -516.08078 -3.1696842 -7.3650247 -2.7881389 0.6441109 -516.08078 0 11900 -516.08078 -516.08078 0.31705039 1.3120552 0.057846336 -0.41875032 -516.08078 0 12000 -516.08078 -516.08078 -0.069420541 -0.076928423 0.11532116 -0.24665436 -516.08078 0 12100 -516.08078 -516.08078 -0.045958254 -0.2662018 -0.044213564 0.17254061 -516.08078 0 12200 -516.08078 -516.08078 0.00050622231 0.0013688379 0.0022478373 -0.0020980083 -516.08078 0 12292 -516.08078 -516.08078 1.9067898e-05 -1.3828209e-05 -3.8889499e-05 0.0001099214 -516.08078 0 Loop time of 0.718586 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 = -516.080729896 -516.080780261 -516.080780261 Force two-norm initial, final = 0.131933 1.03118e-07 Force max component initial, final = 0.101398 8.6822e-08 Final line search alpha, max atom move = 1 8.6822e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64018 | 0.64018 | 0.64018 | 0.0 | 89.09 Neigh | 0.0077286 | 0.0077286 | 0.0077286 | 0.0 | 1.08 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 2.32 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.08 Other | | 0.05335 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 12292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12292 -516.07127 -516.07127 51.25809 -54.240397 77.709163 130.3055 -516.07127 0 12300 -516.07131 -516.07131 19.428974 35.477181 2.0302249 20.779515 -516.07131 0 12400 -516.07132 -516.07132 1.2756616 0.56616833 -3.711213 6.9720294 -516.07132 0 12500 -516.07132 -516.07132 0.056297727 0.86780587 0.37320265 -1.0721153 -516.07132 0 12600 -516.07132 -516.07132 -0.43818176 -0.66838012 -0.37848437 -0.26768077 -516.07132 0 12700 -516.07132 -516.07132 -0.00045183436 0.011869021 0.0032753753 -0.016499899 -516.07132 0 12800 -516.07132 -516.07132 -0.0025306482 -0.0035964996 -0.00020494165 -0.0037905032 -516.07132 0 12828 -516.07132 -516.07132 -0.00020392426 2.8510901e-05 -0.00051081057 -0.0001294731 -516.07132 0 Loop time of 1.07496 on 1 procs for 536 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 = -516.071271505 -516.071323069 -516.071323069 Force two-norm initial, final = 0.1317 9.60865e-07 Force max component initial, final = 0.102927 4.03486e-07 Final line search alpha, max atom move = 1 4.03486e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88533 | 0.88533 | 0.88533 | 0.0 | 82.36 Neigh | 0.028797 | 0.028797 | 0.028797 | 0.0 | 2.68 Comm | 0.032071 | 0.032071 | 0.032071 | 0.0 | 2.98 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.06 Other | | 0.1281 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 12828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12828 -516.06178 -516.06178 52.236683 -50.754647 75.872196 131.5925 -516.06178 0 12900 -516.06183 -516.06183 0.77938771 5.7930317 -1.5919254 -1.8629432 -516.06183 0 13000 -516.06183 -516.06183 -0.7005227 -0.9020487 -0.98708624 -0.21243314 -516.06183 0 13100 -516.06183 -516.06183 -0.024212887 -0.017413234 -0.011603215 -0.043622211 -516.06183 0 13200 -516.06183 -516.06183 0.0030710686 0.042961154 -0.043801402 0.010053453 -516.06183 0 13300 -516.06183 -516.06183 -1.6314315e-05 -9.4120168e-05 -5.721874e-05 0.00010239596 -516.06183 0 13400 -516.06183 -516.06183 -6.4931777e-08 -6.7236011e-08 -6.3250844e-08 -6.4308477e-08 -516.06183 0 13472 -516.06183 -516.06183 -2.1005738e-08 -2.8749341e-08 -1.3854707e-08 -2.0413166e-08 -516.06183 0 Loop time of 1.32222 on 1 procs for 644 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 = -516.061782085 -516.061834412 -516.061834412 Force two-norm initial, final = 0.131024 3.10487e-11 Force max component initial, final = 0.103946 2.27107e-11 Final line search alpha, max atom move = 1 2.27107e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 90.30 Neigh | 0.0054238 | 0.0054238 | 0.0054238 | 0.0 | 0.41 Comm | 0.043022 | 0.043022 | 0.043022 | 0.0 | 3.25 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.09 Other | | 0.0785 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13472 -516.0523 -516.0523 53.096638 -47.142717 73.985711 132.44692 -516.0523 0 13500 -516.05235 -516.05235 -0.3964488 5.8198581 0.1469048 -7.1561093 -516.05235 0 13600 -516.05235 -516.05235 -0.086670773 0.14532939 0.88130257 -1.2866443 -516.05235 0 13700 -516.05235 -516.05235 -1.3596629 -1.3856733 -0.92941245 -1.763903 -516.05235 0 13800 -516.05235 -516.05235 -0.34860624 -0.86660348 -0.49575606 0.31654081 -516.05235 0 13900 -516.05236 -516.05236 -0.004344069 -0.028969311 -0.090349354 0.10628646 -516.05236 0 13946 -516.05236 -516.05236 -0.09077517 -0.11145418 -0.10137405 -0.059497279 -516.05236 0 Loop time of 0.975933 on 1 procs for 474 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 = -516.052302342 -516.052355013 -516.052355013 Force two-norm initial, final = 0.130076 0.000130136 Force max component initial, final = 0.104624 8.80464e-05 Final line search alpha, max atom move = 1 8.80464e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84083 | 0.84083 | 0.84083 | 0.0 | 86.16 Neigh | 0.038018 | 0.038018 | 0.038018 | 0.0 | 3.90 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 1.54 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.05 Other | | 0.08139 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13946 -516.04287 -516.04287 53.741214 -43.525225 71.939751 132.80912 -516.04287 0 14000 -516.04292 -516.04292 0.88931756 2.6339951 1.347452 -1.3134944 -516.04292 0 14100 -516.04292 -516.04292 -1.1632169 -0.89033312 -1.2337532 -1.3655643 -516.04292 0 14200 -516.04292 -516.04292 -0.076508624 -0.8776049 0.28469627 0.36338275 -516.04292 0 14300 -516.04292 -516.04292 0.0054658041 0.0094255807 0.0033562175 0.0036156142 -516.04292 0 14400 -516.04292 -516.04292 0.017358268 0.022415589 0.024648025 0.0050111904 -516.04292 0 14496 -516.04292 -516.04292 -0.00015459456 -0.00076238562 0.00016755094 0.00013105101 -516.04292 0 Loop time of 0.611825 on 1 procs for 550 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.042871114 -516.042923826 -516.042923826 Force two-norm initial, final = 0.128801 6.80229e-07 Force max component initial, final = 0.104914 6.02286e-07 Final line search alpha, max atom move = 1 6.02286e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52895 | 0.52895 | 0.52895 | 0.0 | 86.45 Neigh | 0.0080431 | 0.0080431 | 0.0080431 | 0.0 | 1.31 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 2.88 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.10 Other | | 0.05651 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 14496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14496 -516.03353 -516.03353 54.491824 -39.568845 70.080333 132.96398 -516.03353 0 14500 -516.03354 -516.03354 -104.59291 -166.69877 -175.23506 28.155104 -516.03354 0 14600 -516.03358 -516.03358 0.91331217 1.1790269 0.77952475 0.7813848 -516.03358 0 14700 -516.03358 -516.03358 -0.28638904 -0.19598799 -0.29075961 -0.37241954 -516.03358 0 14800 -516.03358 -516.03358 -0.078691155 -0.036153446 -0.049104932 -0.15081509 -516.03358 0 14900 -516.03358 -516.03358 -0.0005149756 -0.0026204733 0.0020623659 -0.00098681947 -516.03358 0 15000 -516.03358 -516.03358 -1.7029556e-06 -2.9620002e-06 -4.1455349e-07 -1.7323131e-06 -516.03358 0 15100 -516.03358 -516.03358 -1.2786483e-09 1.2577952e-09 -1.7145563e-09 -3.3791838e-09 -516.03358 0 15110 -516.03358 -516.03358 -3.3860863e-08 -4.1342518e-08 -9.8099503e-08 3.7859432e-08 -516.03358 0 Loop time of 0.73872 on 1 procs for 614 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 = -516.033525591 -516.033578024 -516.033578024 Force two-norm initial, final = 0.127434 8.95089e-11 Force max component initial, final = 0.105039 7.74984e-11 Final line search alpha, max atom move = 1 7.74984e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61962 | 0.61962 | 0.61962 | 0.0 | 83.88 Neigh | 0.0095544 | 0.0095544 | 0.0095544 | 0.0 | 1.29 Comm | 0.033609 | 0.033609 | 0.033609 | 0.0 | 4.55 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.08 Other | | 0.07518 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15110 -516.0243 -516.0243 55.04949 -35.613626 68.080578 132.68152 -516.0243 0 15200 -516.02435 -516.02435 -0.19209906 0.19631782 -1.7323482 0.95973317 -516.02435 0 15300 -516.02435 -516.02435 -0.025528274 -0.16748448 0.094270665 -0.0033710082 -516.02435 0 15400 -516.02435 -516.02435 0.0084826394 0.018589878 -0.0091662955 0.016024336 -516.02435 0 15500 -516.02435 -516.02435 8.8763478e-05 4.1923968e-05 3.2969088e-05 0.00019139738 -516.02435 0 15553 -516.02435 -516.02435 -3.1332277e-06 -4.0588203e-06 -3.8532466e-06 -1.4876162e-06 -516.02435 0 Loop time of 1.04153 on 1 procs for 443 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.024301062 -516.024352951 -516.024352951 Force two-norm initial, final = 0.125785 5.26682e-09 Force max component initial, final = 0.10482 3.20667e-09 Final line search alpha, max atom move = 1 3.20667e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87778 | 0.87778 | 0.87778 | 0.0 | 84.28 Neigh | 0.037977 | 0.037977 | 0.037977 | 0.0 | 3.65 Comm | 0.040588 | 0.040588 | 0.040588 | 0.0 | 3.90 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.05 Other | | 0.08458 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 15553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15553 -516.01523 -516.01523 55.498469 -31.542197 66.035487 132.00212 -516.01523 0 15600 -516.01528 -516.01528 0.53488256 1.9375223 4.44163 -4.7745047 -516.01528 0 15700 -516.01528 -516.01528 -0.89743485 -0.71081715 -0.92834847 -1.0531389 -516.01528 0 15800 -516.01528 -516.01528 0.30923234 0.36647265 0.28900665 0.27221772 -516.01528 0 15900 -516.01528 -516.01528 0.04427197 -0.19096828 0.14652765 0.17725654 -516.01528 0 16000 -516.01528 -516.01528 0.0067327244 0.004297963 0.0023707147 0.013529496 -516.01528 0 16100 -516.01528 -516.01528 -1.3905914e-05 -0.00016993493 0.00026865492 -0.00014043773 -516.01528 0 16112 -516.01528 -516.01528 -0.0006781391 -0.00042589272 -0.001115285 -0.00049323955 -516.01528 0 Loop time of 1.02442 on 1 procs for 559 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 = -516.015231136 -516.0152822 -516.0152822 Force two-norm initial, final = 0.123888 1.03359e-06 Force max component initial, final = 0.104286 8.81133e-07 Final line search alpha, max atom move = 1 8.81133e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86039 | 0.86039 | 0.86039 | 0.0 | 83.99 Neigh | 0.010438 | 0.010438 | 0.010438 | 0.0 | 1.02 Comm | 0.018901 | 0.018901 | 0.018901 | 0.0 | 1.85 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.1339 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 16112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16112 -516.00635 -516.00635 55.831768 -27.380231 63.936284 130.93925 -516.00635 0 16200 -516.0064 -516.0064 -1.08525 1.7731329 -1.5315837 -3.4972992 -516.0064 0 16300 -516.0064 -516.0064 0.17435027 0.41736077 0.18177149 -0.076081454 -516.0064 0 16358 -516.0064 -516.0064 0.00075056656 0.0028476139 -0.00023671425 -0.00035919997 -516.0064 0 Loop time of 0.351433 on 1 procs for 246 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 = -516.00634774 -516.006397725 -516.006397725 Force two-norm initial, final = 0.121754 5.00951e-06 Force max component initial, final = 0.10345 2.24989e-06 Final line search alpha, max atom move = 1 2.24989e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29738 | 0.29738 | 0.29738 | 0.0 | 84.62 Neigh | 0.012519 | 0.012519 | 0.012519 | 0.0 | 3.56 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 4.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.08 Other | | 0.02599 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 16358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16358 -515.99768 -515.99768 56.092127 -23.095563 61.820828 129.55112 -515.99768 0 16400 -515.99773 -515.99773 0.40497063 -6.4160347 3.8690326 3.761914 -515.99773 0 16500 -515.99773 -515.99773 -0.082371453 0.2213667 -0.24326022 -0.22522085 -515.99773 0 16600 -515.99773 -515.99773 -0.087805397 -0.11288939 -0.011627205 -0.1388996 -515.99773 0 16700 -515.99773 -515.99773 -6.0010926e-05 -0.00094807651 0.0017610456 -0.00099300186 -515.99773 0 16800 -515.99773 -515.99773 4.8136309e-06 9.4287244e-06 -1.6850938e-05 2.1863106e-05 -515.99773 0 16833 -515.99773 -515.99773 -8.1074352e-07 -8.4924679e-06 -3.6656834e-06 9.7259208e-06 -515.99773 0 Loop time of 0.52911 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.997681111 -515.997729715 -515.997729715 Force two-norm initial, final = 0.119437 1.06317e-08 Force max component initial, final = 0.102357 7.68427e-09 Final line search alpha, max atom move = 1 7.68427e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.454 | 0.454 | 0.454 | 0.0 | 85.81 Neigh | 0.0098491 | 0.0098491 | 0.0098491 | 0.0 | 1.86 Comm | 0.015551 | 0.015551 | 0.015551 | 0.0 | 2.94 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.10 Other | | 0.04905 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 16833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16833 -515.98926 -515.98926 56.266185 -18.712878 59.67332 127.83811 -515.98926 0 16900 -515.98931 -515.98931 7.4950461 5.0551636 7.3499579 10.080017 -515.98931 0 17000 -515.98931 -515.98931 -0.049095526 -0.043867251 -0.15288029 0.049460959 -515.98931 0 17100 -515.98931 -515.98931 -0.043012628 0.033883385 -0.12383481 -0.03908646 -515.98931 0 17200 -515.98931 -515.98931 -0.0019608787 -0.0017609364 -0.002211961 -0.0019097386 -515.98931 0 17204 -515.98931 -515.98931 -0.010295605 -0.010288583 -0.0092054549 -0.011392777 -515.98931 0 Loop time of 0.418298 on 1 procs for 371 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.989259723 -515.989306774 -515.989306774 Force two-norm initial, final = 0.116943 1.41734e-05 Force max component initial, final = 0.101006 9.00153e-06 Final line search alpha, max atom move = 1 9.00153e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35661 | 0.35661 | 0.35661 | 0.0 | 85.25 Neigh | 0.010525 | 0.010525 | 0.010525 | 0.0 | 2.52 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 2.99 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.11 Other | | 0.03814 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 17204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17204 -515.98111 -515.98111 56.352782 -14.240177 57.488873 125.80965 -515.98111 0 17300 -515.98116 -515.98116 -0.23719457 -0.90929471 -0.68960262 0.88731362 -515.98116 0 17400 -515.98116 -515.98116 0.014610866 -0.23815181 -0.19960276 0.48158717 -515.98116 0 17500 -515.98116 -515.98116 0.0027872624 -0.0060341107 0.0071582213 0.0072376765 -515.98116 0 17566 -515.98116 -515.98116 0.00020865324 -0.014313709 0.0073158279 0.0076238404 -515.98116 0 Loop time of 0.405018 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 = -515.981110692 -515.981155998 -515.981155998 Force two-norm initial, final = 0.114286 1.42347e-05 Force max component initial, final = 0.0994071 1.13103e-05 Final line search alpha, max atom move = 1 1.13103e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34758 | 0.34758 | 0.34758 | 0.0 | 85.82 Neigh | 0.0076711 | 0.0076711 | 0.0076711 | 0.0 | 1.89 Comm | 0.011841 | 0.011841 | 0.011841 | 0.0 | 2.92 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.10 Other | | 0.03745 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 17566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17566 -515.97326 -515.97326 56.404658 -9.6499735 55.317355 123.54659 -515.97326 0 17600 -515.9733 -515.9733 8.6955591 5.9292685 16.347419 3.8099895 -515.9733 0 17700 -515.9733 -515.9733 0.15761371 -0.42156865 0.51649671 0.37791307 -515.9733 0 17800 -515.9733 -515.9733 -0.028463698 -0.040191761 -0.32962216 0.28442283 -515.9733 0 17900 -515.9733 -515.9733 -0.0059050151 -0.022313226 0.12207083 -0.11747265 -515.9733 0 18000 -515.9733 -515.9733 0.0071859736 0.044065024 -0.04459 0.022082897 -515.9733 0 18012 -515.9733 -515.9733 -0.0035938041 -0.0045790556 0.007755855 -0.013958212 -515.9733 0 Loop time of 0.505513 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.973259593 -515.973303007 -515.973303007 Force two-norm initial, final = 0.111546 1.44489e-05 Force max component initial, final = 0.0976222 1.10293e-05 Final line search alpha, max atom move = 1 1.10293e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43298 | 0.43298 | 0.43298 | 0.0 | 85.65 Neigh | 0.010391 | 0.010391 | 0.010391 | 0.0 | 2.06 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 2.95 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.10 Other | | 0.04668 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 18012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18012 -515.96573 -515.96573 56.390331 -4.9417799 53.116516 120.99626 -515.96573 0 18100 -515.96577 -515.96577 -3.1840367 -7.4310746 -2.1333946 0.012359259 -515.96577 0 18200 -515.96577 -515.96577 0.12036589 0.13171503 0.17380908 0.055573542 -515.96577 0 18267 -515.96577 -515.96577 -0.0016139486 -0.00057780441 0.0053502062 -0.0096142477 -515.96577 0 Loop time of 0.282866 on 1 procs for 255 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.96573065 -515.965772042 -515.965772042 Force two-norm initial, final = 0.108689 8.9668e-06 Force max component initial, final = 0.0956103 7.59709e-06 Final line search alpha, max atom move = 1 7.59709e-06 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24345 | 0.24345 | 0.24345 | 0.0 | 86.07 Neigh | 0.0050533 | 0.0050533 | 0.0050533 | 0.0 | 1.79 Comm | 0.0082376 | 0.0082376 | 0.0082376 | 0.0 | 2.91 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.10 Other | | 0.02582 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18267 -515.95855 -515.95855 56.343948 -0.12618455 50.90379 118.25424 -515.95855 0 18300 -515.95858 -515.95858 6.8669466 18.210196 14.720242 -12.329598 -515.95858 0 18400 -515.95859 -515.95859 -0.73364185 -0.56197983 -1.6820461 0.043100344 -515.95859 0 18500 -515.95859 -515.95859 -0.49136803 0.14666555 -0.37667872 -1.2440909 -515.95859 0 18600 -515.95859 -515.95859 -0.28129355 -0.17086754 -0.60770228 -0.06531085 -515.95859 0 18700 -515.95859 -515.95859 -0.0073949489 -0.0088975428 -0.0067791806 -0.0065081232 -515.95859 0 18800 -515.95859 -515.95859 0.00044479101 0.00042001949 0.00031411361 0.00060023993 -515.95859 0 18900 -515.95859 -515.95859 -3.4728786e-05 -1.8463259e-05 -7.0395756e-05 -1.5327344e-05 -515.95859 0 Loop time of 0.771632 on 1 procs for 633 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.958546731 -515.958586028 -515.958586028 Force two-norm initial, final = 0.105806 5.89106e-08 Force max component initial, final = 0.0934467 5.56298e-08 Final line search alpha, max atom move = 1 5.56298e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66715 | 0.66715 | 0.66715 | 0.0 | 86.46 Neigh | 0.010177 | 0.010177 | 0.010177 | 0.0 | 1.32 Comm | 0.022179 | 0.022179 | 0.022179 | 0.0 | 2.87 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.10 Other | | 0.07123 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 18900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18900 -515.95173 -515.95173 56.264589 4.7957753 48.687944 115.31005 -515.95173 0 19000 -515.95177 -515.95177 0.9192698 1.7002774 0.78014564 0.27738637 -515.95177 0 19100 -515.95177 -515.95177 0.060517455 0.20281604 -0.95216381 0.93090013 -515.95177 0 19200 -515.95177 -515.95177 0.18118 0.63114735 0.067547015 -0.15515438 -515.95177 0 19300 -515.95177 -515.95177 0.00246568 0.018234988 -0.025968349 0.015130401 -515.95177 0 19400 -515.95177 -515.95177 -0.00013419203 -0.00012095266 -0.00017053217 -0.00011109125 -515.95177 0 19500 -515.95177 -515.95177 -5.5738819e-06 2.4143552e-07 -6.2327071e-06 -1.0730374e-05 -515.95177 0 19560 -515.95177 -515.95177 1.0921802e-07 5.9209358e-07 -8.2723929e-08 -1.8171559e-07 -515.95177 0 Loop time of 0.879921 on 1 procs for 660 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951729519 -515.951766629 -515.951766629 Force two-norm initial, final = 0.102909 5.73302e-10 Force max component initial, final = 0.0911232 4.67915e-10 Final line search alpha, max atom move = 1 4.67915e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76892 | 0.76892 | 0.76892 | 0.0 | 87.39 Neigh | 0.0049222 | 0.0049222 | 0.0049222 | 0.0 | 0.56 Comm | 0.022158 | 0.022158 | 0.022158 | 0.0 | 2.52 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.09 Other | | 0.08295 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 19560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19560 -515.9453 -515.9453 56.153285 9.8268373 46.471464 112.16155 -515.9453 0 19600 -515.94533 -515.94533 2.0597312 -2.0246751 5.6212811 2.5825875 -515.94533 0 19700 -515.94533 -515.94533 0.073399356 0.041006347 -0.68067688 0.85986861 -515.94533 0 19800 -515.94533 -515.94533 -0.09147824 -0.27470591 -0.11186389 0.11213508 -515.94533 0 19858 -515.94533 -515.94533 0.0091106097 0.016954064 0.025845221 -0.015467456 -515.94533 0 Loop time of 0.342394 on 1 procs for 298 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.945299448 -515.945334347 -515.945334347 Force two-norm initial, final = 0.100023 3.65957e-05 Force max component initial, final = 0.0886381 2.04255e-05 Final line search alpha, max atom move = 1 2.04255e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29243 | 0.29243 | 0.29243 | 0.0 | 85.41 Neigh | 0.0082715 | 0.0082715 | 0.0082715 | 0.0 | 2.42 Comm | 0.0099709 | 0.0099709 | 0.0099709 | 0.0 | 2.91 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.11 Other | | 0.03126 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19858 -515.93928 -515.93928 56.026602 14.986264 44.272531 108.82101 -515.93928 0 19900 -515.93931 -515.93931 0.59405422 -3.7917996 -3.9256759 9.4996382 -515.93931 0 20000 -515.93931 -515.93931 -0.089146709 0.25907468 -0.63328691 0.10677209 -515.93931 0 20100 -515.93931 -515.93931 -0.0064797801 0.037732003 -0.019881085 -0.037290258 -515.93931 0 20200 -515.93931 -515.93931 -0.00099893949 -0.0029154325 -0.0017040572 0.0016226712 -515.93931 0 20300 -515.93931 -515.93931 1.2901127e-06 -1.0314916e-05 -8.5316769e-06 2.2716931e-05 -515.93931 0 20400 -515.93931 -515.93931 1.262554e-07 1.3260205e-07 8.1266716e-08 1.6489742e-07 -515.93931 0 20470 -515.93931 -515.93931 3.1228687e-09 2.9187708e-09 -1.0969469e-09 7.5467823e-09 -515.93931 0 Loop time of 1.36573 on 1 procs for 612 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 = -515.939275939 -515.939308617 -515.939308617 Force two-norm initial, final = 0.0971888 6.92433e-12 Force max component initial, final = 0.0860011 5.96423e-12 Final line search alpha, max atom move = 1 5.96423e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 86.05 Neigh | 0.0063415 | 0.0063415 | 0.0063415 | 0.0 | 0.46 Comm | 0.056279 | 0.056279 | 0.056279 | 0.0 | 4.12 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.06 Other | | 0.127 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 20470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20470 -515.93368 -515.93368 55.894997 20.253585 42.050911 105.38049 -515.93368 0 20500 -515.93371 -515.93371 5.6066509 20.258176 -11.089028 7.650804 -515.93371 0 20600 -515.93371 -515.93371 -1.2326111 -0.64991192 -1.1511961 -1.8967253 -515.93371 0 20700 -515.93371 -515.93371 1.2666725 0.55854718 2.0487266 1.1927438 -515.93371 0 20800 -515.93371 -515.93371 0.43588169 0.4410225 -0.4402629 1.3068855 -515.93371 0 20900 -515.93371 -515.93371 -0.015725851 -0.0035041805 -0.023936565 -0.019736806 -515.93371 0 20982 -515.93371 -515.93371 1.6027706e-08 8.4468795e-05 0.0001406555 -0.00022507621 -515.93371 0 Loop time of 0.659603 on 1 procs for 512 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 = -515.933677389 -515.933707752 -515.933707752 Force two-norm initial, final = 0.0944902 4.58227e-07 Force max component initial, final = 0.0832849 1.77884e-07 Final line search alpha, max atom move = 1 1.77884e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58476 | 0.58476 | 0.58476 | 0.0 | 88.65 Neigh | 0.004492 | 0.004492 | 0.004492 | 0.0 | 0.68 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 2.49 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.05326 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 20982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20982 -515.92852 -515.92852 55.769299 25.657731 39.858138 101.79203 -515.92852 0 21000 -515.92855 -515.92855 0.17416121 -6.231 19.15673 -12.403247 -515.92855 0 21100 -515.92855 -515.92855 0.0741502 -0.10186934 0.25427446 0.070045481 -515.92855 0 21200 -515.92855 -515.92855 -0.16376929 -0.10218409 -0.26829017 -0.12083361 -515.92855 0 21300 -515.92855 -515.92855 0.00039281468 -0.0027583177 0.019168764 -0.015232003 -515.92855 0 21400 -515.92855 -515.92855 -0.00024283059 -0.00054628969 0.0004272667 -0.00060946876 -515.92855 0 21497 -515.92855 -515.92855 -2.5341505e-08 5.2482643e-08 -1.0326336e-08 -1.1818082e-07 -515.92855 0 Loop time of 0.568412 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.928520999 -515.928549129 -515.928549129 Force two-norm initial, final = 0.0919469 1.05976e-10 Force max component initial, final = 0.0804516 9.3405e-11 Final line search alpha, max atom move = 1 9.3405e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49231 | 0.49231 | 0.49231 | 0.0 | 86.61 Neigh | 0.0062492 | 0.0062492 | 0.0062492 | 0.0 | 1.10 Comm | 0.016285 | 0.016285 | 0.016285 | 0.0 | 2.86 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.05289 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 21497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21497 -515.92377 -515.92377 34.143461 -16.679525 33.30464 85.805266 -515.92377 0 21500 -515.92378 -515.92378 39.577763 28.34442 8.5569159 81.831952 -515.92378 0 21600 -515.92379 -515.92379 -0.022380171 -0.11026913 0.023744628 0.019383994 -515.92379 0 21700 -515.92379 -515.92379 0.0039190681 0.034762565 -0.052602393 0.029597033 -515.92379 0 21732 -515.92379 -515.92379 -0.00051421856 -0.00025239293 -0.00070861 -0.00058165274 -515.92379 0 Loop time of 0.297871 on 1 procs for 235 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 = -515.923774056 -515.923793213 -515.923793213 Force two-norm initial, final = 0.0765037 1.20324e-06 Force max component initial, final = 0.0678187 5.60081e-07 Final line search alpha, max atom move = 1 5.60081e-07 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25843 | 0.25843 | 0.25843 | 0.0 | 86.76 Neigh | 0.0062435 | 0.0062435 | 0.0062435 | 0.0 | 2.10 Comm | 0.0079651 | 0.0079651 | 0.0079651 | 0.0 | 2.67 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.09 Other | | 0.02489 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 21732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21732 -515.91931 -515.91931 25.922864 -29.289983 29.535041 77.523533 -515.91931 0 21800 -515.91932 -515.91932 -3.057403 -0.94350082 -3.3507172 -4.8779912 -515.91932 0 21900 -515.91932 -515.91932 0.10231582 0.34062499 -0.20099837 0.16732083 -515.91932 0 22000 -515.91932 -515.91932 -0.24717891 -0.20649314 -0.23461774 -0.30042585 -515.91932 0 22100 -515.91932 -515.91932 -0.0017540766 -0.0095091494 0.0052870839 -0.0010401644 -515.91932 0 22138 -515.91932 -515.91932 -0.00010403211 0.0047462391 0.0023905033 -0.0074488388 -515.91932 0 Loop time of 0.468341 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.919307711 -515.919323046 -515.919323046 Force two-norm initial, final = 0.0716705 8.0067e-06 Force max component initial, final = 0.0612743 5.88748e-06 Final line search alpha, max atom move = 1 5.88748e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40257 | 0.40257 | 0.40257 | 0.0 | 85.96 Neigh | 0.0073884 | 0.0073884 | 0.0073884 | 0.0 | 1.58 Comm | 0.013614 | 0.013614 | 0.013614 | 0.0 | 2.91 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.09 Other | | 0.04423 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 22138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22138 -515.91513 -515.91513 24.557301 -26.600908 27.183344 73.089468 -515.91513 0 22200 -515.91514 -515.91514 -3.5702878 -4.814823 -0.3628311 -5.5332094 -515.91514 0 22300 -515.91514 -515.91514 -0.14336751 -0.17799979 -0.10265647 -0.14944626 -515.91514 0 22400 -515.91514 -515.91514 0.02885208 0.051574628 0.043374659 -0.0083930462 -515.91514 0 22425 -515.91514 -515.91514 -0.00083506674 -0.00070961633 -0.0062332249 0.004437641 -515.91514 0 Loop time of 0.313886 on 1 procs for 287 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915128884 -515.915142234 -515.915142234 Force two-norm initial, final = 0.0670783 1.50853e-05 Force max component initial, final = 0.0577705 4.92685e-06 Final line search alpha, max atom move = 1 4.92685e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27072 | 0.27072 | 0.27072 | 0.0 | 86.25 Neigh | 0.0053782 | 0.0053782 | 0.0053782 | 0.0 | 1.71 Comm | 0.0089934 | 0.0089934 | 0.0089934 | 0.0 | 2.87 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.10 Other | | 0.02842 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22425 -515.91125 -515.91125 23.151805 -23.928826 24.817977 68.566265 -515.91125 0 22500 -515.91126 -515.91126 -0.053833158 -0.097410519 -0.082520392 0.018431437 -515.91126 0 22600 -515.91126 -515.91126 -0.033996302 0.01499328 -0.13562196 0.018639774 -515.91126 0 22638 -515.91126 -515.91126 -0.0069381785 -0.011063979 -0.015879853 0.0061292959 -515.91126 0 Loop time of 0.338138 on 1 procs for 213 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 = -515.911247091 -515.911258562 -515.911258562 Force two-norm initial, final = 0.0624329 2.82235e-05 Force max component initial, final = 0.0541961 1.25519e-05 Final line search alpha, max atom move = 1 1.25519e-05 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28165 | 0.28165 | 0.28165 | 0.0 | 83.30 Neigh | 0.0033648 | 0.0033648 | 0.0033648 | 0.0 | 1.00 Comm | 0.0067904 | 0.0067904 | 0.0067904 | 0.0 | 2.01 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.07 Other | | 0.04605 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 22638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22638 -515.90767 -515.90767 21.700296 -21.27299 22.44298 63.930897 -515.90767 0 22700 -515.90768 -515.90768 -0.54963539 -0.15886386 -0.18500622 -1.3050361 -515.90768 0 22800 -515.90768 -515.90768 0.57571087 0.64487192 0.55475098 0.52750971 -515.90768 0 22822 -515.90768 -515.90768 -0.017303439 0.019839642 -0.028869553 -0.042880405 -515.90768 0 Loop time of 0.216104 on 1 procs for 184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.907669178 -515.907678914 -515.907678914 Force two-norm initial, final = 0.0577208 5.96433e-05 Force max component initial, final = 0.050533 3.38938e-05 Final line search alpha, max atom move = 1 3.38938e-05 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18587 | 0.18587 | 0.18587 | 0.0 | 86.01 Neigh | 0.0029733 | 0.0029733 | 0.0029733 | 0.0 | 1.38 Comm | 0.0062997 | 0.0062997 | 0.0062997 | 0.0 | 2.92 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.10 Other | | 0.02071 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 22822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22822 -515.9044 -515.9044 20.220614 -18.575833 20.06677 59.170907 -515.9044 0 22900 -515.90441 -515.90441 1.17913 1.7352961 -0.26878829 2.0708822 -515.90441 0 23000 -515.90441 -515.90441 0.12554878 -0.033765589 0.25664004 0.15377189 -515.90441 0 23100 -515.90441 -515.90441 0.2279639 0.39838863 0.25421108 0.031291996 -515.90441 0 23200 -515.90441 -515.90441 0.073748709 0.065915433 0.085892426 0.069438269 -515.90441 0 23300 -515.90441 -515.90441 -1.9758492e-05 -8.4767671e-06 -2.5612127e-05 -2.5186582e-05 -515.90441 0 23400 -515.90441 -515.90441 9.1823913e-08 -8.4571024e-06 5.5142397e-06 3.2183344e-06 -515.90441 0 23500 -515.90441 -515.90441 3.2145252e-08 7.5954558e-08 -2.4968431e-08 4.544963e-08 -515.90441 0 23514 -515.90441 -515.90441 -2.7683257e-09 -4.7460285e-09 1.7442664e-10 -3.7333753e-09 -515.90441 0 Loop time of 1.0385 on 1 procs for 692 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 = -515.904401177 -515.904409305 -515.904409305 Force two-norm initial, final = 0.0529215 7.70898e-12 Force max component initial, final = 0.0467712 3.75154e-12 Final line search alpha, max atom move = 1 3.75154e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87764 | 0.87764 | 0.87764 | 0.0 | 84.51 Neigh | 0.0042455 | 0.0042455 | 0.0042455 | 0.0 | 0.41 Comm | 0.037215 | 0.037215 | 0.037215 | 0.0 | 3.58 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.07 Other | | 0.1185 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 23514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23514 -515.90145 -515.90145 18.741968 -15.93899 17.735826 54.429069 -515.90145 0 23600 -515.90145 -515.90145 0.70855348 0.36428445 1.7008096 0.06056634 -515.90145 0 23700 -515.90145 -515.90145 0.33531246 0.337039 0.65216417 0.016734222 -515.90145 0 23750 -515.90145 -515.90145 0.0082052498 -0.017085337 0.025891136 0.01580995 -515.90145 0 Loop time of 0.504034 on 1 procs for 236 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 = -515.901448322 -515.901454897 -515.901454897 Force two-norm initial, final = 0.04818 3.799e-05 Force max component initial, final = 0.0430235 2.04659e-05 Final line search alpha, max atom move = 1 2.04659e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4536 | 0.4536 | 0.4536 | 0.0 | 89.99 Neigh | 0.0027337 | 0.0027337 | 0.0027337 | 0.0 | 0.54 Comm | 0.02356 | 0.02356 | 0.02356 | 0.0 | 4.67 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.05 Other | | 0.02384 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 23750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23750 -515.89881 -515.89881 17.242753 -13.296845 15.409727 49.615378 -515.89881 0 23800 -515.89882 -515.89882 -0.71639514 -0.84512227 -3.1913373 1.8872742 -515.89882 0 23900 -515.89882 -515.89882 0.010013422 -0.034609766 0.017593239 0.047056794 -515.89882 0 24000 -515.89882 -515.89882 -0.0023538136 0.088188507 -0.027086753 -0.068163194 -515.89882 0 24100 -515.89882 -515.89882 -0.00040098341 -0.00079210413 -0.00032392471 -8.692137e-05 -515.89882 0 24112 -515.89882 -515.89882 0.00030620583 0.00030948926 0.00031229692 0.00029683131 -515.89882 0 Loop time of 0.784449 on 1 procs for 362 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 = -515.898814817 -515.898820044 -515.898820044 Force two-norm initial, final = 0.0434107 6.2552e-07 Force max component initial, final = 0.039219 2.46861e-07 Final line search alpha, max atom move = 1 2.46861e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64371 | 0.64371 | 0.64371 | 0.0 | 82.06 Neigh | 0.018249 | 0.018249 | 0.018249 | 0.0 | 2.33 Comm | 0.025636 | 0.025636 | 0.025636 | 0.0 | 3.27 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.012608 | 0.012608 | 0.012608 | 0.0 | 1.61 Other | | 0.08414 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24112 -515.8965 -515.8965 15.716166 -10.623107 13.037665 44.733941 -515.8965 0 24200 -515.89651 -515.89651 -0.050228261 -0.46440476 -0.2934701 0.60719009 -515.89651 0 24300 -515.89651 -515.89651 0.11218965 0.10152531 0.13342803 0.1016156 -515.89651 0 24392 -515.89651 -515.89651 0.00054467576 -0.0037801783 -0.027920919 0.033335125 -515.89651 0 Loop time of 0.439972 on 1 procs for 280 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 = -515.896504306 -515.896508321 -515.896508321 Force two-norm initial, final = 0.0386099 3.78777e-05 Force max component initial, final = 0.0353608 2.63503e-05 Final line search alpha, max atom move = 1 2.63503e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38011 | 0.38011 | 0.38011 | 0.0 | 86.39 Neigh | 0.0035992 | 0.0035992 | 0.0035992 | 0.0 | 0.82 Comm | 0.0086699 | 0.0086699 | 0.0086699 | 0.0 | 1.97 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.07 Other | | 0.04726 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 24392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24392 -515.89452 -515.89452 14.186403 -7.9759574 10.667369 39.867797 -515.89452 0 24400 -515.89452 -515.89452 14.900812 4.6292443 21.86726 18.205932 -515.89452 0 24500 -515.89452 -515.89452 -0.011606837 -0.0076817318 -0.031979371 0.004840591 -515.89452 0 24574 -515.89452 -515.89452 -0.00083177583 -0.00029117628 -0.00074193614 -0.0014622151 -515.89452 0 Loop time of 0.206737 on 1 procs for 182 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894519584 -515.894522549 -515.894522549 Force two-norm initial, final = 0.0338765 1.97074e-06 Force max component initial, final = 0.0315146 1.15584e-06 Final line search alpha, max atom move = 1 1.15584e-06 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17952 | 0.17952 | 0.17952 | 0.0 | 86.83 Neigh | 0.0020108 | 0.0020108 | 0.0020108 | 0.0 | 0.97 Comm | 0.0059497 | 0.0059497 | 0.0059497 | 0.0 | 2.88 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.10 Other | | 0.019 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 24574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24574 -515.89286 -515.89286 12.646881 -5.32617 8.3565856 34.910228 -515.89286 0 24600 -515.89286 -515.89286 0.62883971 5.1990924 0.26988118 -3.5824545 -515.89286 0 24700 -515.89286 -515.89286 0.078043039 0.092684274 0.10442118 0.037023668 -515.89286 0 24800 -515.89286 -515.89286 -0.00074596656 -0.0063678667 0.0024350523 0.0016949148 -515.89286 0 24900 -515.89286 -515.89286 -0.00010646523 3.8302193e-05 -0.00018528392 -0.00017241396 -515.89286 0 24966 -515.89286 -515.89286 1.8923297e-06 -1.284933e-05 1.8396944e-05 1.2937467e-07 -515.89286 0 Loop time of 0.643093 on 1 procs for 392 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 = -515.892862721 -515.892864811 -515.892864811 Force two-norm initial, final = 0.0291607 1.86839e-08 Force max component initial, final = 0.027596 1.45426e-08 Final line search alpha, max atom move = 1 1.45426e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57594 | 0.57594 | 0.57594 | 0.0 | 89.56 Neigh | 0.002296 | 0.002296 | 0.002296 | 0.0 | 0.36 Comm | 0.012053 | 0.012053 | 0.012053 | 0.0 | 1.87 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.07 Other | | 0.05228 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 24966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24966 -515.89154 -515.89154 11.108234 -2.6815247 6.0252662 29.980959 -515.89154 0 25000 -515.89154 -515.89154 0.64336436 0.011163724 1.360257 0.55867239 -515.89154 0 25100 -515.89154 -515.89154 0.1372717 -0.039379662 0.68266171 -0.23146694 -515.89154 0 25200 -515.89154 -515.89154 0.015133527 0.24930342 -0.048850252 -0.15505259 -515.89154 0 25300 -515.89154 -515.89154 0.1307232 0.1272646 0.3452595 -0.080354504 -515.89154 0 25382 -515.89154 -515.89154 -0.056239854 -0.052973339 -0.049575336 -0.066170886 -515.89154 0 Loop time of 0.588177 on 1 procs for 416 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 = -515.891535095 -515.891536475 -515.891536475 Force two-norm initial, final = 0.0245795 7.77551e-05 Force max component initial, final = 0.0236996 5.23073e-05 Final line search alpha, max atom move = 1 5.23073e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5149 | 0.5149 | 0.5149 | 0.0 | 87.54 Neigh | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.13 Comm | 0.012105 | 0.012105 | 0.012105 | 0.0 | 2.06 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.07 Other | | 0.05987 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 25382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25382 -515.89054 -515.89054 9.5162088 -0.092870269 3.6519921 24.989504 -515.89054 0 25400 -515.89054 -515.89054 -0.3202921 -0.61481798 0.18873511 -0.53479343 -515.89054 0 25500 -515.89054 -515.89054 -0.002412869 -0.050561649 0.04981319 -0.0064901481 -515.89054 0 25600 -515.89054 -515.89054 5.7101543e-06 -0.00089493781 0.0012501194 -0.00033805113 -515.89054 0 25700 -515.89054 -515.89054 1.5339469e-05 2.2175554e-05 7.4739007e-06 1.6368951e-05 -515.89054 0 25800 -515.89054 -515.89054 6.7581508e-08 -5.306521e-08 3.2442729e-07 -6.8617556e-08 -515.89054 0 25802 -515.89054 -515.89054 7.9889525e-09 1.3800191e-08 -1.9319367e-09 1.2098603e-08 -515.89054 0 Loop time of 0.44336 on 1 procs for 420 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890537369 -515.89053821 -515.89053821 Force two-norm initial, final = 0.0201432 4.41359e-11 Force max component initial, final = 0.0197541 1.09091e-11 Final line search alpha, max atom move = 1 1.09091e-11 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37798 | 0.37798 | 0.37798 | 0.0 | 85.25 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.25 Comm | 0.011762 | 0.011762 | 0.011762 | 0.0 | 2.65 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.09 Other | | 0.052 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 25802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25802 -515.88987 -515.88987 8.0433042 2.5978883 1.386592 20.145432 -515.88987 0 25900 -515.88987 -515.88987 -0.026160784 -0.030754548 -0.02590279 -0.021825015 -515.88987 0 25901 -515.88987 -515.88987 0.014385304 0.0090752934 0.083813497 -0.049732878 -515.88987 0 Loop time of 0.0960751 on 1 procs for 99 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88986951 -515.889869981 -515.889869981 Force two-norm initial, final = 0.0161892 8.26332e-05 Force max component initial, final = 0.015925 6.6255e-05 Final line search alpha, max atom move = 1 6.6255e-05 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084395 | 0.084395 | 0.084395 | 0.0 | 87.84 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.80 Comm | 0.0026276 | 0.0026276 | 0.0026276 | 0.0 | 2.73 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Modify | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.10 Other | | 0.00814 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 25901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25901 -515.88953 -515.88953 6.5424126 5.2471148 -0.83542909 15.215552 -515.88953 0 26000 -515.88953 -515.88953 0.032360464 -0.097337249 0.21930756 -0.024888918 -515.88953 0 26100 -515.88953 -515.88953 0.00013241088 -0.00078987493 0.0013003418 -0.00011323429 -515.88953 0 26200 -515.88953 -515.88953 2.520621e-05 9.9981239e-07 -8.7809161e-07 7.5496908e-05 -515.88953 0 26268 -515.88953 -515.88953 -4.0433819e-08 9.908215e-08 1.112997e-07 -3.316833e-07 -515.88953 0 Loop time of 0.407302 on 1 procs for 367 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 = -515.889530797 -515.889531068 -515.889531068 Force two-norm initial, final = 0.0128554 5.97162e-09 Force max component initial, final = 0.0120279 1.4512e-09 Final line search alpha, max atom move = 1 1.4512e-09 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35907 | 0.35907 | 0.35907 | 0.0 | 88.16 Neigh | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.28 Comm | 0.01096 | 0.01096 | 0.01096 | 0.0 | 2.69 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.10 Other | | 0.03567 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 26268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26268 -515.88952 -515.88952 5.022831 7.8759408 -3.2198702 10.412422 -515.88952 0 26300 -515.88952 -515.88952 0.26063891 0.70254041 -0.67614496 0.75552128 -515.88952 0 26400 -515.88952 -515.88952 0.0030224633 0.0082549093 0.0013517382 -0.00053925766 -515.88952 0 26500 -515.88952 -515.88952 0.0009737033 0.00082452965 0.0012705918 0.00082598844 -515.88952 0 26600 -515.88952 -515.88952 2.4242785e-06 2.909293e-05 -4.5072405e-05 2.325231e-05 -515.88952 0 26700 -515.88952 -515.88952 -9.9112363e-09 1.2024086e-07 -1.0052883e-07 -4.9445743e-08 -515.88952 0 26763 -515.88952 -515.88952 -1.3795077e-09 -4.5107814e-10 -6.1679567e-09 2.4805117e-09 -515.88952 0 Loop time of 0.748057 on 1 procs for 495 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 = -515.889519812 -515.889520059 -515.889520059 Force two-norm initial, final = 0.0109429 9.94078e-12 Force max component initial, final = 0.00823109 4.87584e-12 Final line search alpha, max atom move = 1 4.87584e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64843 | 0.64843 | 0.64843 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016083 | 0.016083 | 0.016083 | 0.0 | 2.15 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.024957 | 0.024957 | 0.024957 | 0.0 | 3.34 Other | | 0.05847 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 26763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26763 -515.88983 -515.88983 3.5259412 10.50986 -5.5172293 5.5851926 -515.88983 0 26800 -515.88983 -515.88983 -0.39400714 -0.60494442 -0.069455349 -0.50762164 -515.88983 0 26900 -515.88983 -515.88983 -0.0034035666 -0.0037784957 -0.014695286 0.0082630817 -515.88983 0 26950 -515.88983 -515.88983 -0.0034121923 -0.0019451738 -0.011180769 0.0028893657 -515.88983 0 Loop time of 0.194595 on 1 procs for 187 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889834463 -515.889834851 -515.889834851 Force two-norm initial, final = 0.0110446 9.40894e-06 Force max component initial, final = 0.00830813 8.83854e-06 Final line search alpha, max atom move = 1 8.83854e-06 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17154 | 0.17154 | 0.17154 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053172 | 0.0053172 | 0.0053172 | 0.0 | 2.73 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.11 Other | | 0.01749 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 26950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26950 -515.89047 -515.89047 2.0434706 13.141631 -7.8193022 0.80808293 -515.89047 0 27000 -515.89047 -515.89047 0.017136714 -0.0013805958 0.072330496 -0.019539759 -515.89047 0 27100 -515.89047 -515.89047 0.00059834649 -0.005113207 0.0026505053 0.0042577411 -515.89047 0 27200 -515.89047 -515.89047 -1.1881893e-05 -1.3960781e-05 1.0346597e-06 -2.2719557e-05 -515.89047 0 27222 -515.89047 -515.89047 1.2560898e-06 7.761942e-06 1.4645103e-06 -5.458183e-06 -515.89047 0 Loop time of 0.580976 on 1 procs for 272 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 = -515.89047195 -515.890472644 -515.890472644 Force two-norm initial, final = 0.0131323 7.76157e-09 Force max component initial, final = 0.0103886 6.13587e-09 Final line search alpha, max atom move = 1 6.13587e-09 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52184 | 0.52184 | 0.52184 | 0.0 | 89.82 Neigh | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.20 Comm | 0.0083098 | 0.0083098 | 0.0083098 | 0.0 | 1.43 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.05 Other | | 0.04928 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 27222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27222 -515.89143 -515.89143 0.58885131 15.778718 -10.094021 -3.9181433 -515.89143 0 27300 -515.89143 -515.89143 -4.1965816e-05 0.00096203711 -0.001750784 0.00066284942 -515.89143 0 27391 -515.89143 -515.89143 -8.5872868e-05 0.0003042145 -0.00035404603 -0.00020778707 -515.89143 0 Loop time of 0.337932 on 1 procs for 169 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891428774 -515.891429933 -515.891429933 Force two-norm initial, final = 0.0164283 4.17555e-07 Force max component initial, final = 0.0124732 2.79878e-07 Final line search alpha, max atom move = 1 2.79878e-07 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28658 | 0.28658 | 0.28658 | 0.0 | 84.81 Neigh | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.34 Comm | 0.0045867 | 0.0045867 | 0.0045867 | 0.0 | 1.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.05 Other | | 0.04542 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 27391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27391 -515.8927 -515.8927 -0.83255626 18.414522 -12.36541 -8.5467811 -515.8927 0 27400 -515.8927 -515.8927 -5.7539269 -2.7496495 -5.772387 -8.7397442 -515.8927 0 27500 -515.8927 -515.8927 0.024421842 0.26317076 0.17113387 -0.3610391 -515.8927 0 27600 -515.8927 -515.8927 0.035257862 0.040797353 0.056589918 0.0083863165 -515.8927 0 27700 -515.8927 -515.8927 0.0085529838 0.006608535 0.0030747737 0.015975643 -515.8927 0 27755 -515.8927 -515.8927 -0.0016141481 -0.0014233628 -0.0018645004 -0.0015545812 -515.8927 0 Loop time of 0.675815 on 1 procs for 364 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 = -515.892700713 -515.892702491 -515.892702491 Force two-norm initial, final = 0.0203145 2.64854e-06 Force max component initial, final = 0.0145569 1.47391e-06 Final line search alpha, max atom move = 1 1.47391e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60495 | 0.60495 | 0.60495 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092192 | 0.0092192 | 0.0092192 | 0.0 | 1.36 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.05 Other | | 0.06124 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 27755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27755 -515.89428 -515.89428 -2.219003 21.045624 -14.623169 -13.079464 -515.89428 0 27800 -515.89429 -515.89429 2.0613574 2.3258637 1.7212914 2.1369171 -515.89429 0 27900 -515.89429 -515.89429 -0.15267933 -0.0086878662 0.22975491 -0.67910503 -515.89429 0 28000 -515.89429 -515.89429 -0.0058677613 -0.061257642 -0.053044551 0.09669891 -515.89429 0 28100 -515.89429 -515.89429 0.014863443 0.045909866 0.020805889 -0.022125427 -515.89429 0 28200 -515.89429 -515.89429 -0.00010560751 -0.00030678112 -0.00024209618 0.00023205476 -515.89429 0 28300 -515.89429 -515.89429 5.8704914e-08 3.0475526e-07 1.1781481e-07 -2.4645533e-07 -515.89429 0 28326 -515.89429 -515.89429 3.0226147e-08 1.4978937e-07 -6.6657647e-09 -5.2445164e-08 -515.89429 0 Loop time of 0.812497 on 1 procs for 571 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 = -515.894282813 -515.894285354 -515.894285354 Force two-norm initial, final = 0.0244666 1.27006e-10 Force max component initial, final = 0.0166368 1.18409e-10 Final line search alpha, max atom move = 1 1.18409e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69509 | 0.69509 | 0.69509 | 0.0 | 85.55 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.10 Comm | 0.029768 | 0.029768 | 0.029768 | 0.0 | 3.66 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.08 Other | | 0.08611 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 28326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28326 -515.89617 -515.89617 -3.5669971 23.675976 -16.864883 -17.512084 -515.89617 0 28400 -515.89617 -515.89617 0.284163 -0.89376067 0.66200637 1.0842433 -515.89617 0 28500 -515.89617 -515.89617 0.24260816 0.1500182 0.63523159 -0.0574253 -515.89617 0 28545 -515.89617 -515.89617 -0.022877001 0.056770999 0.0024756397 -0.12787764 -515.89617 0 Loop time of 0.249813 on 1 procs for 219 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.896169364 -515.896172804 -515.896172804 Force two-norm initial, final = 0.0287353 0.000126784 Force max component initial, final = 0.018716 0.000101089 Final line search alpha, max atom move = 1 0.000101089 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21807 | 0.21807 | 0.21807 | 0.0 | 87.29 Neigh | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.50 Comm | 0.0070584 | 0.0070584 | 0.0070584 | 0.0 | 2.83 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.10 Other | | 0.02316 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 28545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28545 -515.89835 -515.89835 -4.8957717 26.369111 -19.097138 -21.959288 -515.89835 0 28600 -515.89836 -515.89836 -0.031405489 -0.45835486 0.17173506 0.19240333 -515.89836 0 28700 -515.89836 -515.89836 0.027544886 0.05529893 -0.079338412 0.10667414 -515.89836 0 28753 -515.89836 -515.89836 0.13392726 0.15878406 0.14685334 0.096144386 -515.89836 0 Loop time of 0.240684 on 1 procs for 208 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.898353878 -515.898358343 -515.898358343 Force two-norm initial, final = 0.0331217 0.000188564 Force max component initial, final = 0.0208449 0.000125518 Final line search alpha, max atom move = 1 0.000125518 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20978 | 0.20978 | 0.20978 | 0.0 | 87.16 Neigh | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.49 Comm | 0.0068259 | 0.0068259 | 0.0068259 | 0.0 | 2.84 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.10 Other | | 0.02262 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 28753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28753 -515.90083 -515.90083 -6.002227 29.104985 -21.175809 -25.935857 -515.90083 0 28800 -515.90083 -515.90083 -0.015615745 -0.13645878 0.16169279 -0.072081239 -515.90083 0 28900 -515.90083 -515.90083 -0.33582076 -0.31893236 -0.050435673 -0.63809425 -515.90083 0 29000 -515.90083 -515.90083 -0.015913121 -0.0556313 0.05495693 -0.047064991 -515.90083 0 29030 -515.90083 -515.90083 -0.088357812 -0.176711 -0.10824321 0.019880778 -515.90083 0 Loop time of 0.324597 on 1 procs for 277 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900829056 -515.900834658 -515.900834658 Force two-norm initial, final = 0.0373293 0.000188266 Force max component initial, final = 0.0230076 0.000139688 Final line search alpha, max atom move = 1 0.000139688 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28172 | 0.28172 | 0.28172 | 0.0 | 86.79 Neigh | 0.0022881 | 0.0022881 | 0.0022881 | 0.0 | 0.70 Comm | 0.0094249 | 0.0094249 | 0.0094249 | 0.0 | 2.90 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.10 Other | | 0.03076 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 29030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29030 -515.90359 -515.90359 -7.4401153 31.399276 -23.639487 -30.080135 -515.90359 0 29100 -515.90359 -515.90359 0.17195619 0.41168124 0.20689439 -0.10270707 -515.90359 0 29200 -515.90359 -515.90359 -0.48233395 -0.3663476 -0.56335675 -0.51729749 -515.90359 0 29300 -515.90359 -515.90359 -0.042524007 -0.015520119 0.072864185 -0.18491609 -515.90359 0 29400 -515.90359 -515.90359 0.048168158 0.044208313 0.058785826 0.041510336 -515.90359 0 29437 -515.90359 -515.90359 -0.004479019 -0.0013710961 -0.0088055279 -0.003260433 -515.90359 0 Loop time of 0.700824 on 1 procs for 407 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 = -515.903586758 -515.903593606 -515.903593606 Force two-norm initial, final = 0.0415442 8.84984e-06 Force max component initial, final = 0.0248211 6.96077e-06 Final line search alpha, max atom move = 1 6.96077e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6096 | 0.6096 | 0.6096 | 0.0 | 86.98 Neigh | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.28 Comm | 0.012398 | 0.012398 | 0.012398 | 0.0 | 1.77 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.07 Other | | 0.0763 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 29437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29437 -515.90662 -515.90662 -11.813475 26.882113 -26.399391 -35.923146 -515.90662 0 29500 -515.90663 -515.90663 -3.8168343 -3.1993333 -2.7921828 -5.4589867 -515.90663 0 29600 -515.90663 -515.90663 0.051857857 0.054521914 0.18471903 -0.083667373 -515.90663 0 29700 -515.90663 -515.90663 -0.00028197145 -0.00044635821 -5.9225327e-05 -0.00034033082 -515.90663 0 29800 -515.90663 -515.90663 2.1193145e-07 -2.4571517e-05 -8.6177545e-06 3.3825066e-05 -515.90663 0 29847 -515.90663 -515.90663 2.2497377e-07 -7.5081445e-08 6.6619985e-07 8.3802898e-08 -515.90663 0 Loop time of 0.418057 on 1 procs for 410 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.906619162 -515.906627942 -515.906627942 Force two-norm initial, final = 0.044028 1.28762e-09 Force max component initial, final = 0.0283971 5.26626e-10 Final line search alpha, max atom move = 1 5.26626e-10 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36559 | 0.36559 | 0.36559 | 0.0 | 87.45 Neigh | 0.0025773 | 0.0025773 | 0.0025773 | 0.0 | 0.62 Comm | 0.011882 | 0.011882 | 0.011882 | 0.0 | 2.84 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.10 Other | | 0.0375 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 29847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29847 -515.91002 -515.91002 -36.95038 -23.801223 -33.452141 -53.597777 -515.91002 0 29900 -515.91004 -515.91004 -0.42876975 -0.32842431 -0.8678299 -0.090055036 -515.91004 0 30000 -515.91004 -515.91004 -0.57790411 0.13656187 -0.41041544 -1.4598587 -515.91004 0 30100 -515.91004 -515.91004 -0.0084127425 0.0063851333 -0.012025536 -0.019597825 -515.91004 0 30117 -515.91004 -515.91004 -0.0065668827 0.0044554273 -0.0083381989 -0.015817877 -515.91004 0 Loop time of 0.27351 on 1 procs for 270 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.910024783 -515.910040605 -515.910040605 Force two-norm initial, final = 0.0571613 1.66927e-05 Force max component initial, final = 0.0423684 1.25037e-05 Final line search alpha, max atom move = 1 1.25037e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23845 | 0.23845 | 0.23845 | 0.0 | 87.18 Neigh | 0.003145 | 0.003145 | 0.003145 | 0.0 | 1.15 Comm | 0.0076859 | 0.0076859 | 0.0076859 | 0.0 | 2.81 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.09 Other | | 0.02392 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 30117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30117 -515.91387 -515.91387 -36.888971 -18.462327 -35.45152 -56.753065 -515.91387 0 30200 -515.91388 -515.91388 -2.9754088 -0.011230272 -6.6333999 -2.2815963 -515.91388 0 30300 -515.91388 -515.91388 -0.54590551 -1.1804235 -0.045692376 -0.41160065 -515.91388 0 30400 -515.91388 -515.91388 -0.2833008 0.011272111 -0.69068907 -0.17048546 -515.91388 0 30446 -515.91388 -515.91388 -0.059968551 0.015529324 -0.083891552 -0.11154343 -515.91388 0 Loop time of 0.358493 on 1 procs for 329 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.913866689 -515.91388411 -515.91388411 Force two-norm initial, final = 0.0589144 0.000127495 Force max component initial, final = 0.0448616 8.8171e-05 Final line search alpha, max atom move = 1 8.8171e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30973 | 0.30973 | 0.30973 | 0.0 | 86.40 Neigh | 0.0056987 | 0.0056987 | 0.0056987 | 0.0 | 1.59 Comm | 0.010278 | 0.010278 | 0.010278 | 0.0 | 2.87 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.10 Other | | 0.03236 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 30446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30446 -515.91812 -515.91812 -36.86038 -13.246524 -37.508421 -59.826194 -515.91812 0 30500 -515.91814 -515.91814 -0.48543985 -2.8133188 0.56684631 0.79015292 -515.91814 0 30600 -515.91814 -515.91814 0.71406268 0.071112486 1.4036738 0.66740176 -515.91814 0 30700 -515.91814 -515.91814 0.17002592 -0.13774374 -0.1009292 0.7487507 -515.91814 0 30800 -515.91814 -515.91814 -0.3293414 -0.30953565 -0.38688898 -0.29159957 -515.91814 0 30900 -515.91814 -515.91814 -0.0030124759 -0.0027713828 -0.0029083443 -0.0033577007 -515.91814 0 30923 -515.91814 -515.91814 0.00089028406 0.00089754697 0.00083302077 0.00094028443 -515.91814 0 Loop time of 0.63004 on 1 procs for 477 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 = -515.91812229 -515.918141326 -515.918141326 Force two-norm initial, final = 0.0610514 1.26538e-06 Force max component initial, final = 0.0472897 7.43244e-07 Final line search alpha, max atom move = 1 7.43244e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54331 | 0.54331 | 0.54331 | 0.0 | 86.23 Neigh | 0.0028238 | 0.0028238 | 0.0028238 | 0.0 | 0.45 Comm | 0.014049 | 0.014049 | 0.014049 | 0.0 | 2.23 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.08 Other | | 0.06926 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 30923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30923 -515.92277 -515.92277 -36.703401 -8.1796245 -39.407092 -62.523485 -515.92277 0 31000 -515.92279 -515.92279 0.39305266 1.4457358 0.15970909 -0.42628688 -515.92279 0 31100 -515.92279 -515.92279 0.22771495 -0.65304553 0.62853816 0.70765221 -515.92279 0 31200 -515.92279 -515.92279 -0.32392827 -0.76784567 -0.049291159 -0.15464797 -515.92279 0 31300 -515.92279 -515.92279 -0.013611047 -0.034012295 -0.031059946 0.024239101 -515.92279 0 31400 -515.92279 -515.92279 -1.3659152e-05 -0.00025521721 0.00013276055 8.1479204e-05 -515.92279 0 31491 -515.92279 -515.92279 7.9012256e-06 1.2273261e-05 1.9167918e-06 9.513624e-06 -515.92279 0 Loop time of 0.646954 on 1 procs for 568 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.922773593 -515.922794254 -515.922794254 Force two-norm initial, final = 0.0632207 1.5206e-08 Force max component initial, final = 0.0494206 9.70098e-09 Final line search alpha, max atom move = 1 9.70098e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5651 | 0.5651 | 0.5651 | 0.0 | 87.35 Neigh | 0.0035203 | 0.0035203 | 0.0035203 | 0.0 | 0.54 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 2.77 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.10 Other | | 0.05962 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 31491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31491 -515.9278 -515.9278 -36.59489 -3.2241421 -41.391464 -65.169064 -515.9278 0 31500 -515.92782 -515.92782 -29.338903 -3.2501809 -36.511553 -48.254974 -515.92782 0 31600 -515.92782 -515.92782 -4.0316219 -6.4927065 -1.7602462 -3.841913 -515.92782 0 31700 -515.92782 -515.92782 -0.22690703 -0.060077243 -0.42568087 -0.19496298 -515.92782 0 31800 -515.92782 -515.92782 -0.022151837 -0.069006972 0.013142791 -0.01059133 -515.92782 0 31900 -515.92782 -515.92782 -0.062897368 -0.035019083 -0.1018786 -0.051794419 -515.92782 0 32000 -515.92782 -515.92782 -3.8900255e-05 8.859662e-06 -8.633878e-05 -3.9221647e-05 -515.92782 0 32100 -515.92782 -515.92782 -1.325617e-08 -1.3727719e-08 -1.8500974e-08 -7.5398163e-09 -515.92782 0 32164 -515.92782 -515.92782 -4.0132018e-08 -1.8250461e-09 -6.7727303e-08 -5.0843704e-08 -515.92782 0 Loop time of 0.876718 on 1 procs for 673 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 = -515.927801745 -515.927824001 -515.927824001 Force two-norm initial, final = 0.0656753 7.47178e-11 Force max component initial, final = 0.0515105 5.35315e-11 Final line search alpha, max atom move = 1 5.35315e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77391 | 0.77391 | 0.77391 | 0.0 | 88.27 Neigh | 0.0039926 | 0.0039926 | 0.0039926 | 0.0 | 0.46 Comm | 0.032603 | 0.032603 | 0.032603 | 0.0 | 3.72 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.08 Other | | 0.0654 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 32164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32164 -515.93319 -515.93319 -36.461264 1.6276817 -43.370265 -67.641209 -515.93319 0 32200 -515.93321 -515.93321 -2.0355405 -9.1208528 -0.53588031 3.5501115 -515.93321 0 32300 -515.93321 -515.93321 2.7583083 3.5838843 2.3557435 2.3352972 -515.93321 0 32400 -515.93321 -515.93321 -0.51546445 -0.51170764 0.049635859 -1.0843216 -515.93321 0 32500 -515.93321 -515.93321 0.47335376 0.4172466 0.49893042 0.50388427 -515.93321 0 32600 -515.93321 -515.93321 -0.0037645646 0.034552385 -0.030700333 -0.015145746 -515.93321 0 32696 -515.93321 -515.93321 0.00030000545 0.00041988979 0.00049785688 -1.7730322e-05 -515.93321 0 Loop time of 0.945895 on 1 procs for 532 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 = -515.933186898 -515.93321073 -515.93321073 Force two-norm initial, final = 0.0682504 5.20668e-07 Force max component initial, final = 0.0534633 3.93496e-07 Final line search alpha, max atom move = 1 3.93496e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80437 | 0.80437 | 0.80437 | 0.0 | 85.04 Neigh | 0.0050681 | 0.0050681 | 0.0050681 | 0.0 | 0.54 Comm | 0.040796 | 0.040796 | 0.040796 | 0.0 | 4.31 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.06 Other | | 0.09495 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 32696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32696 -515.93891 -515.93891 -36.28309 6.3877252 -45.333294 -69.903701 -515.93891 0 32700 -515.93892 -515.93892 -96.608235 -125.1615 -32.979925 -131.68328 -515.93892 0 32800 -515.93893 -515.93893 0.97846895 0.77653367 -2.4444978 4.603371 -515.93893 0 32900 -515.93893 -515.93893 -0.44542559 0.26706222 -0.12961613 -1.4737229 -515.93893 0 33000 -515.93893 -515.93893 -0.097733829 -0.42378906 -0.29127274 0.42186031 -515.93893 0 33100 -515.93893 -515.93893 -0.040369476 -0.041758552 -0.038809614 -0.040540261 -515.93893 0 33200 -515.93893 -515.93893 -1.7778047e-05 -0.00017466482 0.0001072137 1.4116979e-05 -515.93893 0 33300 -515.93893 -515.93893 1.0876734e-07 -9.4344894e-08 2.735389e-07 1.47108e-07 -515.93893 0 33311 -515.93893 -515.93893 3.5382749e-07 -2.4388171e-06 2.1563528e-06 1.3439468e-06 -515.93893 0 Loop time of 0.852135 on 1 procs for 615 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 = -515.938908225 -515.938933597 -515.938933597 Force two-norm initial, final = 0.070878 2.79225e-09 Force max component initial, final = 0.0552502 1.92753e-09 Final line search alpha, max atom move = 1 1.92753e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72035 | 0.72035 | 0.72035 | 0.0 | 84.54 Neigh | 0.025145 | 0.025145 | 0.025145 | 0.0 | 2.95 Comm | 0.021125 | 0.021125 | 0.021125 | 0.0 | 2.48 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.09 Other | | 0.08463 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 33311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33311 -515.94494 -515.94494 -36.065077 11.03466 -47.286799 -71.943091 -515.94494 0 33400 -515.94497 -515.94497 -0.37546673 -2.4605748 0.74456149 0.58961309 -515.94497 0 33500 -515.94497 -515.94497 0.082117788 -0.4491826 1.5871571 -0.89162115 -515.94497 0 33600 -515.94497 -515.94497 -0.33255532 -0.3639072 -0.27512362 -0.35863514 -515.94497 0 33700 -515.94497 -515.94497 0.0033774282 0.013363183 -0.010991746 0.007760848 -515.94497 0 33800 -515.94497 -515.94497 -3.8767186e-05 -0.0002131305 0.00013657783 -3.9748881e-05 -515.94497 0 33900 -515.94497 -515.94497 -4.1000567e-07 -5.3250787e-07 -7.8911481e-07 9.1605669e-08 -515.94497 0 33947 -515.94497 -515.94497 -4.8390158e-09 -3.3804573e-09 6.3558967e-09 -1.7492487e-08 -515.94497 0 Loop time of 1.02002 on 1 procs for 636 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 = -515.944943828 -515.944970683 -515.944970683 Force two-norm initial, final = 0.0735166 2.30026e-11 Force max component initial, final = 0.0568608 1.38253e-11 Final line search alpha, max atom move = 1 1.38253e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91952 | 0.91952 | 0.91952 | 0.0 | 90.15 Neigh | 0.0069356 | 0.0069356 | 0.0069356 | 0.0 | 0.68 Comm | 0.021654 | 0.021654 | 0.021654 | 0.0 | 2.12 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.07 Other | | 0.07105 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 33947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33947 -515.95127 -515.95127 -35.798108 15.558941 -49.229537 -73.723728 -515.95127 0 34000 -515.9513 -515.9513 0.81797614 0.48654006 0.64574141 1.321647 -515.9513 0 34100 -515.9513 -515.9513 0.18820404 -0.22978797 0.3781261 0.41627398 -515.9513 0 34200 -515.9513 -515.9513 -0.23884446 -0.50002208 -0.21366469 -0.0028466024 -515.9513 0 34300 -515.9513 -515.9513 -0.024178352 0.071868082 0.27749849 -0.42190163 -515.9513 0 34400 -515.9513 -515.9513 -7.747425e-06 2.8883645e-05 4.6022574e-05 -9.8148494e-05 -515.9513 0 34500 -515.9513 -515.9513 -7.0998477e-09 1.7962698e-08 -3.4038848e-07 3.0112624e-07 -515.9513 0 34600 -515.9513 -515.9513 3.0830721e-09 1.2651652e-08 1.1991598e-08 -1.5394034e-08 -515.9513 0 34615 -515.9513 -515.9513 -1.3636436e-08 -4.9907441e-09 -1.5132745e-08 -2.0785819e-08 -515.9513 0 Loop time of 0.751178 on 1 procs for 668 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951270675 -515.951298896 -515.951298896 Force two-norm initial, final = 0.0761109 3.38075e-11 Force max component initial, final = 0.0582668 1.64278e-11 Final line search alpha, max atom move = 1 1.64278e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65064 | 0.65064 | 0.65064 | 0.0 | 86.62 Neigh | 0.0067315 | 0.0067315 | 0.0067315 | 0.0 | 0.90 Comm | 0.02616 | 0.02616 | 0.02616 | 0.0 | 3.48 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.09 Other | | 0.06678 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 34615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34615 -515.95786 -515.95786 -35.440777 19.98203 -51.130292 -75.174071 -515.95786 0 34700 -515.95789 -515.95789 -4.5570996 -5.5226812 -5.2981302 -2.8504875 -515.95789 0 34800 -515.95789 -515.95789 0.0010088561 -0.055180734 0.11716664 -0.058959341 -515.95789 0 34900 -515.95789 -515.95789 0.054355126 -0.014258601 0.14103592 0.036288053 -515.95789 0 35000 -515.95789 -515.95789 -0.017401027 -0.0074492228 -0.039123144 -0.005630713 -515.95789 0 35100 -515.95789 -515.95789 -6.1058671e-07 -1.9268333e-07 -6.0324774e-07 -1.035829e-06 -515.95789 0 35200 -515.95789 -515.95789 -5.7923572e-08 -8.9818052e-08 1.2451336e-08 -9.6404001e-08 -515.95789 0 35253 -515.95789 -515.95789 -1.835103e-09 1.2421892e-08 7.6068924e-09 -2.5534094e-08 -515.95789 0 Loop time of 0.799626 on 1 procs for 638 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 = -515.957864488 -515.957893936 -515.957893936 Force two-norm initial, final = 0.0785818 2.60713e-11 Force max component initial, final = 0.0594116 2.01801e-11 Final line search alpha, max atom move = 1 2.01801e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69512 | 0.69512 | 0.69512 | 0.0 | 86.93 Neigh | 0.0050714 | 0.0050714 | 0.0050714 | 0.0 | 0.63 Comm | 0.019549 | 0.019549 | 0.019549 | 0.0 | 2.44 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.07907 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 35253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35253 -515.9647 -515.9647 -34.96366 24.325919 -52.960777 -76.256124 -515.9647 0 35300 -515.96473 -515.96473 -3.4378334 -0.31419956 -5.4654676 -4.533833 -515.96473 0 35400 -515.96473 -515.96473 0.21149172 -0.099790591 -0.35049364 1.0847594 -515.96473 0 35500 -515.96473 -515.96473 0.28554691 0.42240854 0.57200948 -0.1377773 -515.96473 0 35600 -515.96473 -515.96473 0.021433203 0.10455418 -0.097116523 0.056861957 -515.96473 0 35700 -515.96473 -515.96473 9.2993116e-06 0.00094608197 -0.00067467935 -0.00024350469 -515.96473 0 35800 -515.96473 -515.96473 3.1810552e-06 9.1595154e-06 -2.5111105e-07 6.347614e-07 -515.96473 0 35900 -515.96473 -515.96473 4.9518753e-08 5.5531606e-08 4.447142e-08 4.8553235e-08 -515.96473 0 35928 -515.96473 -515.96473 1.1008703e-08 2.5367208e-08 -1.4828612e-09 9.1417632e-09 -515.96473 0 Loop time of 0.863475 on 1 procs for 675 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 = -515.964699794 -515.96473032 -515.96473032 Force two-norm initial, final = 0.0808839 2.80838e-11 Force max component initial, final = 0.0602654 2.00471e-11 Final line search alpha, max atom move = 1 2.00471e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76533 | 0.76533 | 0.76533 | 0.0 | 88.63 Neigh | 0.003993 | 0.003993 | 0.003993 | 0.0 | 0.46 Comm | 0.02168 | 0.02168 | 0.02168 | 0.0 | 2.51 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.09 Other | | 0.07153 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 35928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35928 -515.97175 -515.97175 -34.399295 28.569168 -54.755303 -77.01175 -515.97175 0 36000 -515.97178 -515.97178 -0.9436721 -2.1766664 -0.47549222 -0.17885768 -515.97178 0 36100 -515.97178 -515.97178 0.231377 0.43162801 0.19261001 0.06989299 -515.97178 0 36200 -515.97178 -515.97178 0.00021787118 -0.00024177921 -0.00023388507 0.0011292778 -515.97178 0 36300 -515.97178 -515.97178 -1.7573334e-06 0.00020929525 6.5192101e-05 -0.00027975935 -515.97178 0 36400 -515.97178 -515.97178 -6.7244728e-09 -1.2937707e-09 -6.9785607e-09 -1.1901087e-08 -515.97178 0 36469 -515.97178 -515.97178 -1.687297e-08 -4.7553094e-08 -1.4955037e-09 -1.5703131e-09 -515.97178 0 Loop time of 1.04736 on 1 procs for 541 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 = -515.971749861 -515.97178128 -515.97178128 Force two-norm initial, final = 0.0830459 4.31435e-11 Force max component initial, final = 0.0608612 3.75791e-11 Final line search alpha, max atom move = 1 3.75791e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91147 | 0.91147 | 0.91147 | 0.0 | 87.03 Neigh | 0.0056095 | 0.0056095 | 0.0056095 | 0.0 | 0.54 Comm | 0.039793 | 0.039793 | 0.039793 | 0.0 | 3.80 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.08968 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 36469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36469 -515.97899 -515.97899 -33.741138 32.699497 -56.521796 -77.401117 -515.97899 0 36500 -515.97902 -515.97902 2.4925025 2.6249211 3.1578767 1.6947095 -515.97902 0 36600 -515.97902 -515.97902 0.0034766762 -0.21258529 0.25987202 -0.036856695 -515.97902 0 36700 -515.97902 -515.97902 0.0024546614 0.00037073671 0.00054787515 0.0064453724 -515.97902 0 36708 -515.97902 -515.97902 9.9408167e-06 0.0004645692 -0.00060036097 0.00016561422 -515.97902 0 Loop time of 0.303316 on 1 procs for 239 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.978986565 -515.979018646 -515.979018646 Force two-norm initial, final = 0.0850334 7.98757e-07 Force max component initial, final = 0.0611675 4.74441e-07 Final line search alpha, max atom move = 1 4.74441e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26095 | 0.26095 | 0.26095 | 0.0 | 86.03 Neigh | 0.0035253 | 0.0035253 | 0.0035253 | 0.0 | 1.16 Comm | 0.00893 | 0.00893 | 0.00893 | 0.0 | 2.94 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.10 Other | | 0.02953 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 36708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36708 -515.98638 -515.98638 -33.040925 36.726143 -58.288933 -77.559986 -515.98638 0 36800 -515.98641 -515.98641 -1.380567 -2.0457326 -1.1654461 -0.93052241 -515.98641 0 36900 -515.98641 -515.98641 0.049113872 0.053185161 0.052065272 0.042091184 -515.98641 0 37000 -515.98641 -515.98641 -0.00022684202 -0.0014969786 -0.00094985724 0.0017663098 -515.98641 0 37100 -515.98641 -515.98641 3.0208193e-06 8.4068893e-07 5.2057225e-06 3.0160464e-06 -515.98641 0 37101 -515.98641 -515.98641 -3.4195043e-08 0.00020855376 -0.00022657417 1.7917822e-05 -515.98641 0 Loop time of 0.52959 on 1 procs for 393 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 = -515.986380336 -515.98641289 -515.98641289 Force two-norm initial, final = 0.0869471 2.4463e-07 Force max component initial, final = 0.0612917 1.79049e-07 Final line search alpha, max atom move = 1 1.79049e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45911 | 0.45911 | 0.45911 | 0.0 | 86.69 Neigh | 0.0059974 | 0.0059974 | 0.0059974 | 0.0 | 1.13 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 2.83 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.09 Other | | 0.04889 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37101 -515.9939 -515.9939 -32.252064 40.660396 -60.018744 -77.397844 -515.9939 0 37200 -515.99393 -515.99393 -0.30335615 0.069988055 2.1022203 -3.0822768 -515.99393 0 37300 -515.99393 -515.99393 0.24561752 0.45447992 0.63597068 -0.35359803 -515.99393 0 37400 -515.99393 -515.99393 0.15452949 0.33827828 0.17729126 -0.051981083 -515.99393 0 37500 -515.99393 -515.99393 -0.00024684225 -0.0025987807 -0.0012105098 0.0030687637 -515.99393 0 37600 -515.99393 -515.99393 0.00074895359 0.0007314645 0.00080614173 0.00070925453 -515.99393 0 37700 -515.99393 -515.99393 -5.9853686e-07 -7.0079553e-07 -3.1495586e-07 -7.798592e-07 -515.99393 0 37800 -515.99393 -515.99393 1.2868779e-08 1.8908269e-08 1.1059088e-08 8.6389797e-09 -515.99393 0 37810 -515.99393 -515.99393 -1.6253323e-08 -1.0610403e-08 -1.0879709e-08 -2.7269858e-08 -515.99393 0 Loop time of 1.28897 on 1 procs for 709 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 = -515.993900261 -515.993933126 -515.993933126 Force two-norm initial, final = 0.0887123 2.47943e-11 Force max component initial, final = 0.0611622 2.15496e-11 Final line search alpha, max atom move = 1 2.15496e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1263 | 1.1263 | 1.1263 | 0.0 | 87.38 Neigh | 0.0069697 | 0.0069697 | 0.0069697 | 0.0 | 0.54 Comm | 0.038075 | 0.038075 | 0.038075 | 0.0 | 2.95 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.06 Other | | 0.1167 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 37810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37810 -516.00151 -516.00151 -31.361143 44.487628 -61.70694 -76.864116 -516.00151 0 37900 -516.00155 -516.00155 -0.76246195 -1.9241067 -0.96374884 0.60046971 -516.00155 0 38000 -516.00155 -516.00155 0.18898514 0.51466835 0.58211213 -0.52982508 -516.00155 0 38100 -516.00155 -516.00155 -0.10426499 -0.30631396 -0.13669185 0.13021084 -516.00155 0 38200 -516.00155 -516.00155 0.027506014 -0.019100043 0.085315551 0.016302535 -516.00155 0 38300 -516.00155 -516.00155 0.00017814592 -7.7380121e-06 8.7981409e-05 0.00045419436 -516.00155 0 38400 -516.00155 -516.00155 -1.4544671e-05 -4.8732691e-05 6.3771218e-06 -1.2784442e-06 -516.00155 0 38432 -516.00155 -516.00155 -4.7730663e-06 -8.9677637e-06 5.0269751e-07 -5.8541327e-06 -516.00155 0 Loop time of 0.67473 on 1 procs for 622 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 = -516.001514001 -516.001546991 -516.001546991 Force two-norm initial, final = 0.0902913 8.52199e-09 Force max component initial, final = 0.0607391 7.08616e-09 Final line search alpha, max atom move = 1 7.08616e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58984 | 0.58984 | 0.58984 | 0.0 | 87.42 Neigh | 0.016764 | 0.016764 | 0.016764 | 0.0 | 2.48 Comm | 0.016671 | 0.016671 | 0.016671 | 0.0 | 2.47 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.09 Other | | 0.05073 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 38432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38432 -516.00919 -516.00919 -30.277935 48.216754 -63.289096 -75.761463 -516.00919 0 38500 -516.00922 -516.00922 0.32757309 0.81810534 4.5941426 -4.4295286 -516.00922 0 38600 -516.00922 -516.00922 0.15335983 0.65468785 -0.44472768 0.25011931 -516.00922 0 38700 -516.00922 -516.00922 0.15206712 -0.3358853 0.33926175 0.45282491 -516.00922 0 38800 -516.00922 -516.00922 -0.010139882 -0.0063622957 -0.012256068 -0.011801283 -516.00922 0 38838 -516.00922 -516.00922 -0.0060486841 -0.0031191488 -0.0098608151 -0.0051660884 -516.00922 0 Loop time of 0.405216 on 1 procs for 406 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.009187923 -516.009220671 -516.009220671 Force two-norm initial, final = 0.0915438 1.37424e-05 Force max component initial, final = 0.0598666 7.79198e-06 Final line search alpha, max atom move = 1 7.79198e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35268 | 0.35268 | 0.35268 | 0.0 | 87.03 Neigh | 0.0048375 | 0.0048375 | 0.0048375 | 0.0 | 1.19 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 2.83 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.10 Other | | 0.03575 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 38838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38838 -516.01689 -516.01689 -29.010303 51.842704 -64.772546 -74.101067 -516.01689 0 38900 -516.01692 -516.01692 0.9413663 -0.19942411 1.2544706 1.7690524 -516.01692 0 39000 -516.01692 -516.01692 -0.1127132 0.22541663 -0.38069851 -0.18285772 -516.01692 0 39100 -516.01692 -516.01692 0.18481938 0.097726075 0.26521976 0.19151231 -516.01692 0 39200 -516.01692 -516.01692 0.097269589 0.15854995 0.039029032 0.094229788 -516.01692 0 39218 -516.01692 -516.01692 -0.0035017427 0.030903346 -0.026140276 -0.015268298 -516.01692 0 Loop time of 0.606482 on 1 procs for 380 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 = -516.016886773 -516.016918978 -516.016918978 Force two-norm initial, final = 0.0924934 3.47824e-05 Force max component initial, final = 0.0585533 2.44182e-05 Final line search alpha, max atom move = 1 2.44182e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49607 | 0.49607 | 0.49607 | 0.0 | 81.79 Neigh | 0.0092416 | 0.0092416 | 0.0092416 | 0.0 | 1.52 Comm | 0.026012 | 0.026012 | 0.026012 | 0.0 | 4.29 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.06 Other | | 0.07476 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 39218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39218 -516.02457 -516.02457 -27.674481 55.397589 -66.254815 -72.166218 -516.02457 0 39300 -516.02461 -516.02461 -3.1818812 -8.7773353 1.136703 -1.9050112 -516.02461 0 39400 -516.02461 -516.02461 0.007072823 -0.092944358 0.26359894 -0.14943611 -516.02461 0 39500 -516.02461 -516.02461 -0.029086396 -0.094337441 0.011894485 -0.004816233 -516.02461 0 39600 -516.02461 -516.02461 0.039879968 0.08174304 0.093292329 -0.055395466 -516.02461 0 39700 -516.02461 -516.02461 -2.0470405e-05 -2.9276597e-05 -2.667096e-05 -5.463658e-06 -516.02461 0 39800 -516.02461 -516.02461 -1.5469725e-08 6.5061989e-07 6.7242393e-07 -1.369453e-06 -516.02461 0 39900 -516.02461 -516.02461 -4.4904523e-08 -7.9329709e-08 -9.5410777e-09 -4.5842781e-08 -516.02461 0 39913 -516.02461 -516.02461 -4.2323188e-09 -1.8029666e-09 5.7414373e-09 -1.6635427e-08 -516.02461 0 Loop time of 0.796927 on 1 procs for 695 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 = -516.024573939 -516.02460534 -516.02460534 Force two-norm initial, final = 0.0933743 1.68239e-11 Force max component initial, final = 0.0570233 1.31448e-11 Final line search alpha, max atom move = 1 1.31448e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70746 | 0.70746 | 0.70746 | 0.0 | 88.77 Neigh | 0.0061407 | 0.0061407 | 0.0061407 | 0.0 | 0.77 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 2.51 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.06249 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 39913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39913 -516.03221 -516.03221 -26.23768 58.766913 -67.654916 -69.825036 -516.03221 0 40000 -516.03224 -516.03224 -1.4184461 0.14215625 -3.5622026 -0.83529181 -516.03224 0 40100 -516.03224 -516.03224 -0.20070097 0.38347619 -0.39658034 -0.58899876 -516.03224 0 40200 -516.03224 -516.03224 -0.10655516 0.26459201 -0.29021264 -0.29404483 -516.03224 0 40273 -516.03224 -516.03224 0.059918232 0.062341211 0.065659978 0.051753508 -516.03224 0 Loop time of 0.366552 on 1 procs for 360 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.032211358 -516.032241815 -516.032241815 Force two-norm initial, final = 0.0940435 9.31262e-05 Force max component initial, final = 0.0551724 5.18816e-05 Final line search alpha, max atom move = 1 5.18816e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31913 | 0.31913 | 0.31913 | 0.0 | 87.06 Neigh | 0.0048161 | 0.0048161 | 0.0048161 | 0.0 | 1.31 Comm | 0.010287 | 0.010287 | 0.010287 | 0.0 | 2.81 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.10 Other | | 0.03191 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 40273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40273 -516.03976 -516.03976 -24.443156 62.13304 -68.823799 -66.638709 -516.03976 0 40300 -516.03979 -516.03979 -1.9024151 -8.2989048 2.0439658 0.54769386 -516.03979 0 40400 -516.03979 -516.03979 -0.85270687 -1.4523608 -3.4292255 2.3234657 -516.03979 0 40500 -516.03979 -516.03979 0.6186267 0.31323391 0.51822619 1.02442 -516.03979 0 40600 -516.03979 -516.03979 0.057902715 -0.15989721 0.1536124 0.17999296 -516.03979 0 40700 -516.03979 -516.03979 0.00089714275 0.0012397504 0.0033821894 -0.0019305115 -516.03979 0 40800 -516.03979 -516.03979 9.3431499e-05 0.0015571984 -0.0011794298 -9.747409e-05 -516.03979 0 40900 -516.03979 -516.03979 -9.9219116e-05 -0.0019307407 0.0009893156 0.00064376773 -516.03979 0 41000 -516.03979 -516.03979 -4.5525668e-07 -3.1744519e-07 -2.692288e-07 -7.7909607e-07 -516.03979 0 41100 -516.03979 -516.03979 3.516951e-08 1.5922252e-07 -1.079385e-07 5.4224515e-08 -516.03979 0 41158 -516.03979 -516.03979 -6.5177309e-09 7.7077641e-08 1.0637685e-08 -1.0726852e-07 -516.03979 0 Loop time of 0.978913 on 1 procs for 885 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 = -516.03975996 -516.039789091 -516.039789091 Force two-norm initial, final = 0.0942895 1.05697e-10 Force max component initial, final = 0.0543803 8.47574e-11 Final line search alpha, max atom move = 1 8.47574e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86027 | 0.86027 | 0.86027 | 0.0 | 87.88 Neigh | 0.0047057 | 0.0047057 | 0.0047057 | 0.0 | 0.48 Comm | 0.024316 | 0.024316 | 0.024316 | 0.0 | 2.48 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.08858 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 41158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41158 -516.04718 -516.04718 -22.685231 65.250417 -70.098231 -63.20788 -516.04718 0 41200 -516.04721 -516.04721 -1.9887731 -5.8689701 -8.806209 8.7088598 -516.04721 0 41300 -516.04721 -516.04721 -0.074289797 0.25508451 -0.66826658 0.19031268 -516.04721 0 41400 -516.04721 -516.04721 -0.090404862 -0.061529347 -0.1792649 -0.030420339 -516.04721 0 41500 -516.04721 -516.04721 0.037390315 0.069873438 -0.080455324 0.12275283 -516.04721 0 41600 -516.04721 -516.04721 -0.0015216109 -0.0017545904 -0.001480279 -0.0013299633 -516.04721 0 41700 -516.04721 -516.04721 -5.0296889e-07 6.5251861e-06 -6.1697267e-07 -7.4171201e-06 -516.04721 0 41708 -516.04721 -516.04721 -1.3263736e-05 -2.794991e-05 6.2226301e-06 -1.8063928e-05 -516.04721 0 Loop time of 0.563262 on 1 procs for 550 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.047179292 -516.047206742 -516.047206742 Force two-norm initial, final = 0.0945062 2.7166e-08 Force max component initial, final = 0.0553863 2.20829e-08 Final line search alpha, max atom move = 1 2.20829e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49078 | 0.49078 | 0.49078 | 0.0 | 87.13 Neigh | 0.0060942 | 0.0060942 | 0.0060942 | 0.0 | 1.08 Comm | 0.015884 | 0.015884 | 0.015884 | 0.0 | 2.82 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.10 Other | | 0.04982 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 14 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 : 41708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41708 -516.05443 -516.05443 -20.766463 68.297283 -71.258415 -59.338258 -516.05443 0 41800 -516.05445 -516.05445 0.99430142 1.394442 0.97844531 0.61001693 -516.05445 0 41900 -516.05445 -516.05445 -0.092593082 -0.15024794 -0.086245646 -0.041285664 -516.05445 0 42000 -516.05445 -516.05445 -0.0037908547 -0.022120374 -0.025699089 0.036446899 -516.05445 0 42037 -516.05445 -516.05445 -0.056785025 -0.071273755 -0.076784399 -0.02229692 -516.05445 0 Loop time of 0.362235 on 1 procs for 329 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 = -516.054427458 -516.054453202 -516.054453202 Force two-norm initial, final = 0.0945948 8.53224e-05 Force max component initial, final = 0.0563021 6.06691e-05 Final line search alpha, max atom move = 1 6.06691e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32225 | 0.32225 | 0.32225 | 0.0 | 88.96 Neigh | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.44 Comm | 0.0091419 | 0.0091419 | 0.0091419 | 0.0 | 2.52 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.09 Other | | 0.02885 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 42037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42037 -516.06146 -516.06146 -18.56636 71.170838 -72.269971 -54.599948 -516.06146 0 42100 -516.06149 -516.06149 -0.45671235 0.54900723 -1.027936 -0.89120826 -516.06149 0 42200 -516.06149 -516.06149 -0.084325426 0.26391083 -0.36889534 -0.14799177 -516.06149 0 42281 -516.06149 -516.06149 0.017561381 0.028906372 0.02662993 -0.0028521595 -516.06149 0 Loop time of 0.520372 on 1 procs for 244 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 = -516.061462179 -516.061485829 -516.061485829 Force two-norm initial, final = 0.0943291 3.13839e-05 Force max component initial, final = 0.0571006 2.28378e-05 Final line search alpha, max atom move = 1 2.28378e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44131 | 0.44131 | 0.44131 | 0.0 | 84.81 Neigh | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.46 Comm | 0.023404 | 0.023404 | 0.023404 | 0.0 | 4.50 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.05 Other | | 0.05296 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 42281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42281 -516.06824 -516.06824 -16.14029 74.066604 -73.060989 -49.426486 -516.06824 0 42300 -516.06826 -516.06826 -1.3897456 -2.8567566 -5.0505342 3.7380539 -516.06826 0 42400 -516.06826 -516.06826 0.4090267 1.4795519 0.9290468 -1.1815186 -516.06826 0 42500 -516.06826 -516.06826 -0.29711368 0.12355263 -0.094635045 -0.92025863 -516.06826 0 42600 -516.06826 -516.06826 0.24838541 0.22994741 0.17961966 0.33558916 -516.06826 0 42700 -516.06826 -516.06826 0.014543912 0.028919702 0.016876264 -0.0021642302 -516.06826 0 42800 -516.06826 -516.06826 8.9163855e-07 4.7829356e-06 1.6481866e-06 -3.7562066e-06 -516.06826 0 42900 -516.06826 -516.06826 2.0461417e-08 3.3366662e-07 -1.7696709e-07 -9.5315278e-08 -516.06826 0 42932 -516.06826 -516.06826 -1.4702655e-08 -1.6507294e-08 -3.4609514e-08 7.0088425e-09 -516.06826 0 Loop time of 0.925137 on 1 procs for 651 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 = -516.068239927 -516.068261347 -516.068261347 Force two-norm initial, final = 0.0940208 4.59316e-11 Force max component initial, final = 0.0585193 2.73452e-11 Final line search alpha, max atom move = 1 2.73452e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78535 | 0.78535 | 0.78535 | 0.0 | 84.89 Neigh | 0.0153 | 0.0153 | 0.0153 | 0.0 | 1.65 Comm | 0.02836 | 0.02836 | 0.02836 | 0.0 | 3.07 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.08 Other | | 0.0953 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 42932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42932 -516.07472 -516.07472 -13.602226 76.699386 -73.853984 -43.652082 -516.07472 0 43000 -516.07474 -516.07474 3.6377472 5.1084913 1.8341282 3.9706221 -516.07474 0 43100 -516.07474 -516.07474 0.019544268 0.15689998 -0.12031316 0.022045978 -516.07474 0 43149 -516.07474 -516.07474 -0.010097132 0.00057539608 -0.028261385 -0.0026054064 -516.07474 0 Loop time of 0.235264 on 1 procs for 217 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 = -516.074716601 -516.074735691 -516.074735691 Force two-norm initial, final = 0.0936165 2.41584e-05 Force max component initial, final = 0.0605988 2.23293e-05 Final line search alpha, max atom move = 1 2.23293e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20262 | 0.20262 | 0.20262 | 0.0 | 86.13 Neigh | 0.0041549 | 0.0041549 | 0.0041549 | 0.0 | 1.77 Comm | 0.0068123 | 0.0068123 | 0.0068123 | 0.0 | 2.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.10 Other | | 0.0214 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 43149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43149 -516.08085 -516.08085 -10.879621 79.217001 -74.531476 -37.324389 -516.08085 0 43200 -516.08086 -516.08086 1.2607301 4.2034494 -0.38799938 -0.033259713 -516.08086 0 43286 -516.08086 -516.08086 0.013019174 0.0186918 0.0050136608 0.01535206 -516.08086 0 Loop time of 0.1475 on 1 procs for 137 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.080847929 -516.080864569 -516.080864569 Force two-norm initial, final = 0.0932131 4.19989e-05 Force max component initial, final = 0.0625873 1.47672e-05 Final line search alpha, max atom move = 1 1.47672e-05 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1271 | 0.1271 | 0.1271 | 0.0 | 86.17 Neigh | 0.0023854 | 0.0023854 | 0.0023854 | 0.0 | 1.62 Comm | 0.0043161 | 0.0043161 | 0.0043161 | 0.0 | 2.93 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.11 Other | | 0.01352 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 43286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43286 -516.08659 -516.08659 -7.9233016 81.605316 -75.00754 -30.367681 -516.08659 0 43300 -516.0866 -516.0866 14.765677 21.041494 13.859994 9.3955437 -516.0866 0 43400 -516.0866 -516.0866 -0.21224905 -0.38411088 -0.047815383 -0.20482089 -516.0866 0 43500 -516.0866 -516.0866 0.031703337 0.14666447 -0.058378066 0.0068236073 -516.0866 0 43600 -516.0866 -516.0866 -0.0079869847 -0.011110132 0.0033008707 -0.016151693 -516.0866 0 43650 -516.0866 -516.0866 3.991393e-05 -0.00053906804 -0.0031059464 0.0037647563 -516.0866 0 Loop time of 0.437487 on 1 procs for 364 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 = -516.086589156 -516.086603388 -516.086603388 Force two-norm initial, final = 0.0928116 3.95622e-06 Force max component initial, final = 0.0644737 2.97443e-06 Final line search alpha, max atom move = 1 2.97443e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37456 | 0.37456 | 0.37456 | 0.0 | 85.62 Neigh | 0.0047746 | 0.0047746 | 0.0047746 | 0.0 | 1.09 Comm | 0.023299 | 0.023299 | 0.023299 | 0.0 | 5.33 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.09 Other | | 0.0344 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 43650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43650 -516.0919 -516.0919 -4.7776051 83.811424 -75.365855 -22.778385 -516.0919 0 43700 -516.09191 -516.09191 -1.3991099 -3.8377922 -0.0042492583 -0.35528838 -516.09191 0 43800 -516.09191 -516.09191 0.15342203 0.70160118 -0.31814902 0.076813926 -516.09191 0 43900 -516.09191 -516.09191 0.016324322 0.013838806 -0.098673847 0.13380801 -516.09191 0 43917 -516.09191 -516.09191 0.0092258301 0.018068383 -0.028711861 0.038320968 -516.09191 0 Loop time of 0.269137 on 1 procs for 267 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.091896084 -516.09190792 -516.09190792 Force two-norm initial, final = 0.0925113 4.64012e-05 Force max component initial, final = 0.0662163 3.02761e-05 Final line search alpha, max atom move = 1 3.02761e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23399 | 0.23399 | 0.23399 | 0.0 | 86.94 Neigh | 0.0035808 | 0.0035808 | 0.0035808 | 0.0 | 1.33 Comm | 0.0076833 | 0.0076833 | 0.0076833 | 0.0 | 2.85 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.09 Other | | 0.02357 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 43917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43917 -516.09672 -516.09672 -1.4134545 85.897208 -75.600564 -14.537008 -516.09672 0 44000 -516.09673 -516.09673 -1.1060206 -1.0459141 -0.7524007 -1.5197469 -516.09673 0 44100 -516.09673 -516.09673 -0.052479936 0.35405604 -0.28387277 -0.22762308 -516.09673 0 44200 -516.09673 -516.09673 0.0089256327 -0.060268021 0.070838307 0.016206612 -516.09673 0 44290 -516.09673 -516.09673 -0.021991525 -0.021110307 -0.023986722 -0.020877547 -516.09673 0 Loop time of 0.470113 on 1 procs for 373 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 = -516.096724689 -516.096734309 -516.096734309 Force two-norm initial, final = 0.0924452 3.37661e-05 Force max component initial, final = 0.0678639 1.89516e-05 Final line search alpha, max atom move = 1 1.89516e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41838 | 0.41838 | 0.41838 | 0.0 | 88.99 Neigh | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.20 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 2.49 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.09 Other | | 0.03863 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 44290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44290 -516.10103 -516.10103 2.0631488 87.758081 -75.687507 -5.8811269 -516.10103 0 44300 -516.10104 -516.10104 2.5769543 1.463729 3.4748234 2.7923104 -516.10104 0 44400 -516.10104 -516.10104 0.4361887 0.24321875 0.4513864 0.61396096 -516.10104 0 44500 -516.10104 -516.10104 0.063024336 -0.024278424 0.056171616 0.15717982 -516.10104 0 44600 -516.10104 -516.10104 0.01753616 0.023479846 0.021533157 0.0075954766 -516.10104 0 44700 -516.10104 -516.10104 1.4890235e-06 0.0013584589 -0.0014765105 0.00012251864 -516.10104 0 44734 -516.10104 -516.10104 -4.0474491e-07 -1.1634774e-07 -1.1289193e-06 3.1032291e-08 -516.10104 0 Loop time of 0.536904 on 1 procs for 444 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 = -516.101031946 -516.101039624 -516.101039624 Force two-norm initial, final = 0.0926654 8.81371e-09 Force max component initial, final = 0.0693339 2.04139e-09 Final line search alpha, max atom move = 1 2.04139e-09 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47688 | 0.47688 | 0.47688 | 0.0 | 88.82 Neigh | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.20 Comm | 0.013714 | 0.013714 | 0.013714 | 0.0 | 2.55 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.10 Other | | 0.04458 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 44734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44734 -516.10478 -516.10478 5.9010047 89.529665 -75.513224 3.6865729 -516.10478 0 44800 -516.10478 -516.10478 -0.00044546312 0.0019393175 -2.8206056e-05 -0.0032475009 -516.10478 0 44900 -516.10478 -516.10478 0.00011665283 0.0022660767 -0.00061969787 -0.0012964204 -516.10478 0 45000 -516.10478 -516.10478 1.1788987e-06 -2.7281289e-06 1.2513628e-05 -6.2488029e-06 -516.10478 0 45100 -516.10478 -516.10478 2.2968821e-08 -2.4541466e-08 6.0808044e-08 3.2639884e-08 -516.10478 0 45115 -516.10478 -516.10478 -5.3048816e-09 -2.8215727e-09 -7.0116856e-09 -6.0813867e-09 -516.10478 0 Loop time of 0.443035 on 1 procs for 381 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 = -516.104776161 -516.104782196 -516.104782196 Force two-norm initial, final = 0.0932683 1.29513e-11 Force max component initial, final = 0.0707336 5.53987e-12 Final line search alpha, max atom move = 1 5.53987e-12 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39109 | 0.39109 | 0.39109 | 0.0 | 88.28 Neigh | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.25 Comm | 0.011832 | 0.011832 | 0.011832 | 0.0 | 2.67 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.09 Other | | 0.03851 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 45115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45115 -516.10792 -516.10792 9.8678358 91.107552 -75.237121 13.733077 -516.10792 0 45200 -516.10792 -516.10792 0.0072138292 -0.1466887 0.019794784 0.1485354 -516.10792 0 45300 -516.10792 -516.10792 0.0043991213 0.0031041604 0.0041684041 0.0059247995 -516.10792 0 45398 -516.10792 -516.10792 0.00037469721 -4.7863187e-05 0.00053131348 0.00064064133 -516.10792 0 Loop time of 0.45515 on 1 procs for 283 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 = -516.107917107 -516.107922007 -516.107922007 Force two-norm initial, final = 0.094418 7.59717e-07 Force max component initial, final = 0.0719804 5.06146e-07 Final line search alpha, max atom move = 1 5.06146e-07 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37232 | 0.37232 | 0.37232 | 0.0 | 81.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082417 | 0.0082417 | 0.0082417 | 0.0 | 1.81 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.07 Other | | 0.07423 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 45398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45398 -516.11042 -516.11042 14.047328 92.52499 -74.78526 24.402254 -516.11042 0 45400 -516.11042 -516.11042 0.80711441 2.2295858 0.48546005 -0.29370267 -516.11042 0 45500 -516.11042 -516.11042 0.16397096 0.40040938 0.01023513 0.081268383 -516.11042 0 45600 -516.11042 -516.11042 0.064638814 0.12930033 0.0063908999 0.058225214 -516.11042 0 45684 -516.11042 -516.11042 0.017754224 0.057667747 -0.034231044 0.029825969 -516.11042 0 Loop time of 0.284745 on 1 procs for 286 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.110416804 -516.110421161 -516.110421161 Force two-norm initial, final = 0.0961968 6.60007e-05 Force max component initial, final = 0.0731007 4.55597e-05 Final line search alpha, max atom move = 1 4.55597e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25049 | 0.25049 | 0.25049 | 0.0 | 87.97 Neigh | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.32 Comm | 0.0079174 | 0.0079174 | 0.0079174 | 0.0 | 2.78 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.10 Other | | 0.02509 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 45684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45684 -516.11224 -516.11224 18.402928 93.814036 -74.209093 35.60384 -516.11224 0 45700 -516.11224 -516.11224 -10.405391 -12.987106 -8.0515617 -10.177505 -516.11224 0 45800 -516.11224 -516.11224 0.039997595 -0.42432685 0.82181406 -0.27749442 -516.11224 0 45900 -516.11224 -516.11224 0.014497303 0.13228775 0.0046514697 -0.093447311 -516.11224 0 46000 -516.11224 -516.11224 0.036572923 0.034043562 0.039001178 0.036674029 -516.11224 0 46100 -516.11224 -516.11224 0.00064912586 0.0011566872 0.0010299946 -0.00023930418 -516.11224 0 46200 -516.11224 -516.11224 1.7930102e-07 6.597542e-08 4.9089269e-07 -1.8965058e-08 -516.11224 0 46293 -516.11224 -516.11224 3.4217656e-08 5.8358367e-08 2.8836998e-08 1.5457603e-08 -516.11224 0 Loop time of 0.651986 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 = -516.112239935 -516.112244459 -516.112244459 Force two-norm initial, final = 0.0987307 5.35832e-11 Force max component initial, final = 0.0741197 4.61058e-11 Final line search alpha, max atom move = 1 4.61058e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57225 | 0.57225 | 0.57225 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018408 | 0.018408 | 0.018408 | 0.0 | 2.82 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.10 Other | | 0.06055 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 46293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46293 -516.11335 -516.11335 22.909602 94.807319 -73.379278 47.300765 -516.11335 0 46300 -516.11336 -516.11336 -5.8573034 -4.1525054 -7.8655712 -5.5538338 -516.11336 0 46400 -516.11336 -516.11336 -1.5566285 -4.1663482 0.49395591 -0.99749314 -516.11336 0 46500 -516.11336 -516.11336 -0.1391091 -0.020616971 -0.048954741 -0.3477556 -516.11336 0 46600 -516.11336 -516.11336 -0.11506437 -0.17983528 -0.2164927 0.051134872 -516.11336 0 46700 -516.11336 -516.11336 -0.014476994 -0.020642137 -0.0080109105 -0.014777935 -516.11336 0 46800 -516.11336 -516.11336 5.6203728e-06 4.6339124e-05 -1.6696019e-06 -2.7808404e-05 -516.11336 0 46900 -516.11336 -516.11336 3.4904411e-06 2.4407247e-05 -2.8880429e-05 1.4944505e-05 -516.11336 0 47000 -516.11336 -516.11336 -5.1792327e-08 -9.1105625e-08 1.7091288e-07 -2.3518423e-07 -516.11336 0 47035 -516.11336 -516.11336 3.778844e-08 4.9846027e-08 4.168174e-08 2.1837554e-08 -516.11336 0 Loop time of 1.00729 on 1 procs for 742 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 = -516.113354073 -516.113359626 -516.113359626 Force two-norm initial, final = 0.101916 5.74656e-11 Force max component initial, final = 0.0749053 3.93812e-11 Final line search alpha, max atom move = 1 3.93812e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89515 | 0.89515 | 0.89515 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022449 | 0.022449 | 0.022449 | 0.0 | 2.23 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.08 Other | | 0.08871 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 47035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47035 -516.11371 -516.11371 8.3858014 84.01672 -76.289891 17.430575 -516.11371 0 47100 -516.11371 -516.11371 -0.084610539 0.047000989 -0.080495143 -0.22033746 -516.11371 0 47200 -516.11371 -516.11371 -0.0048829065 -0.009259109 -0.010241224 0.0048516136 -516.11371 0 47300 -516.11371 -516.11371 -0.0018197619 -0.0010528171 -0.00074866956 -0.003657799 -516.11371 0 47400 -516.11371 -516.11371 1.4839534e-05 6.8974926e-05 -9.0131898e-05 6.5675575e-05 -516.11371 0 47500 -516.11371 -516.11371 -1.8454297e-07 -1.9108478e-06 6.6413225e-07 6.9308668e-07 -516.11371 0 47542 -516.11371 -516.11371 -4.3339511e-08 -1.9544858e-08 -1.7402961e-08 -9.3070713e-08 -516.11371 0 Loop time of 0.544873 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.113710443 -516.113713328 -516.113713328 Force two-norm initial, final = 0.0907281 1.03279e-10 Force max component initial, final = 0.0663808 7.35343e-11 Final line search alpha, max atom move = 1 7.35343e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47889 | 0.47889 | 0.47889 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015171 | 0.015171 | 0.015171 | 0.0 | 2.78 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.05017 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 47542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47542 -516.11326 -516.11326 -4.8271754 -87.650915 82.513382 -9.3439929 -516.11326 0 47600 -516.11326 -516.11326 1.0300772 0.98283305 0.86584964 1.2415489 -516.11326 0 47700 -516.11326 -516.11326 0.0025330517 0.0027595216 0.003882952 0.00095668137 -516.11326 0 47800 -516.11326 -516.11326 4.7574228e-06 5.2689814e-06 4.3594892e-06 4.6437978e-06 -516.11326 0 47867 -516.11326 -516.11326 -5.0182808e-08 -4.4639916e-08 -5.6092294e-08 -4.9816214e-08 -516.11326 0 Loop time of 0.391161 on 1 procs for 325 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 = -516.113261528 -516.113264625 -516.113264625 Force two-norm initial, final = 0.0954156 9.44953e-11 Force max component initial, final = 0.0692525 4.43162e-11 Final line search alpha, max atom move = 1 4.43162e-11 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35103 | 0.35103 | 0.35103 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094414 | 0.0094414 | 0.0094414 | 0.0 | 2.41 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.09 Other | | 0.03027 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 47867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47867 -516.11197 -516.11197 -7.9599177 -91.70125 81.784398 -13.962901 -516.11197 0 47900 -516.11198 -516.11198 -0.57890465 -0.78344511 -1.9531667 0.99989786 -516.11198 0 48000 -516.11198 -516.11198 -0.17724617 -0.29385626 -0.01021819 -0.22766407 -516.11198 0 48100 -516.11198 -516.11198 -0.035307891 -0.13363112 0.013692283 0.014015161 -516.11198 0 48200 -516.11198 -516.11198 -0.0029875084 -0.00031608246 -0.0081472394 -0.00049920315 -516.11198 0 48300 -516.11198 -516.11198 -4.6328174e-06 -6.8679532e-06 -3.8628137e-06 -3.1676854e-06 -516.11198 0 48327 -516.11198 -516.11198 3.1935484e-06 8.6463395e-05 -9.0487645e-05 1.3604896e-05 -516.11198 0 Loop time of 0.522931 on 1 procs for 460 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 = -516.111972656 -516.111976503 -516.111976503 Force two-norm initial, final = 0.0978088 1.00138e-07 Force max component initial, final = 0.0724525 7.14901e-08 Final line search alpha, max atom move = 1 7.14901e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46181 | 0.46181 | 0.46181 | 0.0 | 88.31 Neigh | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.21 Comm | 0.013832 | 0.013832 | 0.013832 | 0.0 | 2.65 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.10 Other | | 0.04558 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 48327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48327 -516.10989 -516.10989 -3.6430705 -90.986002 82.46593 -2.4091399 -516.10989 0 48400 -516.10989 -516.10989 -0.029148649 -0.010264216 -0.094253542 0.017071811 -516.10989 0 48500 -516.10989 -516.10989 -8.1612263e-05 0.00020778689 -0.00016614309 -0.00028648058 -516.10989 0 48600 -516.10989 -516.10989 2.0024763e-05 2.9577069e-05 3.7849075e-05 -7.3518556e-06 -516.10989 0 48610 -516.10989 -516.10989 3.3606176e-06 8.8075227e-06 -6.7438948e-06 8.0182249e-06 -516.10989 0 Loop time of 0.424241 on 1 procs for 283 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 = -516.109888187 -516.109892467 -516.109892467 Force two-norm initial, final = 0.0972624 1.10692e-08 Force max component initial, final = 0.071887 6.95902e-09 Final line search alpha, max atom move = 1 6.95902e-09 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37422 | 0.37422 | 0.37422 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022938 | 0.022938 | 0.022938 | 0.0 | 5.41 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.07 Other | | 0.02672 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 48610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48610 -516.10705 -516.10705 0.50459841 -90.069156 82.972536 8.6104156 -516.10705 0 48700 -516.10705 -516.10705 -0.14849468 -0.43380992 -0.11577959 0.10410547 -516.10705 0 48800 -516.10705 -516.10705 -0.0086671459 -0.014847516 -0.001268713 -0.0098852085 -516.10705 0 48900 -516.10705 -516.10705 -0.00044592833 0.0003944135 -0.0010584548 -0.00067374365 -516.10705 0 48909 -516.10705 -516.10705 0.00022073758 0.00077266666 -0.00073486855 0.00062441463 -516.10705 0 Loop time of 0.319379 on 1 procs for 299 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.107046964 -516.107052406 -516.107052406 Force two-norm initial, final = 0.0974157 1.3006e-06 Force max component initial, final = 0.0711624 6.10501e-07 Final line search alpha, max atom move = 1 6.10501e-07 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28114 | 0.28114 | 0.28114 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090091 | 0.0090091 | 0.0090091 | 0.0 | 2.82 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.10 Other | | 0.02884 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 48909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48909 -516.10349 -516.10349 4.4789733 -88.950389 83.307219 19.08009 -516.10349 0 49000 -516.1035 -516.1035 0.013415691 0.039652897 0.0070331863 -0.0064390106 -516.1035 0 49100 -516.1035 -516.1035 0.00038780633 0.00040268938 0.00036095721 0.0003997724 -516.1035 0 Loop time of 0.205783 on 1 procs for 191 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.103491514 -516.103498727 -516.103498727 Force two-norm initial, final = 0.0981416 6.46673e-07 Force max component initial, final = 0.0702785 3.18175e-07 Final line search alpha, max atom move = 1 3.18175e-07 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17787 | 0.17787 | 0.17787 | 0.0 | 86.43 Neigh | 0.003547 | 0.003547 | 0.003547 | 0.0 | 1.72 Comm | 0.0058303 | 0.0058303 | 0.0058303 | 0.0 | 2.83 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.09 Other | | 0.01832 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 49100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49100 -516.09927 -516.09927 8.2598664 -87.634848 83.467732 28.946716 -516.09927 0 49200 -516.09928 -516.09928 -0.21637059 -0.39717745 0.025129276 -0.2770636 -516.09928 0 49300 -516.09928 -516.09928 -0.0028791165 -0.016406328 0.025095811 -0.017326833 -516.09928 0 49400 -516.09928 -516.09928 0.043966358 0.03983853 0.057816017 0.034244526 -516.09928 0 49473 -516.09928 -516.09928 0.0036050427 -0.0099065183 0.013100583 0.0076210635 -516.09928 0 Loop time of 0.397322 on 1 procs for 373 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.099266665 -516.099276147 -516.099276147 Force two-norm initial, final = 0.0993011 1.43545e-05 Force max component initial, final = 0.0692393 1.03503e-05 Final line search alpha, max atom move = 1 1.03503e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34732 | 0.34732 | 0.34732 | 0.0 | 87.42 Neigh | 0.002393 | 0.002393 | 0.002393 | 0.0 | 0.60 Comm | 0.011195 | 0.011195 | 0.011195 | 0.0 | 2.82 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.09 Other | | 0.03597 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 49473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49473 -516.09442 -516.09442 11.829583 -86.137193 83.451846 38.174096 -516.09442 0 49500 -516.09443 -516.09443 -0.18104858 1.2027745 -7.7546099 6.0086897 -516.09443 0 49597 -516.09443 -516.09443 -0.011782694 0.0059142401 0.004040531 -0.045302852 -516.09443 0 Loop time of 0.147336 on 1 procs for 124 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 = -516.094418967 -516.094431053 -516.094431053 Force two-norm initial, final = 0.100756 3.97316e-05 Force max component initial, final = 0.0680564 3.57933e-05 Final line search alpha, max atom move = 1 3.57933e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13096 | 0.13096 | 0.13096 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038245 | 0.0038245 | 0.0038245 | 0.0 | 2.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.09 Other | | 0.01239 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 49597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49597 -516.089 -516.089 15.177601 -84.423393 83.243593 46.712603 -516.089 0 49600 -516.089 -516.089 4.8647968 -32.079215 -4.6022557 51.275861 -516.089 0 49700 -516.08901 -516.08901 -0.024904108 -0.15525413 0.19334055 -0.11279875 -516.08901 0 49800 -516.08901 -516.08901 0.00030079851 -0.002559153 -0.00158618 0.0050477286 -516.08901 0 49893 -516.08901 -516.08901 -0.00048060964 -0.00070487045 -0.00068448552 -5.2472967e-05 -516.08901 0 Loop time of 0.455972 on 1 procs for 296 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 = -516.088996051 -516.089010998 -516.089010998 Force two-norm initial, final = 0.102342 7.90647e-07 Force max component initial, final = 0.0667028 5.56947e-07 Final line search alpha, max atom move = 1 5.56947e-07 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38722 | 0.38722 | 0.38722 | 0.0 | 84.92 Neigh | 0.0024157 | 0.0024157 | 0.0024157 | 0.0 | 0.53 Comm | 0.023943 | 0.023943 | 0.023943 | 0.0 | 5.25 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.07 Other | | 0.04203 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 49893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49893 -516.08305 -516.08305 18.413864 -82.534622 82.923044 54.853171 -516.08305 0 49900 -516.08306 -516.08306 -1.4563054 -1.6762019 -4.8263292 2.1336148 -516.08306 0 50000 -516.08306 -516.08306 -0.032101264 -0.16949982 0.64559207 -0.57239604 -516.08306 0 50100 -516.08306 -516.08306 -0.00023542293 -0.010048116 0.0017830825 0.0075587652 -516.08306 0 50139 -516.08306 -516.08306 -0.0013643112 -0.002821769 -0.0018773368 0.0006061722 -516.08306 0 Loop time of 0.269793 on 1 procs for 246 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.08304661 -516.083064616 -516.083064616 Force two-norm initial, final = 0.104103 2.73954e-06 Force max component initial, final = 0.065518 2.22962e-06 Final line search alpha, max atom move = 1 2.22962e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23538 | 0.23538 | 0.23538 | 0.0 | 87.24 Neigh | 0.001982 | 0.001982 | 0.001982 | 0.0 | 0.73 Comm | 0.0075705 | 0.0075705 | 0.0075705 | 0.0 | 2.81 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.10 Other | | 0.02454 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 50139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50139 -516.07662 -516.07662 21.339662 -80.485756 82.381306 62.123436 -516.07662 0 50200 -516.07664 -516.07664 -0.89852482 1.7652243 2.0041548 -6.4649535 -516.07664 0 50300 -516.07664 -516.07664 -0.036807069 0.020007173 -0.027160997 -0.10326738 -516.07664 0 50400 -516.07664 -516.07664 -0.00027248778 -0.00023299042 -0.00028958174 -0.00029489118 -516.07664 0 50500 -516.07664 -516.07664 -2.2215546e-08 -2.3148511e-07 -1.6548734e-07 3.3032581e-07 -516.07664 0 50594 -516.07664 -516.07664 -5.3435042e-09 3.1819004e-08 -1.5712786e-08 -3.2136731e-08 -516.07664 0 Loop time of 0.53502 on 1 procs for 455 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 = -516.076619797 -516.076640841 -516.076640841 Force two-norm initial, final = 0.105736 4.26528e-11 Force max component initial, final = 0.0650907 2.53915e-11 Final line search alpha, max atom move = 1 2.53915e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46697 | 0.46697 | 0.46697 | 0.0 | 87.28 Neigh | 0.009248 | 0.009248 | 0.009248 | 0.0 | 1.73 Comm | 0.013654 | 0.013654 | 0.013654 | 0.0 | 2.55 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.09 Other | | 0.04458 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 50594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50594 -516.06976 -516.06976 24.176652 -78.242268 81.776717 68.995506 -516.06976 0 50600 -516.06978 -516.06978 21.262612 13.927264 28.013847 21.846726 -516.06978 0 50700 -516.06979 -516.06979 0.20191792 0.53999904 0.2415311 -0.17577638 -516.06979 0 50800 -516.06979 -516.06979 -0.32289573 -0.70801006 -0.34652693 0.085849816 -516.06979 0 50900 -516.06979 -516.06979 -0.089248449 -0.15539298 -0.1318543 0.019501931 -516.06979 0 51000 -516.06979 -516.06979 -0.0067111306 -0.004332293 -0.0040961939 -0.011704905 -516.06979 0 51009 -516.06979 -516.06979 0.00092904626 0.0036324892 0.0032644172 -0.0041097676 -516.06979 0 Loop time of 0.397037 on 1 procs for 415 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.0697647 -516.06978888 -516.06978888 Force two-norm initial, final = 0.107407 1.39299e-05 Force max component initial, final = 0.0646139 3.2472e-06 Final line search alpha, max atom move = 1 3.2472e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35006 | 0.35006 | 0.35006 | 0.0 | 88.17 Neigh | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.41 Comm | 0.010854 | 0.010854 | 0.010854 | 0.0 | 2.73 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.10 Other | | 0.034 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 51009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51009 -516.06253 -516.06253 26.663343 -75.853467 80.919919 74.923578 -516.06253 0 51100 -516.06256 -516.06256 -2.2993697 -2.8516811 -1.6836396 -2.3627883 -516.06256 0 51200 -516.06256 -516.06256 0.5762926 0.60403833 0.72090022 0.40393924 -516.06256 0 51300 -516.06256 -516.06256 0.074187932 0.21849902 0.15051858 -0.14645381 -516.06256 0 51400 -516.06256 -516.06256 -0.0035591403 -0.018241761 -0.018770656 0.026334995 -516.06256 0 51500 -516.06256 -516.06256 -7.7953231e-05 -0.00011096306 -9.8959411e-05 -2.3937224e-05 -516.06256 0 51600 -516.06256 -516.06256 -1.9850416e-07 -6.0370874e-08 -2.7357383e-07 -2.6156776e-07 -516.06256 0 51630 -516.06256 -516.06256 -2.53045e-08 8.4996957e-07 -6.3881792e-07 -2.8706515e-07 -516.06256 0 Loop time of 0.632678 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.062530582 -516.062557635 -516.062557635 Force two-norm initial, final = 0.108734 8.82514e-10 Force max component initial, final = 0.0639378 6.7163e-10 Final line search alpha, max atom move = 1 6.7163e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55332 | 0.55332 | 0.55332 | 0.0 | 87.46 Neigh | 0.0042112 | 0.0042112 | 0.0042112 | 0.0 | 0.67 Comm | 0.017836 | 0.017836 | 0.017836 | 0.0 | 2.82 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.10 Other | | 0.05657 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 51630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51630 -516.05497 -516.05497 29.110093 -73.289504 80.045456 80.574327 -516.05497 0 51700 -516.055 -516.055 3.2593147 4.8741545 5.6065979 -0.70280842 -516.055 0 51800 -516.055 -516.055 0.62043609 1.1530791 0.54863458 0.15959455 -516.055 0 51900 -516.055 -516.055 0.22986227 0.36031305 0.24805245 0.081221303 -516.055 0 52000 -516.055 -516.055 0.012043977 -0.018910654 0.021868308 0.033174277 -516.055 0 52078 -516.055 -516.055 0.0086752926 0.021647745 -0.01312808 0.017506213 -516.055 0 Loop time of 0.455637 on 1 procs for 448 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.054965865 -516.054995742 -516.054995742 Force two-norm initial, final = 0.110072 2.43918e-05 Force max component initial, final = 0.0636658 1.71059e-05 Final line search alpha, max atom move = 1 1.71059e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39937 | 0.39937 | 0.39937 | 0.0 | 87.65 Neigh | 0.0025301 | 0.0025301 | 0.0025301 | 0.0 | 0.56 Comm | 0.012795 | 0.012795 | 0.012795 | 0.0 | 2.81 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.10 Other | | 0.04042 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 52078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52078 -516.04712 -516.04712 31.255191 -70.563947 78.941505 85.388015 -516.04712 0 52100 -516.04715 -516.04715 -2.3222452 2.531851 -4.2914373 -5.2071492 -516.04715 0 52200 -516.04715 -516.04715 -0.0011863652 0.033208716 -0.85805687 0.82128906 -516.04715 0 52300 -516.04715 -516.04715 -0.049434798 0.15167256 -0.10265394 -0.19732302 -516.04715 0 52400 -516.04715 -516.04715 -0.0071767633 0.0077120282 -0.024356355 -0.0048859634 -516.04715 0 52500 -516.04715 -516.04715 3.3984213e-05 9.0809534e-05 -2.6485653e-05 3.7628759e-05 -516.04715 0 52600 -516.04715 -516.04715 2.4518322e-08 3.6860482e-07 2.583911e-07 -5.5344096e-07 -516.04715 0 52666 -516.04715 -516.04715 -2.459327e-08 -3.1026236e-08 1.0932274e-08 -5.3685849e-08 -516.04715 0 Loop time of 0.603705 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.047118451 -516.047150898 -516.047150898 Force two-norm initial, final = 0.111006 5.07022e-11 Force max component initial, final = 0.0674705 4.24202e-11 Final line search alpha, max atom move = 1 4.24202e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52799 | 0.52799 | 0.52799 | 0.0 | 87.46 Neigh | 0.0060678 | 0.0060678 | 0.0060678 | 0.0 | 1.01 Comm | 0.016696 | 0.016696 | 0.016696 | 0.0 | 2.77 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.10 Other | | 0.05225 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 52666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52666 -516.03904 -516.03904 33.238626 -67.72585 77.775281 89.666445 -516.03904 0 52700 -516.03907 -516.03907 1.8193382 5.1066539 -2.7331042 3.084465 -516.03907 0 52800 -516.03907 -516.03907 -0.015918773 -0.08065529 0.30699773 -0.27409876 -516.03907 0 52900 -516.03907 -516.03907 -0.0040924074 -0.0071553865 -0.043635218 0.038513382 -516.03907 0 53000 -516.03907 -516.03907 -0.0011214904 0.0045519567 0.010689089 -0.018605517 -516.03907 0 53100 -516.03907 -516.03907 -2.8541238e-08 -4.585651e-08 1.4580379e-10 -3.9913007e-08 -516.03907 0 53175 -516.03907 -516.03907 1.2668855e-08 -2.3632285e-09 2.1535424e-08 1.883437e-08 -516.03907 0 Loop time of 0.518647 on 1 procs for 509 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.039035352 -516.03907007 -516.03907007 Force two-norm initial, final = 0.111748 3.26518e-11 Force max component initial, final = 0.0708525 1.70167e-11 Final line search alpha, max atom move = 1 1.70167e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45028 | 0.45028 | 0.45028 | 0.0 | 86.82 Neigh | 0.0075254 | 0.0075254 | 0.0075254 | 0.0 | 1.45 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 2.84 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.10 Other | | 0.0455 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 53175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53175 -516.03076 -516.03076 35.155283 -64.714458 76.568765 93.611543 -516.03076 0 53200 -516.0308 -516.0308 -4.4448653 -9.3646822 -12.724075 8.754161 -516.0308 0 53300 -516.0308 -516.0308 1.5908275 0.79459607 3.1947861 0.78310024 -516.0308 0 53400 -516.0308 -516.0308 0.40880212 -0.35542138 0.2354141 1.3464137 -516.0308 0 53500 -516.0308 -516.0308 -0.037735169 0.20944507 -0.20101528 -0.1216353 -516.0308 0 53545 -516.0308 -516.0308 0.0016984061 0.016214812 0.0035946203 -0.014714214 -516.0308 0 Loop time of 0.368837 on 1 procs for 370 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.030762152 -516.030799031 -516.030799031 Force two-norm initial, final = 0.11237 3.52284e-05 Force max component initial, final = 0.0739714 1.28136e-05 Final line search alpha, max atom move = 1 1.28136e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31949 | 0.31949 | 0.31949 | 0.0 | 86.62 Neigh | 0.0064051 | 0.0064051 | 0.0064051 | 0.0 | 1.74 Comm | 0.010442 | 0.010442 | 0.010442 | 0.0 | 2.83 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.10 Other | | 0.03205 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 53545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53545 -516.02234 -516.02234 36.728891 -61.578329 75.137906 96.627096 -516.02234 0 53600 -516.02238 -516.02238 2.2826779 8.6934523 1.2820342 -3.1274529 -516.02238 0 53700 -516.02238 -516.02238 -0.086184636 2.0662413 -1.0440216 -1.2807736 -516.02238 0 53800 -516.02238 -516.02238 0.3939317 -0.31223197 1.1984616 0.29556544 -516.02238 0 53900 -516.02238 -516.02238 0.11538214 0.16179589 0.050140188 0.13421033 -516.02238 0 54000 -516.02238 -516.02238 0.0035174878 0.0040314251 0.0024771533 0.004043885 -516.02238 0 54100 -516.02238 -516.02238 0.0002168562 0.0012125446 -0.00057479446 1.2818481e-05 -516.02238 0 54200 -516.02238 -516.02238 -1.0445005e-05 -8.2854462e-06 4.9177485e-05 -7.2227055e-05 -516.02238 0 54300 -516.02238 -516.02238 4.0641804e-08 3.9598358e-08 4.16899e-08 4.0637154e-08 -516.02238 0 54302 -516.02238 -516.02238 2.693785e-07 9.7549408e-09 3.9530372e-07 4.0307685e-07 -516.02238 0 Loop time of 0.763567 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.022343669 -516.022382297 -516.022382297 Force two-norm initial, final = 0.112437 4.65553e-10 Force max component initial, final = 0.0763559 3.18513e-10 Final line search alpha, max atom move = 1 3.18513e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66722 | 0.66722 | 0.66722 | 0.0 | 87.38 Neigh | 0.0062964 | 0.0062964 | 0.0062964 | 0.0 | 0.82 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 2.82 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.10 Other | | 0.06763 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 54302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54302 -516.01382 -516.01382 38.175052 -58.337352 73.634167 99.22834 -516.01382 0 54400 -516.01386 -516.01386 1.015907 0.22314097 2.0205511 0.80402902 -516.01386 0 54481 -516.01386 -516.01386 0.015728126 0.021818811 0.016670356 0.0086952115 -516.01386 0 Loop time of 0.191245 on 1 procs for 179 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.013823188 -516.013863074 -516.013863074 Force two-norm initial, final = 0.112302 2.34221e-05 Force max component initial, final = 0.0784131 1.72428e-05 Final line search alpha, max atom move = 1 1.72428e-05 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16225 | 0.16225 | 0.16225 | 0.0 | 84.84 Neigh | 0.006295 | 0.006295 | 0.006295 | 0.0 | 3.29 Comm | 0.0057664 | 0.0057664 | 0.0057664 | 0.0 | 3.02 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.10 Other | | 0.01673 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54481 -516.00524 -516.00524 39.593259 -54.920695 72.151043 101.54943 -516.00524 0 54500 -516.00528 -516.00528 -2.1284372 -2.2837423 -1.721227 -2.3803423 -516.00528 0 54600 -516.00528 -516.00528 -0.031670637 0.053743341 -0.12087593 -0.027879321 -516.00528 0 54605 -516.00528 -516.00528 -0.049029449 -0.046808635 -0.057370922 -0.042908791 -516.00528 0 Loop time of 0.139274 on 1 procs for 124 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 = -516.005242054 -516.005283119 -516.005283119 Force two-norm initial, final = 0.112051 8.32132e-05 Force max component initial, final = 0.0802492 4.53374e-05 Final line search alpha, max atom move = 1 4.53374e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11748 | 0.11748 | 0.11748 | 0.0 | 84.35 Neigh | 0.0047262 | 0.0047262 | 0.0047262 | 0.0 | 3.39 Comm | 0.0042553 | 0.0042553 | 0.0042553 | 0.0 | 3.06 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.04 Modify | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.09 Other | | 0.01263 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 54605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54605 -515.99664 -515.99664 40.747768 -51.477378 70.473335 103.24735 -515.99664 0 54700 -515.99668 -515.99668 -0.15825294 -0.94162692 -0.17889426 0.64576237 -515.99668 0 54800 -515.99668 -515.99668 -0.23183817 -0.36597778 -0.094216057 -0.23532066 -515.99668 0 54838 -515.99668 -515.99668 -0.034195367 -0.13535973 0.020663317 0.012110313 -515.99668 0 Loop time of 0.24785 on 1 procs for 233 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.996640574 -515.996682593 -515.996682593 Force two-norm initial, final = 0.111421 0.000110702 Force max component initial, final = 0.0815929 0.000106976 Final line search alpha, max atom move = 1 0.000106976 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21388 | 0.21388 | 0.21388 | 0.0 | 86.30 Neigh | 0.004199 | 0.004199 | 0.004199 | 0.0 | 1.69 Comm | 0.0071437 | 0.0071437 | 0.0071437 | 0.0 | 2.88 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.10 Other | | 0.02232 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 54838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54838 -515.98806 -515.98806 41.754477 -47.94545 68.814861 104.39402 -515.98806 0 54900 -515.9881 -515.9881 3.9952077 1.3215129 4.0756016 6.5885085 -515.9881 0 55000 -515.9881 -515.9881 -0.37903501 -1.6796884 0.29246623 0.25011713 -515.9881 0 55100 -515.9881 -515.9881 0.20955208 0.22359214 1.0300993 -0.62503521 -515.9881 0 55200 -515.9881 -515.9881 0.01411241 0.090428064 -0.072806578 0.024715744 -515.9881 0 55237 -515.9881 -515.9881 -0.014583232 -0.054673615 0.028126107 -0.017202187 -515.9881 0 Loop time of 0.419184 on 1 procs for 399 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.988057714 -515.988100074 -515.988100074 Force two-norm initial, final = 0.110497 5.10161e-05 Force max component initial, final = 0.0825012 4.321e-05 Final line search alpha, max atom move = 1 4.321e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36526 | 0.36526 | 0.36526 | 0.0 | 87.14 Neigh | 0.0036547 | 0.0036547 | 0.0036547 | 0.0 | 0.87 Comm | 0.011865 | 0.011865 | 0.011865 | 0.0 | 2.83 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.10 Other | | 0.03792 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 55237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55237 -515.97953 -515.97953 42.646512 -44.138034 67.028714 105.04886 -515.97953 0 55300 -515.97957 -515.97957 -2.1814306 -2.1523422 -0.052059332 -4.3398904 -515.97957 0 55400 -515.97957 -515.97957 0.022090189 0.066829382 -0.024340574 0.02378176 -515.97957 0 55470 -515.97957 -515.97957 0.024136305 0.0077528265 0.021984776 0.042671314 -515.97957 0 Loop time of 0.250158 on 1 procs for 233 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.979530163 -515.979572581 -515.979572581 Force two-norm initial, final = 0.10921 3.9287e-05 Force max component initial, final = 0.0830208 3.37232e-05 Final line search alpha, max atom move = 1 3.37232e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21499 | 0.21499 | 0.21499 | 0.0 | 85.94 Neigh | 0.0047674 | 0.0047674 | 0.0047674 | 0.0 | 1.91 Comm | 0.0073409 | 0.0073409 | 0.0073409 | 0.0 | 2.93 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.10 Other | | 0.02278 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 55470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55470 -515.97109 -515.97109 43.454541 -40.238435 65.188849 105.41321 -515.97109 0 55500 -515.97113 -515.97113 -4.0423614 -5.4077178 -5.0811808 -1.6381857 -515.97113 0 55600 -515.97114 -515.97114 -0.3264623 -0.6897887 -0.69874913 0.40915094 -515.97114 0 55700 -515.97114 -515.97114 -0.0017898053 -0.0010737284 -0.0044071211 0.00011143362 -515.97114 0 55800 -515.97114 -515.97114 -0.00011784713 0.00018977976 -0.00029329355 -0.0002500276 -515.97114 0 55900 -515.97114 -515.97114 5.8099862e-07 4.6220775e-07 6.1389911e-07 6.66889e-07 -515.97114 0 55929 -515.97114 -515.97114 -7.7064763e-08 -9.4454159e-08 -8.623538e-08 -5.050475e-08 -515.97114 0 Loop time of 0.456587 on 1 procs for 459 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.971093321 -515.971135563 -515.971135563 Force two-norm initial, final = 0.107767 1.47979e-10 Force max component initial, final = 0.0833109 7.46532e-11 Final line search alpha, max atom move = 1 7.46532e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3968 | 0.3968 | 0.3968 | 0.0 | 86.91 Neigh | 0.0056832 | 0.0056832 | 0.0056832 | 0.0 | 1.24 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 2.88 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.10 Other | | 0.04041 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 55929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55929 -515.96278 -515.96278 44.153646 -36.277133 63.339441 105.39863 -515.96278 0 56000 -515.96282 -515.96282 2.1567854 -0.57301739 -3.1121265 10.1555 -515.96282 0 56100 -515.96282 -515.96282 -0.038677865 0.001355228 -0.059059083 -0.058329741 -515.96282 0 56182 -515.96282 -515.96282 -0.0018178689 -0.0030661821 -0.0035050369 0.0011176122 -515.96282 0 Loop time of 0.262776 on 1 procs for 253 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.962780921 -515.962822756 -515.962822756 Force two-norm initial, final = 0.106137 8.33848e-06 Force max component initial, final = 0.0833016 2.77024e-06 Final line search alpha, max atom move = 1 2.77024e-06 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2264 | 0.2264 | 0.2264 | 0.0 | 86.16 Neigh | 0.004858 | 0.004858 | 0.004858 | 0.0 | 1.85 Comm | 0.0077748 | 0.0077748 | 0.0077748 | 0.0 | 2.96 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.09 Other | | 0.02345 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 56182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56182 -515.95463 -515.95463 44.732244 -32.223711 61.434539 104.9859 -515.95463 0 56200 -515.95466 -515.95466 22.424257 21.054887 36.765745 9.4521406 -515.95466 0 56300 -515.95467 -515.95467 0.21043326 -1.9068478 1.2253131 1.3128345 -515.95467 0 56372 -515.95467 -515.95467 -0.0017966578 -0.0079683184 -0.0058781627 0.0084565076 -515.95467 0 Loop time of 0.194395 on 1 procs for 190 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.95462514 -515.954666328 -515.954666328 Force two-norm initial, final = 0.104273 2.19138e-05 Force max component initial, final = 0.0829776 6.68373e-06 Final line search alpha, max atom move = 1 6.68373e-06 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16468 | 0.16468 | 0.16468 | 0.0 | 84.72 Neigh | 0.0069058 | 0.0069058 | 0.0069058 | 0.0 | 3.55 Comm | 0.0058758 | 0.0058758 | 0.0058758 | 0.0 | 3.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.10 Other | | 0.0167 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 56372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56372 -515.94666 -515.94666 45.205709 -28.066009 59.479421 104.20372 -515.94666 0 56400 -515.94669 -515.94669 8.4546631 2.9770587 0.32779262 22.059138 -515.94669 0 56500 -515.9467 -515.9467 0.017331206 0.020720596 0.014172765 0.017100256 -515.9467 0 56600 -515.9467 -515.9467 0.0025009676 0.0016380355 0.005998516 -0.00013364879 -515.9467 0 56660 -515.9467 -515.9467 0.00022790046 0.00016594816 0.00042274343 9.5009785e-05 -515.9467 0 Loop time of 0.294142 on 1 procs for 288 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.94665669 -515.946696939 -515.946696939 Force two-norm initial, final = 0.102197 3.9828e-07 Force max component initial, final = 0.0823617 3.34138e-07 Final line search alpha, max atom move = 1 3.34138e-07 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25202 | 0.25202 | 0.25202 | 0.0 | 85.68 Neigh | 0.0075016 | 0.0075016 | 0.0075016 | 0.0 | 2.55 Comm | 0.0085459 | 0.0085459 | 0.0085459 | 0.0 | 2.91 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.09 Other | | 0.02574 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 15 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 : 56660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56660 -515.9389 -515.9389 45.582492 -23.789875 57.498702 103.03865 -515.9389 0 56700 -515.93894 -515.93894 -1.2978462 -0.64568623 -0.95014731 -2.297705 -515.93894 0 56800 -515.93894 -515.93894 -0.30634625 -0.20317473 -0.61277701 -0.10308701 -515.93894 0 56900 -515.93894 -515.93894 -0.20976731 0.13470511 -0.79878454 0.034777494 -515.93894 0 57000 -515.93894 -515.93894 -0.092138955 -0.069103603 -0.076332741 -0.13098052 -515.93894 0 57063 -515.93894 -515.93894 -0.00075078217 -0.0012818591 0.0018581054 -0.0028285928 -515.93894 0 Loop time of 0.430664 on 1 procs for 403 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.938904565 -515.938943676 -515.938943676 Force two-norm initial, final = 0.0999132 4.33745e-06 Force max component initial, final = 0.081443 2.23575e-06 Final line search alpha, max atom move = 1 2.23575e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37102 | 0.37102 | 0.37102 | 0.0 | 86.15 Neigh | 0.007359 | 0.007359 | 0.007359 | 0.0 | 1.71 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 2.96 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.10 Other | | 0.03902 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 57063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57063 -515.9314 -515.9314 45.86347 -19.419886 55.469979 101.54032 -515.9314 0 57100 -515.93143 -515.93143 -0.89420298 -7.2929613 8.3067334 -3.6963811 -515.93143 0 57200 -515.93143 -515.93143 -0.0057681635 0.036817274 0.020188104 -0.074309868 -515.93143 0 57300 -515.93143 -515.93143 -0.0013096043 -0.030960949 0.010268966 0.016763171 -515.93143 0 57400 -515.93143 -515.93143 5.1773085e-05 4.51978e-05 7.5779791e-05 3.4341666e-05 -515.93143 0 57500 -515.93143 -515.93143 -9.7927036e-09 -4.197932e-09 -1.808641e-08 -7.093769e-09 -515.93143 0 57561 -515.93143 -515.93143 -5.0215499e-09 -4.0532848e-09 -4.7610184e-10 -1.0535263e-08 -515.93143 0 Loop time of 0.524633 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.931396404 -515.931434194 -515.931434194 Force two-norm initial, final = 0.0974544 1.48717e-11 Force max component initial, final = 0.080261 8.32742e-12 Final line search alpha, max atom move = 1 8.32742e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45567 | 0.45567 | 0.45567 | 0.0 | 86.85 Neigh | 0.0063529 | 0.0063529 | 0.0063529 | 0.0 | 1.21 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 2.83 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.12 Other | | 0.04705 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 57561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57561 -515.92416 -515.92416 46.064247 -14.949686 53.402936 99.739492 -515.92416 0 57600 -515.92419 -515.92419 2.2410675 3.3026831 1.3177547 2.1027649 -515.92419 0 57700 -515.92419 -515.92419 -0.076825679 -0.078805104 -0.18593828 0.034266353 -515.92419 0 57800 -515.92419 -515.92419 -0.12291814 -0.18280041 -0.1193511 -0.066602889 -515.92419 0 57900 -515.92419 -515.92419 -0.039432589 0.0063506172 -0.080150728 -0.044497655 -515.92419 0 58000 -515.92419 -515.92419 -8.0369835e-06 0.00014143042 0.0013449206 -0.0015104619 -515.92419 0 58100 -515.92419 -515.92419 1.3827738e-08 1.220414e-07 -7.9774255e-08 -7.8393163e-10 -515.92419 0 58164 -515.92419 -515.92419 2.6781972e-09 1.0653161e-08 1.5902913e-09 -4.2088611e-09 -515.92419 0 Loop time of 0.606175 on 1 procs for 603 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.92415845 -515.924194759 -515.924194759 Force two-norm initial, final = 0.0948554 1.12118e-11 Force max component initial, final = 0.0788397 8.42117e-12 Final line search alpha, max atom move = 1 8.42117e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53298 | 0.53298 | 0.53298 | 0.0 | 87.92 Neigh | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.36 Comm | 0.016786 | 0.016786 | 0.016786 | 0.0 | 2.77 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.10 Other | | 0.05352 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58164 -515.91722 -515.91722 46.204978 -10.37658 51.324664 97.666852 -515.91722 0 58200 -515.91725 -515.91725 -1.4311882 -1.7157004 -1.5149471 -1.0629172 -515.91725 0 58300 -515.91725 -515.91725 0.32721794 0.38477732 0.17215844 0.42471806 -515.91725 0 58400 -515.91725 -515.91725 -0.11574775 -0.004023045 -0.13353282 -0.20968738 -515.91725 0 58500 -515.91725 -515.91725 0.065290357 0.10453101 0.04487078 0.046469276 -515.91725 0 58527 -515.91725 -515.91725 -0.0014962146 -0.0021417056 -0.0021363371 -0.0002106012 -515.91725 0 Loop time of 0.375629 on 1 procs for 363 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.917215588 -515.917250253 -515.917250253 Force two-norm initial, final = 0.0921601 7.21515e-06 Force max component initial, final = 0.0772036 1.69303e-06 Final line search alpha, max atom move = 1 1.69303e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32775 | 0.32775 | 0.32775 | 0.0 | 87.25 Neigh | 0.0031428 | 0.0031428 | 0.0031428 | 0.0 | 0.84 Comm | 0.010586 | 0.010586 | 0.010586 | 0.0 | 2.82 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.10 Other | | 0.03369 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 58527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58527 -515.91059 -515.91059 46.299376 -5.693107 49.23222 95.359014 -515.91059 0 58600 -515.91062 -515.91062 -2.0015883 -3.6933358 -0.66488436 -1.6465448 -515.91062 0 58700 -515.91062 -515.91062 -1.0040138 -0.2705304 -1.7082566 -1.0332543 -515.91062 0 58800 -515.91062 -515.91062 -0.30398421 -0.37914132 -0.29820594 -0.23460536 -515.91062 0 58900 -515.91062 -515.91062 0.017431097 -0.016160447 -0.018949188 0.087402926 -515.91062 0 59000 -515.91062 -515.91062 0.00026225761 -0.00017407252 -0.00086968428 0.0018305296 -515.91062 0 59027 -515.91062 -515.91062 -0.0018762558 -0.0014098255 -0.0021077381 -0.0021112037 -515.91062 0 Loop time of 0.606518 on 1 procs for 500 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 = -515.910591361 -515.910624279 -515.910624279 Force two-norm initial, final = 0.0894102 2.71624e-06 Force max component initial, final = 0.0753814 1.66891e-06 Final line search alpha, max atom move = 1 1.66891e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53715 | 0.53715 | 0.53715 | 0.0 | 88.56 Neigh | 0.0029848 | 0.0029848 | 0.0029848 | 0.0 | 0.49 Comm | 0.015355 | 0.015355 | 0.015355 | 0.0 | 2.53 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.05035 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 59027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59027 -515.90431 -515.90431 46.334574 -0.91820987 47.119841 92.802091 -515.90431 0 59100 -515.90434 -515.90434 -1.5822068 -3.9735672 -1.7083868 0.93533351 -515.90434 0 59200 -515.90434 -515.90434 -0.00342868 -0.0052193221 -0.0052942803 0.00022756231 -515.90434 0 59300 -515.90434 -515.90434 0.00018919643 0.0002900585 0.00011125202 0.00016627876 -515.90434 0 59400 -515.90434 -515.90434 1.0982385e-08 3.7047639e-08 -3.3530086e-08 2.94296e-08 -515.90434 0 59466 -515.90434 -515.90434 -1.284008e-08 -1.6186504e-08 -1.1950477e-08 -1.038326e-08 -515.90434 0 Loop time of 0.467697 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 = -515.904308139 -515.904339242 -515.904339242 Force two-norm initial, final = 0.0866136 2.21363e-11 Force max component initial, final = 0.0733622 1.27962e-11 Final line search alpha, max atom move = 1 1.27962e-11 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40889 | 0.40889 | 0.40889 | 0.0 | 87.43 Neigh | 0.0027654 | 0.0027654 | 0.0027654 | 0.0 | 0.59 Comm | 0.013114 | 0.013114 | 0.013114 | 0.0 | 2.80 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.10 Other | | 0.04236 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 59466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59466 -515.89839 -515.89839 46.348744 3.9791534 45.009951 90.057127 -515.89839 0 59500 -515.89842 -515.89842 0.85832212 0.96203107 1.7510094 -0.13807413 -515.89842 0 59600 -515.89842 -515.89842 0.13257082 0.26526366 0.12968139 0.0027674008 -515.89842 0 59700 -515.89842 -515.89842 0.0056241422 0.031852432 0.0058635327 -0.020843538 -515.89842 0 59784 -515.89842 -515.89842 0.0268414 0.025021871 0.024177081 0.031325248 -515.89842 0 Loop time of 0.338226 on 1 procs for 318 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.898387153 -515.898416358 -515.898416358 Force two-norm initial, final = 0.0838458 3.77028e-05 Force max component initial, final = 0.0711943 2.47641e-05 Final line search alpha, max atom move = 1 2.47641e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2956 | 0.2956 | 0.2956 | 0.0 | 87.40 Neigh | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.60 Comm | 0.0094507 | 0.0094507 | 0.0094507 | 0.0 | 2.79 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.11 Other | | 0.03073 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59784 -515.89285 -515.89285 46.381916 9.0359392 42.935535 87.174275 -515.89285 0 59800 -515.89287 -515.89287 1.7872692 11.1404 18.206623 -23.985215 -515.89287 0 59900 -515.89288 -515.89288 0.0017281332 -0.0053816715 0.016135225 -0.0055691539 -515.89288 0 60000 -515.89288 -515.89288 0.00060996195 -0.00079264028 0.0052110163 -0.0025884901 -515.89288 0 60100 -515.89288 -515.89288 7.3568345e-06 2.2014054e-05 -4.1327058e-06 4.1891553e-06 -515.89288 0 60121 -515.89288 -515.89288 7.4847521e-06 -5.7019713e-06 1.9309222e-05 8.8470058e-06 -515.89288 0 Loop time of 0.536311 on 1 procs for 337 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 = -515.892848462 -515.892875724 -515.892875724 Force two-norm initial, final = 0.0811856 4.95555e-08 Force max component initial, final = 0.0689172 1.52657e-08 Final line search alpha, max atom move = 1 1.52657e-08 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47885 | 0.47885 | 0.47885 | 0.0 | 89.29 Neigh | 0.0044591 | 0.0044591 | 0.0044591 | 0.0 | 0.83 Comm | 0.010089 | 0.010089 | 0.010089 | 0.0 | 1.88 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.07 Other | | 0.04248 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 60121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60121 -515.88771 -515.88771 46.328396 14.141828 40.801814 84.041545 -515.88771 0 60200 -515.88774 -515.88774 -0.031488378 0.0043005553 -0.063179099 -0.035586589 -515.88774 0 60300 -515.88774 -515.88774 0.013976172 0.01224301 0.011272075 0.018413431 -515.88774 0 60372 -515.88774 -515.88774 -0.00068261075 -0.0025990052 -0.0013150759 0.0018662489 -515.88774 0 Loop time of 0.336209 on 1 procs for 251 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887711099 -515.88773642 -515.88773642 Force two-norm initial, final = 0.0785545 4.61659e-06 Force max component initial, final = 0.0664425 2.0548e-06 Final line search alpha, max atom move = 1 2.0548e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27645 | 0.27645 | 0.27645 | 0.0 | 82.23 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.33 Comm | 0.0071955 | 0.0071955 | 0.0071955 | 0.0 | 2.14 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.08 Other | | 0.05116 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60372 -515.88299 -515.88299 46.280406 19.381827 38.680396 80.778995 -515.88299 0 60400 -515.88302 -515.88302 -0.3527191 -1.0367604 -1.320839 1.2994421 -515.88302 0 60500 -515.88302 -515.88302 0.44722527 0.55301141 1.2286368 -0.43997237 -515.88302 0 60600 -515.88302 -515.88302 0.23316085 0.023312555 -0.066550376 0.74272038 -515.88302 0 60700 -515.88302 -515.88302 -0.022239664 -0.071908002 -0.14602821 0.15121722 -515.88302 0 60800 -515.88302 -515.88302 -0.0008736735 -0.0010738238 -0.0031843602 0.0016371635 -515.88302 0 60833 -515.88302 -515.88302 5.4069959e-05 -9.2360423e-05 0.00016147084 9.3099459e-05 -515.88302 0 Loop time of 0.479558 on 1 procs for 461 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882993209 -515.883016599 -515.883016599 Force two-norm initial, final = 0.0761036 4.98252e-07 Force max component initial, final = 0.0638649 1.27665e-07 Final line search alpha, max atom move = 1 1.27665e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4192 | 0.4192 | 0.4192 | 0.0 | 87.41 Neigh | 0.0035145 | 0.0035145 | 0.0035145 | 0.0 | 0.73 Comm | 0.013314 | 0.013314 | 0.013314 | 0.0 | 2.78 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.10 Other | | 0.0429 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 9 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60833 -515.87871 -515.87871 46.246098 24.77381 36.576691 77.387793 -515.87871 0 60900 -515.87873 -515.87873 0.60590444 2.1048483 -1.2645379 0.97740288 -515.87873 0 61000 -515.87873 -515.87873 -0.27800085 0.17690292 -0.76240177 -0.2485037 -515.87873 0 61100 -515.87873 -515.87873 -0.14183671 -0.023054723 -0.25013432 -0.1523211 -515.87873 0 61200 -515.87873 -515.87873 -0.045720903 0.038101234 -0.057541286 -0.11772266 -515.87873 0 61257 -515.87873 -515.87873 0.0011932383 -0.00050263766 -0.00046896759 0.0045513202 -515.87873 0 Loop time of 0.446896 on 1 procs for 424 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.878712024 -515.878733499 -515.878733499 Force two-norm initial, final = 0.0738887 3.67737e-06 Force max component initial, final = 0.0611855 3.59846e-06 Final line search alpha, max atom move = 1 3.59846e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38997 | 0.38997 | 0.38997 | 0.0 | 87.26 Neigh | 0.004159 | 0.004159 | 0.004159 | 0.0 | 0.93 Comm | 0.012607 | 0.012607 | 0.012607 | 0.0 | 2.82 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.10 Other | | 0.03962 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 61257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61257 -515.87482 -515.87482 22.242807 -23.071707 29.628916 60.171213 -515.87482 0 61300 -515.87484 -515.87484 1.8454926 -2.8668585 4.0003815 4.4029549 -515.87484 0 61400 -515.87484 -515.87484 0.0034241056 -0.68178959 -0.027661203 0.71972311 -515.87484 0 61500 -515.87484 -515.87484 0.021132489 0.017068252 -0.042694716 0.08902393 -515.87484 0 61600 -515.87484 -515.87484 0.028666279 0.019855594 0.040773914 0.025369329 -515.87484 0 61700 -515.87484 -515.87484 0.00012655212 0.00014055658 0.00012497666 0.0001141231 -515.87484 0 61800 -515.87484 -515.87484 -1.4903096e-07 -1.2075422e-06 1.0674891e-06 -3.0703981e-07 -515.87484 0 61819 -515.87484 -515.87484 -2.7852421e-07 -2.9901703e-07 -2.7451457e-07 -2.6204104e-07 -515.87484 0 Loop time of 0.837387 on 1 procs for 562 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 = -515.874822755 -515.874835957 -515.874835957 Force two-norm initial, final = 0.0587693 3.86225e-10 Force max component initial, final = 0.0475748 2.36426e-10 Final line search alpha, max atom move = 1 2.36426e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74947 | 0.74947 | 0.74947 | 0.0 | 89.50 Neigh | 0.0022089 | 0.0022089 | 0.0022089 | 0.0 | 0.26 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 2.84 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.07 Other | | 0.06119 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61819 -515.87121 -515.87121 16.484894 -30.397562 26.425484 53.426759 -515.87121 0 61900 -515.87122 -515.87122 0.54526149 0.6405718 0.51746085 0.47775181 -515.87122 0 62000 -515.87122 -515.87122 0.33004095 0.41721271 0.13831874 0.43459141 -515.87122 0 62100 -515.87122 -515.87122 0.084410766 0.062062245 0.056860968 0.13430909 -515.87122 0 62200 -515.87122 -515.87122 -0.04212137 -0.040125169 -0.043837867 -0.042401073 -515.87122 0 62300 -515.87122 -515.87122 -6.1132173e-05 -0.00012794849 -0.00049260372 0.00043715568 -515.87122 0 62400 -515.87122 -515.87122 -2.2779592e-07 -2.5133332e-07 -2.4350938e-07 -1.8854504e-07 -515.87122 0 62457 -515.87122 -515.87122 -2.4329155e-08 -2.0516609e-08 -3.653898e-09 -4.8816958e-08 -515.87122 0 Loop time of 0.62781 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871206937 -515.871217509 -515.871217509 Force two-norm initial, final = 0.0551768 4.29905e-11 Force max component initial, final = 0.0422428 3.85978e-11 Final line search alpha, max atom move = 1 3.85978e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55277 | 0.55277 | 0.55277 | 0.0 | 88.05 Neigh | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 0.37 Comm | 0.017439 | 0.017439 | 0.017439 | 0.0 | 2.78 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.05454 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 62457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62457 -515.86788 -515.86788 15.181347 -27.73687 24.132327 49.148585 -515.86788 0 62500 -515.86788 -515.86788 0.30909671 -1.2016019 0.78211131 1.3467807 -515.86788 0 62600 -515.86788 -515.86788 -0.0016124133 0.010719765 -0.0018914006 -0.013665605 -515.86788 0 62700 -515.86788 -515.86788 0.00048362558 0.00053494155 0.00046497397 0.00045096123 -515.86788 0 62800 -515.86788 -515.86788 -3.6328176e-07 -2.4631532e-05 2.4324095e-06 2.1109277e-05 -515.86788 0 62900 -515.86788 -515.86788 1.2171784e-08 5.3428957e-08 1.7565008e-08 -3.4478613e-08 -515.86788 0 62932 -515.86788 -515.86788 2.396639e-10 3.069388e-09 -3.0424353e-09 6.9203898e-10 -515.86788 0 Loop time of 0.452525 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.86787584 -515.867884805 -515.867884805 Force two-norm initial, final = 0.0506322 4.59122e-12 Force max component initial, final = 0.0388606 2.42694e-12 Final line search alpha, max atom move = 1 2.42694e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39878 | 0.39878 | 0.39878 | 0.0 | 88.12 Neigh | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 0.52 Comm | 0.012457 | 0.012457 | 0.012457 | 0.0 | 2.75 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.10 Other | | 0.0384 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62932 -515.86484 -515.86484 13.838583 -25.079461 21.833914 44.761298 -515.86484 0 63000 -515.86485 -515.86485 0.013486432 -0.10585943 -0.056458559 0.20277729 -515.86485 0 63100 -515.86485 -515.86485 -0.0054840223 -0.0063639258 -0.0054650911 -0.0046230498 -515.86485 0 63200 -515.86485 -515.86485 -0.0002552009 -0.00021367067 -0.00022237537 -0.00032955666 -515.86485 0 63300 -515.86485 -515.86485 3.5539656e-08 3.9679259e-08 3.4189907e-08 3.2749803e-08 -515.86485 0 63348 -515.86485 -515.86485 -3.4500025e-09 -1.2930036e-08 -6.7679228e-09 9.3479516e-09 -515.86485 0 Loop time of 0.41378 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864838313 -515.864845778 -515.864845778 Force two-norm initial, final = 0.0460145 3.4908e-11 Force max component initial, final = 0.035392 1.02238e-11 Final line search alpha, max atom move = 1 1.02238e-11 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36399 | 0.36399 | 0.36399 | 0.0 | 87.97 Neigh | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.38 Comm | 0.011488 | 0.011488 | 0.011488 | 0.0 | 2.78 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.12 Other | | 0.03618 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63348 -515.8621 -515.8621 12.459656 -22.423586 19.530722 40.27183 -515.8621 0 63400 -515.86211 -515.86211 -0.080340215 -0.57857257 0.39468731 -0.057135381 -515.86211 0 63500 -515.86211 -515.86211 0.27466165 0.12735075 0.37497459 0.32165962 -515.86211 0 63600 -515.86211 -515.86211 0.17572549 0.2984014 0.15327583 0.075499252 -515.86211 0 63700 -515.86211 -515.86211 0.063232009 0.038003774 0.090054441 0.061637813 -515.86211 0 63800 -515.86211 -515.86211 -1.5452409e-05 -3.0640825e-05 7.0011799e-06 -2.2717581e-05 -515.86211 0 63900 -515.86211 -515.86211 -3.898137e-08 1.0327788e-07 -9.9387267e-08 -1.2083473e-07 -515.86211 0 63936 -515.86211 -515.86211 -1.4458529e-08 1.9975621e-08 -5.0355723e-08 -1.2995486e-08 -515.86211 0 Loop time of 0.764325 on 1 procs for 588 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 = -515.862101408 -515.862107489 -515.862107489 Force two-norm initial, final = 0.0413283 4.4924e-11 Force max component initial, final = 0.0318425 3.98159e-11 Final line search alpha, max atom move = 1 3.98159e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68438 | 0.68438 | 0.68438 | 0.0 | 89.54 Neigh | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.16 Comm | 0.016624 | 0.016624 | 0.016624 | 0.0 | 2.18 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.08 Other | | 0.06141 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63936 -515.85967 -515.85967 11.048746 -19.772442 17.225923 35.692758 -515.85967 0 64000 -515.85968 -515.85968 0.017309877 -0.055659451 -0.00091869522 0.10850778 -515.85968 0 64100 -515.85968 -515.85968 0.00059862065 0.0045181095 -0.0046957388 0.0019734912 -515.85968 0 64131 -515.85968 -515.85968 -0.00034064082 4.9693955e-05 -0.00081639929 -0.00025521712 -515.85968 0 Loop time of 0.211274 on 1 procs for 195 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 = -515.859671334 -515.859676156 -515.859676156 Force two-norm initial, final = 0.0365837 6.86757e-07 Force max component initial, final = 0.0282221 6.45526e-07 Final line search alpha, max atom move = 1 6.45526e-07 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18875 | 0.18875 | 0.18875 | 0.0 | 89.34 Neigh | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.36 Comm | 0.0052006 | 0.0052006 | 0.0052006 | 0.0 | 2.46 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.10 Other | | 0.0163 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64131 -515.85755 -515.85755 9.6093852 -17.123069 14.916837 31.034387 -515.85755 0 64200 -515.85756 -515.85756 -0.80316302 -0.24373847 -0.75278373 -1.4129669 -515.85756 0 64300 -515.85756 -515.85756 9.7736171e-05 0.0031719009 0.0017718143 -0.0046505067 -515.85756 0 64400 -515.85756 -515.85756 -1.6020437e-05 7.3368596e-06 -8.0783102e-06 -4.7319859e-05 -515.85756 0 64444 -515.85756 -515.85756 -0.00015386986 -0.00028598765 -8.2694453e-05 -9.2927464e-05 -515.85756 0 Loop time of 0.310049 on 1 procs for 313 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.857553482 -515.857557183 -515.857557183 Force two-norm initial, final = 0.0317871 2.46888e-07 Force max component initial, final = 0.0245389 2.26134e-07 Final line search alpha, max atom move = 1 2.26134e-07 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27345 | 0.27345 | 0.27345 | 0.0 | 88.20 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.25 Comm | 0.0084102 | 0.0084102 | 0.0084102 | 0.0 | 2.71 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.10 Other | | 0.02703 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 64444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64444 -515.85575 -515.85575 8.14768 -14.47566 12.607917 26.310783 -515.85575 0 64500 -515.85576 -515.85576 -0.093837538 0.10011107 -0.6799271 0.29830341 -515.85576 0 64600 -515.85576 -515.85576 -0.044691729 -0.14577122 0.012234429 -0.00053839554 -515.85576 0 64700 -515.85576 -515.85576 -0.0006310987 0.00054326404 0.0035359641 -0.0059725242 -515.85576 0 64800 -515.85576 -515.85576 5.3827632e-06 3.5635843e-06 4.1596334e-06 8.4250719e-06 -515.85576 0 64900 -515.85576 -515.85576 3.4755828e-09 -2.2308689e-07 1.266984e-07 1.0681524e-07 -515.85576 0 64948 -515.85576 -515.85576 -6.1837074e-09 -2.7632875e-09 -5.2415678e-09 -1.0546267e-08 -515.85576 0 Loop time of 0.484421 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.855752472 -515.855755198 -515.855755198 Force two-norm initial, final = 0.0269503 1.17488e-11 Force max component initial, final = 0.0208041 8.33897e-12 Final line search alpha, max atom move = 1 8.33897e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42779 | 0.42779 | 0.42779 | 0.0 | 88.31 Neigh | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.22 Comm | 0.013267 | 0.013267 | 0.013267 | 0.0 | 2.74 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.10 Other | | 0.04171 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64948 -515.85427 -515.85427 6.6648096 -11.830422 10.296116 21.528734 -515.85427 0 65000 -515.85427 -515.85427 -0.089144892 -0.52485394 0.015038396 0.24238087 -515.85427 0 65100 -515.85427 -515.85427 -1.9486187e-05 0.0015471645 -0.0019709962 0.00036537315 -515.85427 0 65200 -515.85427 -515.85427 -1.9396643e-06 1.4746401e-06 -3.1849122e-06 -4.1087209e-06 -515.85427 0 Loop time of 0.260521 on 1 procs for 252 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854272167 -515.85427407 -515.85427407 Force two-norm initial, final = 0.0220798 2.9245e-08 Force max component initial, final = 0.017023 7.33469e-09 Final line search alpha, max atom move = 1 7.33469e-09 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22884 | 0.22884 | 0.22884 | 0.0 | 87.84 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.29 Comm | 0.0072601 | 0.0072601 | 0.0072601 | 0.0 | 2.79 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.01 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.11 Other | | 0.02334 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65200 -515.85312 -515.85312 5.1619092 -9.1923686 7.9826154 16.695481 -515.85312 0 65300 -515.85312 -515.85312 0.03965742 0.0016943015 0.05580445 0.061473508 -515.85312 0 65315 -515.85312 -515.85312 -0.0013720974 0.0055867634 -0.0038297323 -0.0058733234 -515.85312 0 Loop time of 0.118563 on 1 procs for 115 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 = -515.853115694 -515.853116933 -515.853116933 Force two-norm initial, final = 0.0171878 1.37722e-05 Force max component initial, final = 0.0132013 4.6441e-06 Final line search alpha, max atom move = 1 4.6441e-06 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10585 | 0.10585 | 0.10585 | 0.0 | 89.28 Neigh | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.68 Comm | 0.0029027 | 0.0029027 | 0.0029027 | 0.0 | 2.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.09 Other | | 0.008884 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65315 -515.85229 -515.85229 3.647794 -6.546574 5.6647312 11.825225 -515.85229 0 65400 -515.85229 -515.85229 0.032493902 0.021563597 0.038887025 0.037031082 -515.85229 0 65500 -515.85229 -515.85229 0.00013941976 0.00088258739 -0.00096143215 0.00049710405 -515.85229 0 65524 -515.85229 -515.85229 0.00018003884 0.000172712 0.00057536691 -0.00020796237 -515.85229 0 Loop time of 0.21397 on 1 procs for 209 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852285458 -515.852286198 -515.852286198 Force two-norm initial, final = 0.0122939 5.04242e-07 Force max component initial, final = 0.00935039 4.54952e-07 Final line search alpha, max atom move = 1 4.54952e-07 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18815 | 0.18815 | 0.18815 | 0.0 | 87.93 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.37 Comm | 0.0058973 | 0.0058973 | 0.0058973 | 0.0 | 2.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.10 Other | | 0.01889 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65524 -515.85178 -515.85178 2.1282765 -3.9132985 3.3547733 6.9433548 -515.85178 0 65600 -515.85178 -515.85178 0.0029431874 0.0081320101 0.011049095 -0.010351543 -515.85178 0 65700 -515.85178 -515.85178 0.0023060964 0.0029068785 0.0029376955 0.0010737153 -515.85178 0 65800 -515.85178 -515.85178 1.5219598e-05 5.1599179e-07 1.5598239e-05 2.9544563e-05 -515.85178 0 65900 -515.85178 -515.85178 -5.2429814e-06 -5.837166e-06 -5.1925104e-06 -4.6992677e-06 -515.85178 0 65951 -515.85178 -515.85178 2.4660196e-08 1.7963358e-07 1.4641894e-07 -2.5207194e-07 -515.85178 0 Loop time of 0.429131 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851783163 -515.851783571 -515.851783571 Force two-norm initial, final = 0.00747305 3.20341e-10 Force max component initial, final = 0.00549023 1.99317e-10 Final line search alpha, max atom move = 1 1.99317e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37893 | 0.37893 | 0.37893 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011771 | 0.011771 | 0.011771 | 0.0 | 2.74 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.10 Other | | 0.03794 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 65951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65951 -515.85161 -515.85161 0.59983181 -1.2797436 1.0407416 2.0384975 -515.85161 0 66000 -515.85161 -515.85161 -0.043672776 -0.0430505 -0.098070212 0.010102384 -515.85161 0 66100 -515.85161 -515.85161 0.00054584877 0.0012020658 0.00051852229 -8.3041807e-05 -515.85161 0 66200 -515.85161 -515.85161 -1.9377102e-05 -0.00012517104 -3.0451849e-05 9.7491581e-05 -515.85161 0 66252 -515.85161 -515.85161 -1.5552297e-08 2.7032982e-05 -7.5786629e-06 -1.9500976e-05 -515.85161 0 Loop time of 0.291764 on 1 procs for 301 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851609814 -515.85161006 -515.85161006 Force two-norm initial, final = 0.00309987 2.73901e-08 Force max component initial, final = 0.00161188 2.13755e-08 Final line search alpha, max atom move = 1 2.13755e-08 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25769 | 0.25769 | 0.25769 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080874 | 0.0080874 | 0.0080874 | 0.0 | 2.77 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.10 Other | | 0.02566 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 66252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66252 -515.85177 -515.85177 -0.92842074 1.3530182 -1.2711178 -2.8671627 -515.85177 0 66300 -515.85177 -515.85177 0.067322092 0.09434131 0.34853834 -0.24091337 -515.85177 0 66400 -515.85177 -515.85177 -0.0002552978 0.0026516849 -0.0062425998 0.0028250215 -515.85177 0 66500 -515.85177 -515.85177 -9.2597583e-05 -0.00011845453 -6.7427001e-05 -9.1911217e-05 -515.85177 0 66600 -515.85177 -515.85177 -8.2936265e-08 -3.3895708e-08 -1.0505081e-07 -1.0986228e-07 -515.85177 0 66631 -515.85177 -515.85177 -3.9356886e-09 -1.8628766e-08 -2.1696016e-08 2.8517716e-08 -515.85177 0 Loop time of 0.411931 on 1 procs for 379 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 = -515.851765725 -515.851765981 -515.851765981 Force two-norm initial, final = 0.00357856 3.8902e-11 Force max component initial, final = 0.00226712 2.25495e-11 Final line search alpha, max atom move = 1 2.25495e-11 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36147 | 0.36147 | 0.36147 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010293 | 0.010293 | 0.010293 | 0.0 | 2.50 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.09 Other | | 0.03972 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 66631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66631 -515.85225 -515.85225 -2.4519345 3.9883749 -3.5816704 -7.762508 -515.85225 0 66700 -515.85225 -515.85225 0.11643577 -0.011780124 0.12603494 0.23505249 -515.85225 0 66745 -515.85225 -515.85225 0.087389286 0.10270138 0.013065362 0.14640112 -515.85225 0 Loop time of 0.110218 on 1 procs for 114 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852250523 -515.85225096 -515.85225096 Force two-norm initial, final = 0.00808249 0.000142359 Force max component initial, final = 0.00613794 0.000115762 Final line search alpha, max atom move = 1 0.000115762 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097561 | 0.097561 | 0.097561 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030177 | 0.0030177 | 0.0030177 | 0.0 | 2.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.09 Other | | 0.009522 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 66745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66745 -515.85306 -515.85306 -3.880933 6.7249159 -5.876942 -12.490773 -515.85306 0 66800 -515.85306 -515.85306 0.20668436 0.26288674 0.11530482 0.24186153 -515.85306 0 66900 -515.85306 -515.85306 -0.0016277336 -0.0016196697 0.008244046 -0.011507577 -515.85306 0 67000 -515.85306 -515.85306 -1.3270323e-05 -4.7972533e-05 2.5732561e-05 -1.7570997e-05 -515.85306 0 67097 -515.85306 -515.85306 2.6767447e-08 -4.8719589e-08 -4.8846357e-08 1.7786829e-07 -515.85306 0 Loop time of 0.347549 on 1 procs for 352 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853063141 -515.853063928 -515.853063928 Force two-norm initial, final = 0.0128545 2.02675e-10 Force max component initial, final = 0.00987664 1.40643e-10 Final line search alpha, max atom move = 1 1.40643e-10 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30524 | 0.30524 | 0.30524 | 0.0 | 87.83 Neigh | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.61 Comm | 0.0096943 | 0.0096943 | 0.0096943 | 0.0 | 2.79 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.09 Other | | 0.03011 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 67097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67097 -515.8542 -515.8542 -5.4780323 9.251983 -8.1971511 -17.488929 -515.8542 0 67100 -515.8542 -515.8542 2.5988293 -15.981343 18.348984 5.4288473 -515.8542 0 67200 -515.8542 -515.8542 -0.0011386309 -0.0051866783 -0.0044247987 0.0061955841 -515.8542 0 67248 -515.8542 -515.8542 0.00091075474 0.0072137551 -0.0052097132 0.00072822238 -515.8542 0 Loop time of 0.155675 on 1 procs for 151 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854201815 -515.854203121 -515.854203121 Force two-norm initial, final = 0.0177917 7.1302e-06 Force max component initial, final = 0.0138287 5.70396e-06 Final line search alpha, max atom move = 1 5.70396e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13528 | 0.13528 | 0.13528 | 0.0 | 86.90 Neigh | 0.0021729 | 0.0021729 | 0.0021729 | 0.0 | 1.40 Comm | 0.0043895 | 0.0043895 | 0.0043895 | 0.0 | 2.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.10 Other | | 0.01364 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 67248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67248 -515.85566 -515.85566 -6.9726497 11.89049 -10.507211 -22.301227 -515.85566 0 67300 -515.85567 -515.85567 -0.84532213 -1.5908964 1.0422719 -1.987342 -515.85567 0 67400 -515.85567 -515.85567 -0.03523869 -0.10236322 -0.020766659 0.017413811 -515.85567 0 67500 -515.85567 -515.85567 0.016519478 0.015020844 0.0032897719 0.031247819 -515.85567 0 67562 -515.85567 -515.85567 0.014679121 -0.0014150594 0.01447706 0.030975363 -515.85567 0 Loop time of 0.30219 on 1 procs for 314 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85566408 -515.855666067 -515.855666067 Force two-norm initial, final = 0.02267 2.95338e-05 Force max component initial, final = 0.0176338 2.44926e-05 Final line search alpha, max atom move = 1 2.44926e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26558 | 0.26558 | 0.26558 | 0.0 | 87.88 Neigh | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.78 Comm | 0.008301 | 0.008301 | 0.008301 | 0.0 | 2.75 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.11 Other | | 0.02557 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 67562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67562 -515.85745 -515.85745 -8.4371573 14.516042 -12.791865 -27.035648 -515.85745 0 67600 -515.85745 -515.85745 2.758608 0.50381033 2.4918195 5.2801942 -515.85745 0 67700 -515.85745 -515.85745 0.13716738 0.11257869 -0.89555859 1.194482 -515.85745 0 67800 -515.85745 -515.85745 -0.0030420995 0.046948651 -0.071428155 0.015353205 -515.85745 0 67900 -515.85745 -515.85745 -0.018538904 0.0036993856 -0.03260743 -0.026708667 -515.85745 0 67977 -515.85745 -515.85745 0.00079058388 0.0012295864 0.0011676026 -2.5437341e-05 -515.85745 0 Loop time of 0.396616 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 = -515.85744674 -515.857449569 -515.857449569 Force two-norm initial, final = 0.0274959 1.74587e-06 Force max component initial, final = 0.0213772 9.7223e-07 Final line search alpha, max atom move = 1 9.7223e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34885 | 0.34885 | 0.34885 | 0.0 | 87.96 Neigh | 0.0023701 | 0.0023701 | 0.0023701 | 0.0 | 0.60 Comm | 0.010864 | 0.010864 | 0.010864 | 0.0 | 2.74 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.10 Other | | 0.03405 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 67977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67977 -515.85955 -515.85955 -9.9110658 17.151639 -15.108193 -31.776643 -515.85955 0 68000 -515.85955 -515.85955 4.2584729 8.1631953 -1.2883464 5.9005698 -515.85955 0 68100 -515.85955 -515.85955 0.0019894556 -0.00023761693 0.0039471219 0.0022588619 -515.85955 0 68141 -515.85955 -515.85955 -0.00018670835 0.0012013257 -0.0017352646 -2.6186084e-05 -515.85955 0 Loop time of 0.166955 on 1 procs for 164 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859545875 -515.859549691 -515.859549691 Force two-norm initial, final = 0.0323404 6.59831e-06 Force max component initial, final = 0.0251258 1.37207e-06 Final line search alpha, max atom move = 1 1.37207e-06 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14508 | 0.14508 | 0.14508 | 0.0 | 86.90 Neigh | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 1.42 Comm | 0.0047705 | 0.0047705 | 0.0047705 | 0.0 | 2.86 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.10 Other | | 0.01454 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 68141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68141 -515.86196 -515.86196 -11.352972 19.780655 -17.412668 -36.426904 -515.86196 0 68200 -515.86196 -515.86196 -1.57224 -2.7583664 -0.11380569 -1.8445478 -515.86196 0 68300 -515.86196 -515.86196 0.050563819 0.019338548 0.095624331 0.036728578 -515.86196 0 Loop time of 0.144538 on 1 procs for 159 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.861956787 -515.86196174 -515.86196174 Force two-norm initial, final = 0.037122 8.272e-05 Force max component initial, final = 0.0288026 7.56094e-05 Final line search alpha, max atom move = 1 7.56094e-05 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12622 | 0.12622 | 0.12622 | 0.0 | 87.33 Neigh | 0.0023766 | 0.0023766 | 0.0023766 | 0.0 | 1.64 Comm | 0.0040424 | 0.0040424 | 0.0040424 | 0.0 | 2.80 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.09 Other | | 0.01175 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 68300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68300 -515.86467 -515.86467 -12.71058 22.435276 -19.612232 -40.954784 -515.86467 0 68400 -515.86468 -515.86468 -0.062526047 -0.18366609 0.051370849 -0.055282898 -515.86468 0 68480 -515.86468 -515.86468 0.06329157 0.030509397 0.041087257 0.11827805 -515.86468 0 Loop time of 0.194097 on 1 procs for 180 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864674019 -515.864680238 -515.864680238 Force two-norm initial, final = 0.0418043 0.000102437 Force max component initial, final = 0.0323825 9.35217e-05 Final line search alpha, max atom move = 1 9.35217e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16809 | 0.16809 | 0.16809 | 0.0 | 86.60 Neigh | 0.002728 | 0.002728 | 0.002728 | 0.0 | 1.41 Comm | 0.0055223 | 0.0055223 | 0.0055223 | 0.0 | 2.85 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.10 Other | | 0.01756 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 68480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68480 -515.86769 -515.86769 -14.069155 25.090471 -21.954217 -45.343719 -515.86769 0 68500 -515.8677 -515.8677 3.386517 3.3882198 2.1624127 4.6089183 -515.8677 0 68600 -515.8677 -515.8677 0.23426831 0.42123528 0.07784155 0.2037281 -515.8677 0 68700 -515.8677 -515.8677 -0.00089533843 0.066917542 -0.029752631 -0.039850927 -515.8677 0 68800 -515.8677 -515.8677 0.00050518924 0.0092818762 -0.0026564839 -0.0051098246 -515.8677 0 68900 -515.8677 -515.8677 -3.3115554e-05 -3.8425196e-05 -3.6334726e-05 -2.4586739e-05 -515.8677 0 Loop time of 0.503984 on 1 procs for 420 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 = -515.867691275 -515.867698896 -515.867698896 Force two-norm initial, final = 0.046437 4.63653e-08 Force max component initial, final = 0.0358525 3.03815e-08 Final line search alpha, max atom move = 1 3.03815e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43731 | 0.43731 | 0.43731 | 0.0 | 86.77 Neigh | 0.0049458 | 0.0049458 | 0.0049458 | 0.0 | 0.98 Comm | 0.011999 | 0.011999 | 0.011999 | 0.0 | 2.38 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.08 Other | | 0.04923 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 68900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68900 -515.871 -515.871 -15.467057 27.702276 -24.275524 -49.827924 -515.871 0 69000 -515.87101 -515.87101 0.011462867 0.051574636 0.14949996 -0.16668599 -515.87101 0 69100 -515.87101 -515.87101 7.5425616e-05 6.439331e-06 0.00010540056 0.00011443696 -515.87101 0 69200 -515.87101 -515.87101 -1.1319995e-05 -6.0499271e-06 -1.5645322e-05 -1.2264737e-05 -515.87101 0 69300 -515.87101 -515.87101 1.1830282e-06 6.7622604e-07 9.5629849e-07 1.91656e-06 -515.87101 0 69351 -515.87101 -515.87101 -1.218404e-08 -1.4743223e-08 -5.7461912e-09 -1.6062704e-08 -515.87101 0 Loop time of 0.447631 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871001445 -515.871010588 -515.871010588 Force two-norm initial, final = 0.0511043 1.95582e-11 Force max component initial, final = 0.0393977 1.27005e-11 Final line search alpha, max atom move = 1 1.27005e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39099 | 0.39099 | 0.39099 | 0.0 | 87.35 Neigh | 0.0051739 | 0.0051739 | 0.0051739 | 0.0 | 1.16 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 2.78 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.10 Other | | 0.03848 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 69351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69351 -515.8746 -515.8746 -16.754211 30.349175 -26.5447 -54.067108 -515.8746 0 69400 -515.87461 -515.87461 -1.5967947 -1.5579093 0.41830976 -3.6507845 -515.87461 0 69500 -515.87461 -515.87461 -0.11703378 -0.0077349257 -0.15490827 -0.18845814 -515.87461 0 69600 -515.87461 -515.87461 -0.0071040026 -0.020902494 -0.028900664 0.02849115 -515.87461 0 69700 -515.87461 -515.87461 -0.0069179352 -0.0045636553 -0.0019111318 -0.014279018 -515.87461 0 69800 -515.87461 -515.87461 2.3223419e-06 1.2769215e-05 -1.2061964e-05 6.259774e-06 -515.87461 0 69900 -515.87461 -515.87461 8.1257165e-09 -1.9810546e-08 3.5351547e-08 8.836149e-09 -515.87461 0 69971 -515.87461 -515.87461 -4.5516189e-09 -9.8163186e-09 -3.1198504e-09 -7.1868788e-10 -515.87461 0 Loop time of 0.62021 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874596549 -515.87460731 -515.87460731 Force two-norm initial, final = 0.0556094 8.80637e-12 Force max component initial, final = 0.0427491 7.76126e-12 Final line search alpha, max atom move = 1 7.76126e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54492 | 0.54492 | 0.54492 | 0.0 | 87.86 Neigh | 0.0039918 | 0.0039918 | 0.0039918 | 0.0 | 0.64 Comm | 0.016991 | 0.016991 | 0.016991 | 0.0 | 2.74 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.11 Other | | 0.05352 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 69971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69971 -515.87847 -515.87847 -24.02844 19.592641 -30.035698 -61.642261 -515.87847 0 70000 -515.87848 -515.87848 0.49666719 -3.9970946 4.6136844 0.87341183 -515.87848 0 70100 -515.87849 -515.87849 0.19907884 0.19646988 0.92011455 -0.5193479 -515.87849 0 70200 -515.87849 -515.87849 0.29766388 0.37325514 0.16135279 0.35838372 -515.87849 0 70300 -515.87849 -515.87849 0.10069801 0.11849432 0.11428441 0.069315285 -515.87849 0 70400 -515.87849 -515.87849 3.385855e-05 0.0010009686 -0.00039952201 -0.0004998709 -515.87849 0 70500 -515.87849 -515.87849 6.1428407e-07 2.8915146e-07 6.0735016e-08 1.4929657e-06 -515.87849 0 70600 -515.87849 -515.87849 -1.6486794e-08 -1.6930853e-08 1.8835126e-08 -5.1364656e-08 -515.87849 0 70626 -515.87849 -515.87849 2.6374303e-09 -8.3740681e-11 4.5436346e-10 7.5416681e-09 -515.87849 0 Loop time of 0.668474 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.878471657 -515.878485512 -515.878485512 Force two-norm initial, final = 0.0591536 8.83775e-12 Force max component initial, final = 0.048738 5.9629e-12 Final line search alpha, max atom move = 1 5.9629e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58534 | 0.58534 | 0.58534 | 0.0 | 87.56 Neigh | 0.0044341 | 0.0044341 | 0.0044341 | 0.0 | 0.66 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 2.78 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.09 Other | | 0.05938 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 70626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70626 -515.88274 -515.88274 -46.437209 -24.792402 -36.622366 -77.896858 -515.88274 0 70700 -515.88276 -515.88276 0.15335064 3.0174603 0.25038021 -2.8077886 -515.88276 0 70800 -515.88276 -515.88276 -0.21549039 0.13028306 -0.049117116 -0.72763712 -515.88276 0 70900 -515.88276 -515.88276 -0.0039425053 0.11926344 -0.0042822033 -0.12680875 -515.88276 0 71000 -515.88276 -515.88276 0.0013632235 -0.0084219674 0.012457701 5.3936351e-05 -515.88276 0 71032 -515.88276 -515.88276 -0.0094564376 -0.0095876894 -0.0093043318 -0.0094772917 -515.88276 0 Loop time of 0.415231 on 1 procs for 406 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882739415 -515.882761095 -515.882761095 Force two-norm initial, final = 0.0742547 1.30908e-05 Force max component initial, final = 0.0615888 7.58031e-06 Final line search alpha, max atom move = 1 7.58031e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35831 | 0.35831 | 0.35831 | 0.0 | 86.29 Neigh | 0.0088077 | 0.0088077 | 0.0088077 | 0.0 | 2.12 Comm | 0.011687 | 0.011687 | 0.011687 | 0.0 | 2.81 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.09 Other | | 0.03596 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 71032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71032 -515.88745 -515.88745 -46.485846 -19.476456 -38.719961 -81.261121 -515.88745 0 71100 -515.88747 -515.88747 0.23437518 1.083023 0.62983717 -1.0097346 -515.88747 0 71200 -515.88747 -515.88747 -0.024597326 -0.13137625 0.051206295 0.0063779746 -515.88747 0 71300 -515.88747 -515.88747 -0.017296156 -0.043051262 -0.01046266 0.0016254534 -515.88747 0 71400 -515.88747 -515.88747 -0.00028316163 0.0007109544 -0.0013240665 -0.00023637283 -515.88747 0 71500 -515.88747 -515.88747 -9.569392e-08 -1.088951e-07 -5.9416958e-08 -1.187697e-07 -515.88747 0 71541 -515.88747 -515.88747 9.8414572e-09 7.8758704e-08 5.9790883e-08 -1.0902522e-07 -515.88747 0 Loop time of 0.581368 on 1 procs for 509 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 = -515.887448314 -515.887471908 -515.887471908 Force two-norm initial, final = 0.0764625 1.18803e-10 Force max component initial, final = 0.0642469 8.61973e-11 Final line search alpha, max atom move = 1 8.61973e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51779 | 0.51779 | 0.51779 | 0.0 | 89.06 Neigh | 0.0034497 | 0.0034497 | 0.0034497 | 0.0 | 0.59 Comm | 0.014332 | 0.014332 | 0.014332 | 0.0 | 2.47 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.04516 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 71541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71541 -515.89258 -515.89258 -46.490307 -14.241723 -40.784063 -84.445134 -515.89258 0 71600 -515.8926 -515.8926 1.932933 3.9757224 1.5411964 0.28188002 -515.8926 0 71700 -515.8926 -515.8926 -0.11633684 0.53736078 -0.22829125 -0.65808006 -515.8926 0 71800 -515.8926 -515.8926 -0.014146937 0.056155305 -0.088256246 -0.010339869 -515.8926 0 71849 -515.8926 -515.8926 -0.010746116 -0.0075655029 -0.010944704 -0.013728142 -515.8926 0 Loop time of 0.38482 on 1 procs for 308 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 = -515.892575113 -515.892600658 -515.892600658 Force two-norm initial, final = 0.0788362 1.65216e-05 Force max component initial, final = 0.0667623 1.08534e-05 Final line search alpha, max atom move = 1 1.08534e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33591 | 0.33591 | 0.33591 | 0.0 | 87.29 Neigh | 0.0032024 | 0.0032024 | 0.0032024 | 0.0 | 0.83 Comm | 0.0084541 | 0.0084541 | 0.0084541 | 0.0 | 2.20 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.08 Other | | 0.03689 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 71849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71849 -515.8981 -515.8981 -46.506561 -9.1518582 -42.869165 -87.498659 -515.8981 0 71900 -515.89813 -515.89813 2.0116012 -0.93177744 -2.4209879 9.3875689 -515.89813 0 72000 -515.89813 -515.89813 -0.18610929 0.27039082 -0.93823431 0.10951562 -515.89813 0 72100 -515.89813 -515.89813 -0.048119317 0.34303723 -0.38145859 -0.10593659 -515.89813 0 72200 -515.89813 -515.89813 -0.031105298 -0.056204578 -0.067587841 0.030476526 -515.89813 0 72300 -515.89813 -515.89813 -0.00034324685 -0.0010687835 -0.0011604069 0.0011994498 -515.89813 0 72400 -515.89813 -515.89813 -2.3811352e-07 -3.1582449e-05 -1.292041e-05 4.3788519e-05 -515.89813 0 72500 -515.89813 -515.89813 6.7892587e-09 -1.1691212e-07 -3.6786925e-08 1.7406682e-07 -515.89813 0 72572 -515.89813 -515.89813 -6.9028994e-10 -2.4105937e-09 -4.9217617e-10 8.3190008e-10 -515.89813 0 Loop time of 0.917292 on 1 procs for 723 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 = -515.89810166 -515.898129154 -515.898129154 Force two-norm initial, final = 0.0813916 4.36696e-12 Force max component initial, final = 0.0691744 1.90571e-12 Final line search alpha, max atom move = 1 1.90571e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7961 | 0.7961 | 0.7961 | 0.0 | 86.79 Neigh | 0.0031819 | 0.0031819 | 0.0031819 | 0.0 | 0.35 Comm | 0.027718 | 0.027718 | 0.027718 | 0.0 | 3.02 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.08 Other | | 0.08942 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 72572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72572 -515.90401 -515.90401 -46.486661 -4.1672859 -44.941641 -90.351055 -515.90401 0 72600 -515.90404 -515.90404 -4.3005178 -12.393784 -8.0989838 7.5912148 -515.90404 0 72700 -515.90404 -515.90404 -1.8903758 -2.2961834 -4.0823616 0.70741768 -515.90404 0 72800 -515.90404 -515.90404 -0.046826162 -0.032280913 -0.06650889 -0.041688684 -515.90404 0 72900 -515.90404 -515.90404 -0.0074123048 -0.030540353 -0.0035622459 0.011865684 -515.90404 0 73000 -515.90404 -515.90404 -0.00025507271 -0.00025686454 -0.00020607073 -0.00030228286 -515.90404 0 73100 -515.90404 -515.90404 2.6832163e-08 1.2218958e-08 4.1806913e-08 2.6470619e-08 -515.90404 0 73114 -515.90404 -515.90404 2.3246215e-08 2.2014234e-08 2.4555193e-08 2.3169219e-08 -515.90404 0 Loop time of 0.674302 on 1 procs for 542 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 = -515.904008807 -515.904038193 -515.904038193 Force two-norm initial, final = 0.0840217 4.43429e-11 Force max component initial, final = 0.0714273 1.94117e-11 Final line search alpha, max atom move = 1 1.94117e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57356 | 0.57356 | 0.57356 | 0.0 | 85.06 Neigh | 0.0031641 | 0.0031641 | 0.0031641 | 0.0 | 0.47 Comm | 0.025358 | 0.025358 | 0.025358 | 0.0 | 3.76 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.08 Other | | 0.07158 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 73114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73114 -515.91028 -515.91028 -46.450859 0.69134706 -47.018426 -93.025497 -515.91028 0 73200 -515.91031 -515.91031 1.3675199 3.840561 0.47692278 -0.21492395 -515.91031 0 73300 -515.91031 -515.91031 -0.00054547184 -0.00012701575 -0.00059982568 -0.00090957408 -515.91031 0 73400 -515.91031 -515.91031 -4.8817e-06 -8.5578879e-05 0.00011002035 -3.9086567e-05 -515.91031 0 73500 -515.91031 -515.91031 -4.8330541e-07 -6.7239914e-07 3.8664933e-08 -8.1618201e-07 -515.91031 0 73558 -515.91031 -515.91031 2.3414629e-08 1.0991217e-07 -8.6457206e-09 -3.102256e-08 -515.91031 0 Loop time of 0.556192 on 1 procs for 444 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 = -515.91027628 -515.910307533 -515.910307533 Force two-norm initial, final = 0.0867165 9.25331e-11 Force max component initial, final = 0.0735395 8.68862e-11 Final line search alpha, max atom move = 1 8.68862e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49828 | 0.49828 | 0.49828 | 0.0 | 89.59 Neigh | 0.0066006 | 0.0066006 | 0.0066006 | 0.0 | 1.19 Comm | 0.012446 | 0.012446 | 0.012446 | 0.0 | 2.24 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.08 Other | | 0.03836 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 73558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73558 -515.91688 -515.91688 -46.372599 5.4409114 -49.075833 -95.482876 -515.91688 0 73600 -515.91692 -515.91692 1.7212726 6.4366767 -1.198582 -0.074277036 -515.91692 0 73700 -515.91692 -515.91692 -0.04588339 -0.020229201 -0.065272409 -0.05214856 -515.91692 0 73800 -515.91692 -515.91692 0.00044381156 0.00053811215 0.00026150729 0.00053181523 -515.91692 0 73892 -515.91692 -515.91692 2.2124491e-06 1.10121e-06 5.7291588e-07 4.9632213e-06 -515.91692 0 Loop time of 0.432046 on 1 procs for 334 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 = -515.916882802 -515.916915875 -515.916915875 Force two-norm initial, final = 0.0894103 8.05718e-09 Force max component initial, final = 0.0754799 3.92346e-09 Final line search alpha, max atom move = 1 3.92346e-09 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38724 | 0.38724 | 0.38724 | 0.0 | 89.63 Neigh | 0.0032296 | 0.0032296 | 0.0032296 | 0.0 | 0.75 Comm | 0.0097933 | 0.0097933 | 0.0097933 | 0.0 | 2.27 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.08 Other | | 0.03138 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 73892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73892 -515.92381 -515.92381 -46.236996 10.091966 -51.118351 -97.684602 -515.92381 0 73900 -515.92383 -515.92383 -2.344845 26.243255 -39.740834 6.4630437 -515.92383 0 74000 -515.92384 -515.92384 0.089413108 0.21739113 -0.11944258 0.17029077 -515.92384 0 74100 -515.92384 -515.92384 -0.10872053 -0.11647426 -0.13493522 -0.074752122 -515.92384 0 74162 -515.92384 -515.92384 0.0022265755 0.00027183245 0.0010314539 0.0053764401 -515.92384 0 Loop time of 0.333213 on 1 procs for 270 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 = -515.923805954 -515.923840733 -515.923840733 Force two-norm initial, final = 0.0920528 1.57766e-05 Force max component initial, final = 0.0772181 4.24999e-06 Final line search alpha, max atom move = 1 4.24999e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29098 | 0.29098 | 0.29098 | 0.0 | 87.32 Neigh | 0.012157 | 0.012157 | 0.012157 | 0.0 | 3.65 Comm | 0.0074914 | 0.0074914 | 0.0074914 | 0.0 | 2.25 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.07 Other | | 0.02229 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 74162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74162 -515.93102 -515.93102 -46.059166 14.623804 -53.152024 -99.649276 -515.93102 0 74200 -515.93106 -515.93106 4.1595162 6.577196 5.1672179 0.73413474 -515.93106 0 74300 -515.93106 -515.93106 0.0029622207 -0.001858234 0.010787519 -4.2622591e-05 -515.93106 0 74400 -515.93106 -515.93106 0.0036124763 0.0011012728 0.0079907658 0.0017453904 -515.93106 0 74430 -515.93106 -515.93106 0.0022952721 0.0025240583 0.0042171595 0.00014459842 -515.93106 0 Loop time of 0.339324 on 1 procs for 268 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 = -515.931021977 -515.931058373 -515.931058373 Force two-norm initial, final = 0.0946396 3.95161e-06 Force max component initial, final = 0.0787689 3.33343e-06 Final line search alpha, max atom move = 1 3.33343e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29476 | 0.29476 | 0.29476 | 0.0 | 86.87 Neigh | 0.014997 | 0.014997 | 0.014997 | 0.0 | 4.42 Comm | 0.0075369 | 0.0075369 | 0.0075369 | 0.0 | 2.22 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.08 Other | | 0.02172 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 74430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74430 -515.93851 -515.93851 -45.809912 19.065996 -55.154629 -101.3411 -515.93851 0 74500 -515.93854 -515.93854 -0.067767286 -0.0077907656 -0.2613235 0.065812408 -515.93854 0 74600 -515.93854 -515.93854 -0.0057737924 0.039197845 -0.0057604779 -0.050758745 -515.93854 0 74656 -515.93854 -515.93854 -0.0064121239 0.0068787793 -0.048135665 0.022020514 -515.93854 0 Loop time of 0.277809 on 1 procs for 226 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 = -515.938505944 -515.938543782 -515.938543782 Force two-norm initial, final = 0.097122 4.32981e-05 Force max component initial, final = 0.0801039 3.80475e-05 Final line search alpha, max atom move = 1 3.80475e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23774 | 0.23774 | 0.23774 | 0.0 | 85.58 Neigh | 0.0059838 | 0.0059838 | 0.0059838 | 0.0 | 2.15 Comm | 0.0065169 | 0.0065169 | 0.0065169 | 0.0 | 2.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.08 Other | | 0.02733 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 74656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74656 -515.94623 -515.94623 -45.491232 23.408346 -57.183814 -102.69823 -515.94623 0 74700 -515.94627 -515.94627 -13.993116 -16.649635 -13.940337 -11.389375 -515.94627 0 74800 -515.94627 -515.94627 0.053951884 0.061200205 0.0052762198 0.095379228 -515.94627 0 74900 -515.94627 -515.94627 0.04095372 0.072355827 0.040427652 0.010077681 -515.94627 0 74916 -515.94627 -515.94627 0.0030705798 0.0077638378 0.0030010393 -0.0015531375 -515.94627 0 Loop time of 0.304041 on 1 procs for 260 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 = -515.946231445 -515.946270577 -515.946270577 Force two-norm initial, final = 0.0994681 1.35786e-05 Force max component initial, final = 0.0811743 6.13641e-06 Final line search alpha, max atom move = 1 6.13641e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.263 | 0.263 | 0.263 | 0.0 | 86.50 Neigh | 0.011361 | 0.011361 | 0.011361 | 0.0 | 3.74 Comm | 0.0070326 | 0.0070326 | 0.0070326 | 0.0 | 2.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.08 Other | | 0.02236 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 74916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74916 -515.95417 -515.95417 -45.069986 27.634317 -59.078587 -103.76569 -515.95417 0 75000 -515.95421 -515.95421 1.8596206 3.0133251 -0.068316965 2.6338538 -515.95421 0 75100 -515.95421 -515.95421 -0.21183777 -0.47495079 -0.2608098 0.10024729 -515.95421 0 75200 -515.95421 -515.95421 -0.037423585 -0.20283371 0.055446241 0.035116715 -515.95421 0 75300 -515.95421 -515.95421 0.0025718492 0.033824548 -0.029893398 0.0037843979 -515.95421 0 75324 -515.95421 -515.95421 0.0089360114 -0.0037183851 0.023903697 0.006622722 -515.95421 0 Loop time of 0.543086 on 1 procs for 408 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 = -515.954170733 -515.954210939 -515.954210939 Force two-norm initial, final = 0.101632 1.98901e-05 Force max component initial, final = 0.0820157 1.8893e-05 Final line search alpha, max atom move = 1 1.8893e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4663 | 0.4663 | 0.4663 | 0.0 | 85.86 Neigh | 0.0064521 | 0.0064521 | 0.0064521 | 0.0 | 1.19 Comm | 0.012187 | 0.012187 | 0.012187 | 0.0 | 2.24 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.08 Other | | 0.05764 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 75324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75324 -515.96229 -515.96229 -44.555354 31.762858 -60.963313 -104.46561 -515.96229 0 75400 -515.96234 -515.96234 -0.081124733 -0.19151204 0.23859935 -0.2904615 -515.96234 0 75500 -515.96234 -515.96234 0.087369613 0.025487234 0.17569626 0.060925344 -515.96234 0 75576 -515.96234 -515.96234 -0.0013693187 -0.016806227 0.032135495 -0.019437223 -515.96234 0 Loop time of 0.329104 on 1 procs for 252 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 = -515.96229451 -515.962335607 -515.962335607 Force two-norm initial, final = 0.103612 3.36866e-05 Force max component initial, final = 0.0825666 2.53985e-05 Final line search alpha, max atom move = 1 2.53985e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2828 | 0.2828 | 0.2828 | 0.0 | 85.93 Neigh | 0.017684 | 0.017684 | 0.017684 | 0.0 | 5.37 Comm | 0.0073853 | 0.0073853 | 0.0073853 | 0.0 | 2.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.07 Other | | 0.02097 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 75576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75576 -515.97057 -515.97057 -44.005299 35.777207 -62.856407 -104.9367 -515.97057 0 75600 -515.97061 -515.97061 -0.81592249 -3.0980375 0.38818675 0.26208334 -515.97061 0 75700 -515.97061 -515.97061 1.5201585 0.47567573 0.50270682 3.5820929 -515.97061 0 75800 -515.97061 -515.97061 0.42581936 0.850859 1.342995 -0.91639595 -515.97061 0 75900 -515.97061 -515.97061 0.16936489 0.27890582 0.24154999 -0.012361143 -515.97061 0 76000 -515.97061 -515.97061 0.0013301685 -0.001810428 0.0016356861 0.0041652475 -515.97061 0 76100 -515.97061 -515.97061 4.676121e-05 5.9268943e-05 5.9714148e-05 2.1300539e-05 -515.97061 0 76200 -515.97061 -515.97061 7.1702337e-07 2.0256133e-06 -7.1372833e-07 8.3918514e-07 -515.97061 0 76225 -515.97061 -515.97061 2.0385204e-07 1.9133654e-07 3.2846486e-07 9.1754721e-08 -515.97061 0 Loop time of 0.765079 on 1 procs for 649 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 = -515.970572051 -515.970613792 -515.970613792 Force two-norm initial, final = 0.105494 3.46789e-10 Force max component initial, final = 0.0829366 2.59598e-10 Final line search alpha, max atom move = 1 2.59598e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67121 | 0.67121 | 0.67121 | 0.0 | 87.73 Neigh | 0.0032599 | 0.0032599 | 0.0032599 | 0.0 | 0.43 Comm | 0.025132 | 0.025132 | 0.025132 | 0.0 | 3.28 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.08 Other | | 0.06472 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 76225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76225 -515.97897 -515.97897 -43.358951 39.706912 -64.763702 -105.02006 -515.97897 0 76300 -515.97901 -515.97901 2.925979 1.6935041 7.0663661 0.018066723 -515.97901 0 76400 -515.97901 -515.97901 -0.018478419 -0.084027745 0.037977151 -0.0093846622 -515.97901 0 76500 -515.97901 -515.97901 0.014805443 0.030220589 -0.019710281 0.033906022 -515.97901 0 76555 -515.97901 -515.97901 0.0075938144 0.0036006475 0.012725045 0.006455751 -515.97901 0 Loop time of 0.4192 on 1 procs for 330 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.978970991 -515.979013139 -515.979013139 Force two-norm initial, final = 0.107182 1.17975e-05 Force max component initial, final = 0.0830002 1.00568e-05 Final line search alpha, max atom move = 1 1.00568e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36492 | 0.36492 | 0.36492 | 0.0 | 87.05 Neigh | 0.012959 | 0.012959 | 0.012959 | 0.0 | 3.09 Comm | 0.0091426 | 0.0091426 | 0.0091426 | 0.0 | 2.18 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.09 Other | | 0.03174 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 76555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76555 -515.98746 -515.98746 -42.599663 43.525889 -66.582414 -104.74246 -515.98746 0 76600 -515.9875 -515.9875 0.56498825 0.93336527 -0.59722321 1.3588227 -515.9875 0 76700 -515.9875 -515.9875 -0.0011284231 -0.010081114 -0.0048979402 0.011593785 -515.9875 0 76734 -515.9875 -515.9875 0.012786057 0.0092910716 0.011251188 0.017815911 -515.9875 0 Loop time of 0.24584 on 1 procs for 179 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 = -515.98745732 -515.987499683 -515.987499683 Force two-norm initial, final = 0.108645 1.8769e-05 Force max component initial, final = 0.0827785 1.40801e-05 Final line search alpha, max atom move = 1 1.40801e-05 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21657 | 0.21657 | 0.21657 | 0.0 | 88.09 Neigh | 0.0063558 | 0.0063558 | 0.0063558 | 0.0 | 2.59 Comm | 0.0056164 | 0.0056164 | 0.0056164 | 0.0 | 2.28 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.09 Other | | 0.01705 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 76734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76734 -515.996 -515.996 -41.666151 47.243246 -68.319553 -103.92215 -515.996 0 76800 -515.99604 -515.99604 2.0058661 0.92878493 6.7580038 -1.6691904 -515.99604 0 76900 -515.99604 -515.99604 -0.68489218 -0.35229723 -1.2056788 -0.49670049 -515.99604 0 77000 -515.99604 -515.99604 -0.12751941 -0.34767057 -0.023879828 -0.011007834 -515.99604 0 77100 -515.99604 -515.99604 -0.0037274043 0.075187388 -0.09007182 0.0037022191 -515.99604 0 77200 -515.99604 -515.99604 4.6496675e-05 0.00048394283 -0.00044525863 0.00010080582 -515.99604 0 77291 -515.99604 -515.99604 4.0905176e-07 5.2321429e-07 5.654454e-07 1.3849559e-07 -515.99604 0 Loop time of 0.700919 on 1 procs for 557 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 = -515.995995638 -515.996037836 -515.996037836 Force two-norm initial, final = 0.109769 9.25671e-10 Force max component initial, final = 0.0821281 4.46859e-10 Final line search alpha, max atom move = 1 4.46859e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62015 | 0.62015 | 0.62015 | 0.0 | 88.48 Neigh | 0.007637 | 0.007637 | 0.007637 | 0.0 | 1.09 Comm | 0.015395 | 0.015395 | 0.015395 | 0.0 | 2.20 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.08 Other | | 0.05708 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 77291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77291 -516.00455 -516.00455 -40.565084 50.843866 -69.96172 -102.5774 -516.00455 0 77300 -516.00458 -516.00458 -12.69007 41.631869 -22.523111 -57.178967 -516.00458 0 77400 -516.00459 -516.00459 0.60598098 -0.3367023 1.0586705 1.0959747 -516.00459 0 77500 -516.00459 -516.00459 0.38780299 -0.19036132 0.78591413 0.56785617 -516.00459 0 77600 -516.00459 -516.00459 0.098528184 0.11658244 0.25405871 -0.075056607 -516.00459 0 77700 -516.00459 -516.00459 0.0071757582 0.015082894 0.005634177 0.00081020397 -516.00459 0 77800 -516.00459 -516.00459 -0.00022607713 -0.00019318038 -0.00014736995 -0.00033768106 -516.00459 0 77863 -516.00459 -516.00459 7.8969611e-06 1.0341336e-05 2.3809002e-06 1.0968647e-05 -516.00459 0 Loop time of 0.655626 on 1 procs for 572 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 = -516.004548762 -516.004590448 -516.004590448 Force two-norm initial, final = 0.110564 1.38367e-08 Force max component initial, final = 0.0810632 8.66819e-09 Final line search alpha, max atom move = 1 8.66819e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55618 | 0.55618 | 0.55618 | 0.0 | 84.83 Neigh | 0.0076108 | 0.0076108 | 0.0076108 | 0.0 | 1.16 Comm | 0.016407 | 0.016407 | 0.016407 | 0.0 | 2.50 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.09 Other | | 0.07473 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 77863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77863 -516.01308 -516.01308 -39.357003 54.341372 -71.566301 -100.84608 -516.01308 0 77900 -516.01312 -516.01312 0.71193118 -7.1299432 3.9231795 5.3425572 -516.01312 0 78000 -516.01312 -516.01312 -0.086334966 0.6509984 -0.23312553 -0.67687777 -516.01312 0 78100 -516.01312 -516.01312 -0.18173373 -0.33653098 0.077441061 -0.28611126 -516.01312 0 78200 -516.01312 -516.01312 -0.028503172 0.099248971 -0.1463737 -0.03838479 -516.01312 0 78300 -516.01312 -516.01312 3.3892835e-05 0.000415735 0.0022185186 -0.0025325751 -516.01312 0 78400 -516.01312 -516.01312 1.1214555e-05 1.0538284e-05 9.8263063e-06 1.3279074e-05 -516.01312 0 78448 -516.01312 -516.01312 1.7681051e-09 -1.2356129e-09 5.226084e-09 1.3138443e-09 -516.01312 0 Loop time of 0.589016 on 1 procs for 585 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 = -516.013077928 -516.013118738 -516.013118738 Force two-norm initial, final = 0.111158 9.78812e-12 Force max component initial, final = 0.079693 4.12986e-12 Final line search alpha, max atom move = 1 4.12986e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51207 | 0.51207 | 0.51207 | 0.0 | 86.94 Neigh | 0.0086398 | 0.0086398 | 0.0086398 | 0.0 | 1.47 Comm | 0.016523 | 0.016523 | 0.016523 | 0.0 | 2.81 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.09 Other | | 0.05112 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 78448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78448 -516.02154 -516.02154 -38.065356 57.709151 -73.14494 -98.76028 -516.02154 0 78500 -516.02158 -516.02158 5.3270559 -4.6461159 16.25878 4.3685039 -516.02158 0 78600 -516.02158 -516.02158 -0.037913803 0.19579338 -0.25118587 -0.058348923 -516.02158 0 78700 -516.02158 -516.02158 0.0061522486 9.5780606e-05 0.023716467 -0.0053555018 -516.02158 0 78791 -516.02158 -516.02158 -0.0018588237 -0.011733651 0.017058634 -0.010901455 -516.02158 0 Loop time of 0.319786 on 1 procs for 343 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.021542649 -516.021582371 -516.021582371 Force two-norm initial, final = 0.111574 1.90749e-05 Force max component initial, final = 0.0780428 1.34801e-05 Final line search alpha, max atom move = 1 1.34801e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27726 | 0.27726 | 0.27726 | 0.0 | 86.70 Neigh | 0.0070717 | 0.0070717 | 0.0070717 | 0.0 | 2.21 Comm | 0.0089645 | 0.0089645 | 0.0089645 | 0.0 | 2.80 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.10 Other | | 0.0261 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 78791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78791 -516.0299 -516.0299 -36.647393 60.941108 -74.64429 -96.238997 -516.0299 0 78800 -516.02993 -516.02993 8.796576 38.305866 3.1558182 -15.071956 -516.02993 0 78900 -516.02994 -516.02994 0.11932449 0.021240757 0.0062381222 0.33049458 -516.02994 0 79000 -516.02994 -516.02994 -0.014114402 -0.040863646 -0.010746982 0.0092674215 -516.02994 0 79100 -516.02994 -516.02994 -0.009812431 -0.015180476 -0.0080528211 -0.0062039955 -516.02994 0 79200 -516.02994 -516.02994 -2.5248656e-05 -2.5839551e-05 -2.5490192e-05 -2.4416224e-05 -516.02994 0 79267 -516.02994 -516.02994 5.729442e-08 1.6477846e-07 7.9185728e-08 -7.2080932e-08 -516.02994 0 Loop time of 0.452383 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.029901035 -516.029939426 -516.029939426 Force two-norm initial, final = 0.111746 1.5607e-10 Force max component initial, final = 0.0760486 1.30202e-10 Final line search alpha, max atom move = 1 1.30202e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39475 | 0.39475 | 0.39475 | 0.0 | 87.26 Neigh | 0.0067582 | 0.0067582 | 0.0067582 | 0.0 | 1.49 Comm | 0.012514 | 0.012514 | 0.012514 | 0.0 | 2.77 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.10 Other | | 0.03785 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 79267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79267 -516.03811 -516.03811 -34.901256 64.091282 -75.963541 -92.831509 -516.03811 0 79300 -516.03814 -516.03814 -2.9847661 -13.943601 -2.8842488 7.8735515 -516.03814 0 79400 -516.03815 -516.03815 0.20423033 0.20715517 0.15627937 0.24925647 -516.03815 0 79500 -516.03815 -516.03815 -0.0005947072 0.0017052124 0.00057540242 -0.0040647364 -516.03815 0 79600 -516.03815 -516.03815 0.00018362151 0.00072834434 -0.0017671706 0.0015896907 -516.03815 0 79700 -516.03815 -516.03815 2.3502178e-08 -1.3129649e-07 2.0398763e-07 -2.1846033e-09 -516.03815 0 79800 -516.03815 -516.03815 -2.6841712e-09 -7.2164871e-09 -3.0436724e-10 -5.3165914e-10 -516.03815 0 79812 -516.03815 -516.03815 -7.8261407e-09 -1.0222921e-08 -3.3535808e-08 2.0280307e-08 -516.03815 0 Loop time of 0.557237 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.038109933 -516.038146521 -516.038146521 Force two-norm initial, final = 0.111397 3.3681e-11 Force max component initial, final = 0.0733543 2.64997e-11 Final line search alpha, max atom move = 1 2.64997e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48606 | 0.48606 | 0.48606 | 0.0 | 87.23 Neigh | 0.0058508 | 0.0058508 | 0.0058508 | 0.0 | 1.05 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 2.81 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.10 Other | | 0.04898 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 79812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79812 -516.04612 -516.04612 -33.089196 67.092385 -77.254535 -89.105437 -516.04612 0 79900 -516.04616 -516.04616 -0.11900076 -0.35027373 0.94713924 -0.95386779 -516.04616 0 80000 -516.04616 -516.04616 0.011296288 -0.30217893 -0.088967674 0.42503547 -516.04616 0 80100 -516.04616 -516.04616 0.049407574 -0.031753995 0.15641186 0.02356486 -516.04616 0 80200 -516.04616 -516.04616 0.0024270452 0.0053006009 0.0028550431 -0.00087450832 -516.04616 0 80300 -516.04616 -516.04616 4.6999886e-06 -2.7620791e-05 -1.2002441e-05 5.3723198e-05 -516.04616 0 80400 -516.04616 -516.04616 -9.7521964e-09 -1.6303073e-08 6.621021e-08 -7.9163725e-08 -516.04616 0 80442 -516.04616 -516.04616 7.7886997e-09 3.8148971e-09 1.2690706e-08 6.860496e-09 -516.04616 0 Loop time of 0.629818 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.046124511 -516.046158973 -516.046158973 Force two-norm initial, final = 0.110932 1.2534e-11 Force max component initial, final = 0.0704085 1.00279e-11 Final line search alpha, max atom move = 1 1.00279e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55104 | 0.55104 | 0.55104 | 0.0 | 87.49 Neigh | 0.0061479 | 0.0061479 | 0.0061479 | 0.0 | 0.98 Comm | 0.017527 | 0.017527 | 0.017527 | 0.0 | 2.78 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.09 Other | | 0.05442 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 80442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80442 -516.0539 -516.0539 -31.153017 69.942899 -78.482164 -84.919786 -516.0539 0 80500 -516.05393 -516.05393 0.43095049 -5.1717214 3.9579746 2.5065982 -516.05393 0 80600 -516.05393 -516.05393 0.0017865328 0.055315966 0.023065332 -0.0730217 -516.05393 0 80700 -516.05393 -516.05393 -0.019194529 -0.03405639 -0.16290788 0.13938068 -516.05393 0 80800 -516.05393 -516.05393 0.00029501301 0.0051548584 -0.0031066421 -0.0011631772 -516.05393 0 80900 -516.05393 -516.05393 1.3005276e-05 1.2299981e-05 1.2347071e-05 1.4368775e-05 -516.05393 0 81000 -516.05393 -516.05393 2.5351216e-08 3.9559211e-08 1.4624753e-08 2.1869684e-08 -516.05393 0 81073 -516.05393 -516.05393 -7.8181965e-08 -5.4807737e-08 -9.3736447e-08 -8.6001711e-08 -516.05393 0 Loop time of 0.61231 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.053898598 -516.053930821 -516.053930821 Force two-norm initial, final = 0.11027 1.14237e-10 Force max component initial, final = 0.0670997 7.40669e-11 Final line search alpha, max atom move = 1 7.40669e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53453 | 0.53453 | 0.53453 | 0.0 | 87.30 Neigh | 0.0075879 | 0.0075879 | 0.0075879 | 0.0 | 1.24 Comm | 0.01718 | 0.01718 | 0.01718 | 0.0 | 2.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.05235 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 81073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81073 -516.06139 -516.06139 -28.874511 72.678075 -79.477774 -79.823833 -516.06139 0 81100 -516.06141 -516.06141 -4.1868631 0.19560005 -11.49019 -1.2659995 -516.06141 0 81200 -516.06141 -516.06141 1.0118312 2.6822884 0.34924497 0.0039603162 -516.06141 0 81300 -516.06141 -516.06141 0.00022688023 -0.0031040862 0.013557626 -0.0097728991 -516.06141 0 81397 -516.06141 -516.06141 -0.0095074667 -0.0079068793 -0.0031423845 -0.017473136 -516.06141 0 Loop time of 0.326905 on 1 procs for 324 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.06138541 -516.061414946 -516.061414946 Force two-norm initial, final = 0.109139 1.56516e-05 Force max component initial, final = 0.0630719 1.38063e-05 Final line search alpha, max atom move = 1 1.38063e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28325 | 0.28325 | 0.28325 | 0.0 | 86.65 Neigh | 0.0056996 | 0.0056996 | 0.0056996 | 0.0 | 1.74 Comm | 0.009409 | 0.009409 | 0.009409 | 0.0 | 2.88 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.11 Other | | 0.02815 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 81397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81397 -516.06854 -516.06854 -26.527049 75.234493 -80.437005 -74.378636 -516.06854 0 81400 -516.06854 -516.06854 7.1544065 -41.141718 68.324404 -5.7194663 -516.06854 0 81500 -516.06856 -516.06856 -2.4377403 -5.4592076 -0.46449564 -1.3895175 -516.06856 0 81600 -516.06856 -516.06856 -0.94304627 0.074999197 -1.1605081 -1.7436299 -516.06856 0 81700 -516.06856 -516.06856 0.059110447 -0.34690411 0.34728262 0.17695283 -516.06856 0 81800 -516.06856 -516.06856 0.014102689 0.019492099 0.03557339 -0.012757423 -516.06856 0 81801 -516.06856 -516.06856 -0.039988412 -0.028738862 -0.013582701 -0.077643672 -516.06856 0 Loop time of 0.402658 on 1 procs for 404 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.068536721 -516.06856347 -516.06856347 Force two-norm initial, final = 0.107944 6.65518e-05 Force max component initial, final = 0.0635553 6.13487e-05 Final line search alpha, max atom move = 1 6.13487e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35138 | 0.35138 | 0.35138 | 0.0 | 87.27 Neigh | 0.0048459 | 0.0048459 | 0.0048459 | 0.0 | 1.20 Comm | 0.011301 | 0.011301 | 0.011301 | 0.0 | 2.81 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.09 Other | | 0.03466 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 81801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81801 -516.0753 -516.0753 -24.025423 77.632008 -81.294196 -68.414081 -516.0753 0 81900 -516.07533 -516.07533 0.5340485 0.19479602 2.9326062 -1.5252567 -516.07533 0 82000 -516.07533 -516.07533 0.035113114 0.33161371 0.26920495 -0.49547932 -516.07533 0 82100 -516.07533 -516.07533 -0.047237536 -0.041898282 -0.043223339 -0.056590986 -516.07533 0 82103 -516.07533 -516.07533 -0.011315293 0.0064172353 0.0085960686 -0.048959184 -516.07533 0 Loop time of 0.306419 on 1 procs for 302 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 = -516.075303874 -516.075327582 -516.075327582 Force two-norm initial, final = 0.106599 5.2945e-05 Force max component initial, final = 0.0642315 3.86836e-05 Final line search alpha, max atom move = 1 3.86836e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26509 | 0.26509 | 0.26509 | 0.0 | 86.51 Neigh | 0.0060127 | 0.0060127 | 0.0060127 | 0.0 | 1.96 Comm | 0.0087268 | 0.0087268 | 0.0087268 | 0.0 | 2.85 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.08 Other | | 0.02628 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 82103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82103 -516.08164 -516.08164 -21.808337 79.923599 -82.424448 -62.92416 -516.08164 0 82200 -516.08166 -516.08166 -0.81050548 -0.98216539 0.83722635 -2.2865774 -516.08166 0 82300 -516.08166 -516.08166 -0.00045111286 -0.00043071677 -0.00081395894 -0.00010866287 -516.08166 0 82365 -516.08166 -516.08166 2.5544446e-05 0.00057022602 -0.00032569497 -0.00016789771 -516.08166 0 Loop time of 0.256718 on 1 procs for 262 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.081637516 -516.081659121 -516.081659121 Force two-norm initial, final = 0.105744 5.38393e-07 Force max component initial, final = 0.0651236 4.5051e-07 Final line search alpha, max atom move = 1 4.5051e-07 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22629 | 0.22629 | 0.22629 | 0.0 | 88.15 Neigh | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.32 Comm | 0.0070939 | 0.0070939 | 0.0070939 | 0.0 | 2.76 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.09 Other | | 0.02224 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 82365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82365 -516.08749 -516.08749 -19.007738 82.037611 -83.139765 -55.921061 -516.08749 0 82400 -516.08751 -516.08751 1.6683849 2.8604572 1.2482748 0.89642263 -516.08751 0 82500 -516.08751 -516.08751 0.90189739 1.1951544 0.34313488 1.1674029 -516.08751 0 82600 -516.08751 -516.08751 0.76589405 0.3966363 0.3539271 1.5471188 -516.08751 0 82700 -516.08751 -516.08751 0.56213766 0.8168773 0.43019472 0.43934095 -516.08751 0 82800 -516.08751 -516.08751 -0.021000817 -0.018476709 -0.02487296 -0.019652783 -516.08751 0 82900 -516.08751 -516.08751 -2.001673e-05 7.9210426e-05 5.733624e-05 -0.00019659686 -516.08751 0 83000 -516.08751 -516.08751 -6.8737008e-05 -5.8540155e-05 -4.9563985e-05 -9.8106884e-05 -516.08751 0 83084 -516.08751 -516.08751 -1.4802212e-07 -1.3393602e-06 -2.3466296e-06 3.2419234e-06 -516.08751 0 Loop time of 0.736006 on 1 procs for 719 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 = -516.087491189 -516.087509687 -516.087509687 Force two-norm initial, final = 0.104279 3.34453e-09 Force max component initial, final = 0.0656878 2.56143e-09 Final line search alpha, max atom move = 1 2.56143e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6462 | 0.6462 | 0.6462 | 0.0 | 87.80 Neigh | 0.0048521 | 0.0048521 | 0.0048521 | 0.0 | 0.66 Comm | 0.023498 | 0.023498 | 0.023498 | 0.0 | 3.19 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.10 Other | | 0.06061 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 83084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83084 -516.09281 -516.09281 -15.846788 83.981294 -83.56221 -47.959447 -516.09281 0 83100 -516.09283 -516.09283 -3.5193729 -6.7286337 -6.6041898 2.7747049 -516.09283 0 83200 -516.09283 -516.09283 -1.1710253 3.5653472 -6.0756114 -1.0028115 -516.09283 0 83300 -516.09283 -516.09283 0.0011488826 -0.0023969747 0.020164266 -0.014320644 -516.09283 0 83400 -516.09283 -516.09283 -6.1485467e-05 -9.7264457e-05 -3.2993503e-05 -5.4198441e-05 -516.09283 0 83442 -516.09283 -516.09283 8.7234095e-08 -1.922425e-05 1.0438815e-05 9.0471369e-06 -516.09283 0 Loop time of 0.349967 on 1 procs for 358 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.092814365 -516.092829696 -516.092829696 Force two-norm initial, final = 0.102605 3.00232e-08 Force max component initial, final = 0.0663518 1.51878e-08 Final line search alpha, max atom move = 1 1.51878e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30782 | 0.30782 | 0.30782 | 0.0 | 87.96 Neigh | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.46 Comm | 0.0096581 | 0.0096581 | 0.0096581 | 0.0 | 2.76 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.10 Other | | 0.03047 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 83442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83442 -516.09756 -516.09756 -12.375291 85.746815 -83.737445 -39.135243 -516.09756 0 83500 -516.09757 -516.09757 -0.48609169 1.3308921 -1.3436892 -1.4454779 -516.09757 0 83600 -516.09757 -516.09757 -1.1376727 -0.77917525 -1.2497455 -1.3840973 -516.09757 0 83700 -516.09757 -516.09757 0.038951619 -0.077887593 0.16033061 0.034411839 -516.09757 0 83800 -516.09757 -516.09757 -0.0012085727 0.040130872 -0.06784095 0.024084359 -516.09757 0 83900 -516.09757 -516.09757 6.9110304e-05 4.0361844e-05 9.6529228e-05 7.0439839e-05 -516.09757 0 84000 -516.09757 -516.09757 3.8770695e-08 4.3301934e-08 2.1844959e-08 5.1165192e-08 -516.09757 0 84007 -516.09757 -516.09757 -9.7468785e-10 -1.0047129e-08 -6.2121705e-09 1.3335236e-08 -516.09757 0 Loop time of 0.576284 on 1 procs for 565 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.097557503 -516.097569792 -516.097569792 Force two-norm initial, final = 0.100895 3.31504e-11 Force max component initial, final = 0.067746 1.05358e-11 Final line search alpha, max atom move = 1 1.05358e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51002 | 0.51002 | 0.51002 | 0.0 | 88.50 Neigh | 0.0024102 | 0.0024102 | 0.0024102 | 0.0 | 0.42 Comm | 0.015319 | 0.015319 | 0.015319 | 0.0 | 2.66 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.09 Other | | 0.04791 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84007 -516.10167 -516.10167 -8.7404921 87.319347 -83.779208 -29.761615 -516.10167 0 84100 -516.10168 -516.10168 -0.075329835 0.69012701 0.22174217 -1.1378587 -516.10168 0 84200 -516.10168 -516.10168 0.27692475 0.13305165 -0.053540974 0.75126357 -516.10168 0 84300 -516.10168 -516.10168 0.11847411 0.074158738 0.1111013 0.1701623 -516.10168 0 84400 -516.10168 -516.10168 -0.0012391592 -0.00020047134 -0.00472547 0.0012084637 -516.10168 0 84500 -516.10168 -516.10168 -1.3378323e-07 -1.832705e-06 7.8023976e-06 -6.3710423e-06 -516.10168 0 84600 -516.10168 -516.10168 -1.1481411e-08 -9.7463793e-09 -5.6962831e-08 3.2264979e-08 -516.10168 0 84638 -516.10168 -516.10168 -1.1143125e-08 -1.3961054e-08 -1.1075087e-08 -8.3932338e-09 -516.10168 0 Loop time of 0.670386 on 1 procs for 631 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.101672238 -516.101681797 -516.101681797 Force two-norm initial, final = 0.0994131 1.80529e-11 Force max component initial, final = 0.0689878 1.10295e-11 Final line search alpha, max atom move = 1 1.10295e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58543 | 0.58543 | 0.58543 | 0.0 | 87.33 Neigh | 0.0038025 | 0.0038025 | 0.0038025 | 0.0 | 0.57 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 2.83 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.10 Other | | 0.06141 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 84638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84638 -516.10511 -516.10511 -4.8582572 88.709964 -83.614412 -19.670324 -516.10511 0 84700 -516.10512 -516.10512 -0.53342293 -0.75803609 -0.38693928 -0.45529343 -516.10512 0 84738 -516.10512 -516.10512 0.0095960336 -0.0026013571 0.054769296 -0.023379838 -516.10512 0 Loop time of 0.112363 on 1 procs for 100 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.105111616 -516.1051188 -516.1051188 Force two-norm initial, final = 0.0982144 4.95895e-05 Force max component initial, final = 0.070086 4.32725e-05 Final line search alpha, max atom move = 1 4.32725e-05 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095509 | 0.095509 | 0.095509 | 0.0 | 85.00 Neigh | 0.0034223 | 0.0034223 | 0.0034223 | 0.0 | 3.05 Comm | 0.0032759 | 0.0032759 | 0.0032759 | 0.0 | 2.92 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.10 Other | | 0.01003 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 84738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84738 -516.10783 -516.10783 -0.78667049 89.892203 -83.228658 -9.0235569 -516.10783 0 84800 -516.10784 -516.10784 -0.1713971 -0.15386308 -0.23893433 -0.12139389 -516.10784 0 84864 -516.10784 -516.10784 0.0014524566 0.0013804968 -0.0065786237 0.0095554967 -516.10784 0 Loop time of 0.14066 on 1 procs for 126 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.107830352 -516.107835702 -516.107835702 Force two-norm initial, final = 0.0974492 2.14922e-05 Force max component initial, final = 0.0710198 7.54939e-06 Final line search alpha, max atom move = 1 7.54939e-06 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12253 | 0.12253 | 0.12253 | 0.0 | 87.11 Neigh | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.55 Comm | 0.003967 | 0.003967 | 0.003967 | 0.0 | 2.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.11 Other | | 0.01321 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 84864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84864 -516.10979 -516.10979 3.4253175 90.864513 -82.793781 2.2052209 -516.10979 0 84900 -516.10979 -516.10979 -0.047783242 -0.41361426 0.14689114 0.12337339 -516.10979 0 85000 -516.10979 -516.10979 0.00019026889 -0.0013212985 0.0014313666 0.00046073859 -516.10979 0 85100 -516.10979 -516.10979 1.2334816e-06 1.7074322e-06 5.6260713e-07 1.4304054e-06 -516.10979 0 85200 -516.10979 -516.10979 3.1541463e-08 4.5469536e-09 3.4205348e-08 5.5872087e-08 -516.10979 0 85214 -516.10979 -516.10979 -9.6332282e-09 -1.9782657e-08 -9.4690947e-09 3.5206692e-10 -516.10979 0 Loop time of 0.422556 on 1 procs for 350 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 = -516.109785682 -516.109789866 -516.109789866 Force two-norm initial, final = 0.0973425 2.00284e-11 Force max component initial, final = 0.0717879 1.56287e-11 Final line search alpha, max atom move = 1 1.56287e-11 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37655 | 0.37655 | 0.37655 | 0.0 | 89.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010586 | 0.010586 | 0.010586 | 0.0 | 2.51 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.09 Other | | 0.03495 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 85214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85214 -516.11094 -516.11094 6.1805812 90.61895 -82.444735 10.367528 -516.11094 0 85300 -516.11094 -516.11094 -0.13069288 -0.27106441 0.011148267 -0.1321625 -516.11094 0 85400 -516.11094 -516.11094 -0.01285374 -0.0074200548 -0.022926069 -0.0082150966 -516.11094 0 85410 -516.11094 -516.11094 -0.022611897 -0.038462469 -0.015737457 -0.013635765 -516.11094 0 Loop time of 0.392828 on 1 procs for 196 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.110937749 -516.110941382 -516.110941382 Force two-norm initial, final = 0.097222 3.93824e-05 Force max component initial, final = 0.071594 3.03863e-05 Final line search alpha, max atom move = 1 3.03863e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34512 | 0.34512 | 0.34512 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016118 | 0.016118 | 0.016118 | 0.0 | 4.10 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.05 Other | | 0.03134 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 85410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85410 -516.11128 -516.11128 -1.9350884 83.45544 -84.16284 -5.0978651 -516.11128 0 85500 -516.11128 -516.11128 -0.011733924 0.052379723 -0.003830488 -0.083751008 -516.11128 0 85600 -516.11128 -516.11128 -0.00069484495 0.00013211769 -0.0030883918 0.00087173926 -516.11128 0 85608 -516.11128 -516.11128 -0.0026846436 0.0012399701 -0.01066143 0.0013675288 -516.11128 0 Loop time of 0.198407 on 1 procs for 198 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.111275763 -516.111278649 -516.111278649 Force two-norm initial, final = 0.0937377 8.81727e-06 Force max component initial, final = 0.0664936 8.4235e-06 Final line search alpha, max atom move = 1 8.4235e-06 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17453 | 0.17453 | 0.17453 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005506 | 0.005506 | 0.005506 | 0.0 | 2.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.10 Other | | 0.01814 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:49 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.27393 -514.27393 7947.1703 -1003.3476 -1003.3476 25848.206 -514.27393 0 100 -515.54765 -515.54765 395.69319 272.76838 499.85549 414.45572 -515.54765 0 200 -515.55841 -515.55841 -53.862147 -68.777244 -177.57293 84.76373 -515.55841 0 300 -515.56011 -515.56011 -16.23484 64.419366 23.260538 -136.38442 -515.56011 0 400 -515.56021 -515.56021 0.63846366 -16.411917 0.12617248 18.201135 -515.56021 0 500 -515.56022 -515.56022 -2.1048718 -0.33476216 -4.7577045 -1.2221488 -515.56022 0 600 -515.99999 -515.99999 -430.44937 -190.38494 757.70228 -1858.6654 -515.99999 0 700 -516.0857 -516.0857 52.423429 1221.0939 -1047.2587 -16.564918 -516.0857 0 800 -516.11653 -516.11653 535.58148 857.96394 542.74961 206.03089 -516.11653 0 900 -516.1359 -516.1359 -127.96149 -12.3878 15.348761 -386.84542 -516.1359 0 1000 -516.14916 -516.14916 -45.24358 47.951847 -91.693396 -91.989191 -516.14916 0 1100 -516.1512 -516.1512 170.35866 -9.0474535 497.6763 22.44713 -516.1512 0 1200 -516.15591 -516.15591 -49.814352 79.852758 10.035231 -239.33105 -516.15591 0 1300 -516.1567 -516.1567 -9.0458627 59.673377 -54.813509 -31.997456 -516.1567 0 1400 -516.15706 -516.15706 7.9284246 11.152932 12.739138 -0.10679574 -516.15706 0 1500 -516.15723 -516.15723 -6.4142835 -1.4348011 -1.5763551 -16.231694 -516.15723 0 1600 -516.15732 -516.15732 -3.0406947 -4.1136419 8.4861113 -13.494554 -516.15732 0 1700 -516.15735 -516.15735 -2.3822 -5.9435352 -2.9800494 1.7769846 -516.15735 0 1800 -516.15737 -516.15737 1.4425556 -0.39085946 12.285459 -7.5669329 -516.15737 0 1900 -516.15741 -516.15741 2.2166333 3.7958643 3.1732102 -0.31917461 -516.15741 0 2000 -516.15742 -516.15742 1.5820606 3.3511548 0.43058156 0.96444546 -516.15742 0 2100 -516.15742 -516.15742 0.64142406 1.1289215 -0.03164089 0.82699152 -516.15742 0 2200 -516.15742 -516.15742 0.077336617 0.59804206 0.04951895 -0.41555116 -516.15742 0 2300 -516.15742 -516.15742 0.11461285 0.051232175 0.061604559 0.23100181 -516.15742 0 2400 -516.15742 -516.15742 0.075369756 0.10481964 0.14992242 -0.028632799 -516.15742 0 2500 -516.15742 -516.15742 0.046180235 -0.29766107 0.33570845 0.10049332 -516.15742 0 2589 -516.15742 -516.15742 0.11704032 0.022370834 0.12759463 0.20115549 -516.15742 0 Loop time of 2.91633 on 1 procs for 2589 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.273932251 -516.157415777 -516.157415777 Force two-norm initial, final = 22.7611 0.000198049 Force max component initial, final = 20.4055 0.000158781 Final line search alpha, max atom move = 1 0.000158781 Iterations, force evaluations = 2589 5180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1413 | 2.1413 | 2.1413 | 0.0 | 73.42 Neigh | 0.44487 | 0.44487 | 0.44487 | 0.0 | 15.25 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 3.58 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2252 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 1001 Dangerous builds = 562 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2589 -514.39841 -514.39841 7165.6384 3792.1136 -5565.226 23270.028 -514.39841 0 2600 -515.32949 -515.32949 -7227.0826 -7901.1684 -8513.625 -5266.4544 -515.32949 0 2700 -515.47973 -515.47973 -168.05508 475.39272 -819.6727 -159.88526 -515.47973 0 2800 -515.49399 -515.49399 98.256011 7.9019526 488.59531 -201.72923 -515.49399 0 2900 -515.96234 -515.96234 -149.68908 -273.86045 77.426107 -252.6329 -515.96234 0 3000 -516.10335 -516.10335 -103.41298 -208.40576 -505.51078 403.67759 -516.10335 0 3100 -516.14696 -516.14696 252.56805 540.74471 -201.77854 418.73797 -516.14696 0 3200 -516.16631 -516.16631 -60.000561 -89.337117 -139.34001 48.675445 -516.16631 0 3300 -516.17455 -516.17455 30.674364 11.879057 42.400507 37.743527 -516.17455 0 3400 -516.18058 -516.18058 22.752435 17.444208 28.307561 22.505536 -516.18058 0 3500 -516.19014 -516.19014 -63.504562 -130.63159 -63.431146 3.5490481 -516.19014 0 3600 -516.19063 -516.19063 2.3802133 11.655418 -13.217082 8.7023035 -516.19063 0 3700 -516.19063 -516.19063 5.5411267 7.0436531 4.496271 5.083456 -516.19063 0 3800 -516.19064 -516.19064 3.9577028 2.021556 1.304775 8.5467773 -516.19064 0 3900 -516.19064 -516.19064 -0.4369434 -1.2705806 0.13089874 -0.17114836 -516.19064 0 4000 -516.19064 -516.19064 -0.71560502 0.049730797 -0.51000338 -1.6865425 -516.19064 0 4100 -516.19064 -516.19064 0.069621359 -0.52400691 0.24083489 0.4920361 -516.19064 0 4200 -516.19064 -516.19064 -0.1056022 -0.16437156 -0.12655374 -0.025881314 -516.19064 0 4300 -516.19064 -516.19064 -0.0582446 -0.17542584 -0.011124244 0.011816287 -516.19064 0 4400 -516.19064 -516.19064 0.0012106387 -0.0016089659 0.0033112474 0.0019296347 -516.19064 0 4476 -516.19064 -516.19064 -0.00075328576 -0.0051738836 -0.0079699714 0.010883998 -516.19064 0 Loop time of 2.09102 on 1 procs for 1887 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.398405998 -516.190642118 -516.190642118 Force two-norm initial, final = 21.1215 1.14839e-05 Force max component initial, final = 18.3764 8.5953e-06 Final line search alpha, max atom move = 1 8.5953e-06 Iterations, force evaluations = 1887 3773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5777 | 1.5777 | 1.5777 | 0.0 | 75.45 Neigh | 0.28118 | 0.28118 | 0.28118 | 0.0 | 13.45 Comm | 0.071497 | 0.071497 | 0.071497 | 0.0 | 3.42 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1603 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 638 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4476 -515.82514 -515.82514 2068.9361 -2236.7658 3347.0769 5096.4973 -515.82514 0 4500 -515.88414 -515.88414 -479.76036 112.09727 -1057.6364 -493.74191 -515.88414 0 4600 -515.88935 -515.88935 52.483692 64.409859 23.260003 69.781216 -515.88935 0 4700 -515.88953 -515.88953 -1.6301218 -7.984427 1.4421135 1.6519481 -515.88953 0 4800 -515.88954 -515.88954 0.039609713 0.077336492 0.045697379 -0.0042047315 -515.88954 0 4900 -515.88954 -515.88954 0.069370655 -0.051297217 -0.0062071829 0.26561636 -515.88954 0 5000 -515.88954 -515.88954 0.0011172271 0.0012388158 0.0021864956 -7.3630178e-05 -515.88954 0 5100 -515.88954 -515.88954 -0.0031937337 -0.0035970547 -0.0023719509 -0.0036121954 -515.88954 0 5173 -515.88954 -515.88954 -0.00023182803 -0.0007469463 -9.6436395e-05 0.00014789861 -515.88954 0 Loop time of 0.727365 on 1 procs for 697 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.825142104 -515.889538232 -515.889538232 Force two-norm initial, final = 5.28828 6.13315e-07 Force max component initial, final = 4.02441 5.91082e-07 Final line search alpha, max atom move = 1 5.91082e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60135 | 0.60135 | 0.60135 | 0.0 | 82.67 Neigh | 0.044103 | 0.044103 | 0.044103 | 0.0 | 6.06 Comm | 0.021859 | 0.021859 | 0.021859 | 0.0 | 3.01 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.09 Other | | 0.05926 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5173 -515.88949 -515.88949 2.7275637 3.5547723 -1.2771682 5.9050869 -515.88949 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 5173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5173 -515.88949 -515.88949 2.7275637 3.5547723 -1.2771682 5.9050869 -515.88949 0 5200 -515.88949 -515.88949 0.53643347 0.23386386 0.43064173 0.94479481 -515.88949 0 5300 -515.88949 -515.88949 -0.0042635227 0.00073007243 0.0089724379 -0.022493078 -515.88949 0 5400 -515.88949 -515.88949 0.00010108572 8.6826078e-05 0.00011614896 0.00010028213 -515.88949 0 5500 -515.88949 -515.88949 -2.8222389e-05 -5.0320898e-05 -4.8417932e-05 1.4071662e-05 -515.88949 0 5600 -515.88949 -515.88949 -7.0875181e-09 -2.3454746e-08 -2.4068828e-09 4.5990744e-09 -515.88949 0 5633 -515.88949 -515.88949 3.8511724e-09 1.0722341e-08 -7.86276e-09 8.693936e-09 -515.88949 0 Loop time of 0.47143 on 1 procs for 460 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889485318 -515.889485378 -515.889485378 Force two-norm initial, final = 0.00565852 1.39905e-11 Force max component initial, final = 0.00466801 8.47608e-12 Final line search alpha, max atom move = 1 8.47608e-12 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41646 | 0.41646 | 0.41646 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012761 | 0.012761 | 0.012761 | 0.0 | 2.71 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.11 Other | | 0.0416 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5633 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5633 -515.88951 -515.88951 2.3547603 4.2161164 -1.8517728 4.6999373 -515.88951 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 5633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5633 -515.88951 -515.88951 2.3547603 4.2161164 -1.8517728 4.6999373 -515.88951 0 5700 -515.88951 -515.88951 0.0081942368 0.0043700805 0.0047030327 0.015509597 -515.88951 0 5800 -515.88951 -515.88951 0.011069146 0.010121767 0.013503312 0.0095823593 -515.88951 0 5830 -515.88951 -515.88951 0.0022399617 -0.00055215097 0.0039832634 0.0032887727 -515.88951 0 Loop time of 0.184732 on 1 procs for 197 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889514225 -515.889514291 -515.889514291 Force two-norm initial, final = 0.00539145 4.19156e-06 Force max component initial, final = 0.00371534 3.14881e-06 Final line search alpha, max atom move = 1 3.14881e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16398 | 0.16398 | 0.16398 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048957 | 0.0048957 | 0.0048957 | 0.0 | 2.65 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.09 Other | | 0.01565 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5830 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5830 -515.88949 -515.88949 -1.128161 -2.1906451 1.0016668 -2.1955047 -515.88949 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 5830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5830 -515.88949 -515.88949 -1.128161 -2.1906451 1.0016668 -2.1955047 -515.88949 0 5896 -515.88949 -515.88949 0.0051086375 0.0037698596 0.010627447 0.00092860626 -515.88949 0 Loop time of 0.0662591 on 1 procs for 66 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889489612 -515.88948963 -515.88948963 Force two-norm initial, final = 0.00268232 9.95335e-06 Force max component initial, final = 0.00173556 8.40107e-06 Final line search alpha, max atom move = 1 8.40107e-06 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058613 | 0.058613 | 0.058613 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.08 Other | | 0.005812 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5896 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5896 -515.88949 -515.88949 -1.2195762 -2.0227559 0.86475112 -2.5007237 -515.88949 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 5896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5896 -515.88949 -515.88949 -1.2195762 -2.0227559 0.86475112 -2.5007237 -515.88949 0 5900 -515.88949 -515.88949 -2.1316525 -1.3535736 -2.3956412 -2.6457427 -515.88949 0 6000 -515.88949 -515.88949 -0.00017728918 -0.0007869438 0.00028309977 -2.8023505e-05 -515.88949 0 6100 -515.88949 -515.88949 -6.5895496e-06 -1.6730682e-05 1.2820946e-06 -4.3200612e-06 -515.88949 0 6200 -515.88949 -515.88949 1.2767174e-07 4.3845048e-07 8.5659333e-08 -1.4109461e-07 -515.88949 0 6270 -515.88949 -515.88949 2.130064e-09 3.4911396e-10 2.4296874e-09 3.6113907e-09 -515.88949 0 Loop time of 0.37758 on 1 procs for 374 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889485362 -515.889485378 -515.889485378 Force two-norm initial, final = 0.00271785 5.68139e-12 Force max component initial, final = 0.00197684 2.85483e-12 Final line search alpha, max atom move = 1 2.85483e-12 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33338 | 0.33338 | 0.33338 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010186 | 0.010186 | 0.010186 | 0.0 | 2.70 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.10 Other | | 0.03356 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6270 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6270 -515.8895 -515.8895 -1.315387 -1.8576407 0.71001313 -2.7985334 -515.8895 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6270 -515.8895 -515.8895 -1.315387 -1.8576407 0.71001313 -2.7985334 -515.8895 0 6300 -515.8895 -515.8895 0.2089136 0.12249382 0.32696847 0.1772785 -515.8895 0 6400 -515.8895 -515.8895 0.0014233287 0.0013906777 0.0015907008 0.0012886078 -515.8895 0 6483 -515.8895 -515.8895 -4.554124e-07 2.6257945e-07 -1.0802585e-06 -5.4855817e-07 -515.8895 0 Loop time of 0.199729 on 1 procs for 213 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889501554 -515.889501569 -515.889501569 Force two-norm initial, final = 0.00278074 3.1878e-09 Force max component initial, final = 0.00221226 8.53951e-10 Final line search alpha, max atom move = 1 8.53951e-10 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17715 | 0.17715 | 0.17715 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053375 | 0.0053375 | 0.0053375 | 0.0 | 2.67 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.11 Other | | 0.01699 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6483 -515.88949 -515.88949 0.66811999 0.90637238 -0.33722829 1.4352159 -515.88949 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6483 -515.88949 -515.88949 0.66811999 0.90637238 -0.33722829 1.4352159 -515.88949 0 6500 -515.88949 -515.88949 -0.0028092257 -0.018993869 0.0087277095 0.0018384829 -515.88949 0 6538 -515.88949 -515.88949 1.6848837e-05 0.00019484588 0.00028481519 -0.00042911456 -515.88949 0 Loop time of 0.053097 on 1 procs for 55 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889490912 -515.889490916 -515.889490916 Force two-norm initial, final = 0.00139952 3.24147e-06 Force max component initial, final = 0.00113455 1.03182e-06 Final line search alpha, max atom move = 1 1.03182e-06 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047153 | 0.047153 | 0.047153 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 2.68 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.09 Other | | 0.004457 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6538 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6538 -515.88949 -515.88949 0.64716632 0.95136587 -0.37252659 1.3626597 -515.88949 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6538 -515.88949 -515.88949 0.64716632 0.95136587 -0.37252659 1.3626597 -515.88949 0 6600 -515.88949 -515.88949 0.0010955637 0.0008081122 0.0012091797 0.0012693991 -515.88949 0 6624 -515.88949 -515.88949 -0.0095108728 0.0043126723 -0.009146797 -0.023698494 -515.88949 0 Loop time of 0.0817869 on 1 procs for 86 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889485374 -515.889485378 -515.889485378 Force two-norm initial, final = 0.00138167 2.04365e-05 Force max component initial, final = 0.00107719 1.87338e-05 Final line search alpha, max atom move = 1 1.87338e-05 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072651 | 0.072651 | 0.072651 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021999 | 0.0021999 | 0.0021999 | 0.0 | 2.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.11 Other | | 0.006832 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6624 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6624 -515.88948 -515.88948 0.61538417 0.9983915 -0.4182297 1.2659907 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6624 -515.88948 -515.88948 0.61538417 0.9983915 -0.4182297 1.2659907 -515.88948 0 6700 -515.88948 -515.88948 1.2530366e-05 0.00023717255 -0.00023645555 3.6874096e-05 -515.88948 0 6800 -515.88948 -515.88948 -1.2993582e-07 -1.6737703e-07 -8.9309925e-07 6.7066882e-07 -515.88948 0 6899 -515.88948 -515.88948 -1.4511759e-08 -2.098096e-08 -3.2741221e-08 1.0186904e-08 -515.88948 0 Loop time of 0.248637 on 1 procs for 275 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484947 -515.889484951 -515.889484951 Force two-norm initial, final = 0.00135691 3.60599e-11 Force max component initial, final = 0.00100077 2.58822e-11 Final line search alpha, max atom move = 1 2.58822e-11 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2215 | 0.2215 | 0.2215 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064504 | 0.0064504 | 0.0064504 | 0.0 | 2.59 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.09 Other | | 0.02039 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6899 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6899 -515.88949 -515.88949 0.59969551 1.0323314 -0.44504218 1.2117973 -515.88949 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6899 -515.88949 -515.88949 0.59969551 1.0323314 -0.44504218 1.2117973 -515.88949 0 6900 -515.88949 -515.88949 -0.41820665 -0.21128082 -0.7723284 -0.27101073 -515.88949 0 6972 -515.88949 -515.88949 7.9979278e-05 -8.1477336e-05 0.0012736282 -0.00095221306 -515.88949 0 Loop time of 0.074213 on 1 procs for 73 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889489626 -515.88948963 -515.88948963 Force two-norm initial, final = 0.00135169 1.91848e-06 Force max component initial, final = 0.000957935 1.00681e-06 Final line search alpha, max atom move = 1 1.00681e-06 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065327 | 0.065327 | 0.065327 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020723 | 0.0020723 | 0.0020723 | 0.0 | 2.79 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.10 Other | | 0.006726 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6972 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6972 -515.88949 -515.88949 -0.29606734 -0.52025958 0.22833249 -0.59627493 -515.88949 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6972 -515.88949 -515.88949 -0.29606734 -0.52025958 0.22833249 -0.59627493 -515.88949 0 7000 -515.88949 -515.88949 0.0013336271 0.011145816 -0.001326802 -0.0058181329 -515.88949 0 7065 -515.88949 -515.88949 -1.4654917e-05 -0.00024299103 -9.5540686e-05 0.00029456697 -515.88949 0 Loop time of 0.0862119 on 1 procs for 93 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 = -515.889486651 -515.889486652 -515.889486652 Force two-norm initial, final = 0.000674337 3.14279e-07 Force max component initial, final = 0.00047136 2.32858e-07 Final line search alpha, max atom move = 1 2.32858e-07 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076511 | 0.076511 | 0.076511 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023046 | 0.0023046 | 0.0023046 | 0.0 | 2.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.11 Other | | 0.007279 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7065 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7065 -515.88948 -515.88948 -0.30358025 -0.51242027 0.21788793 -0.61620839 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7065 -515.88948 -515.88948 -0.30358025 -0.51242027 0.21788793 -0.61620839 -515.88948 0 7100 -515.88948 -515.88948 -0.0013157333 0.00033732134 0.015890974 -0.020175495 -515.88948 0 7105 -515.88948 -515.88948 3.0690358e-05 -0.00019118641 0.0010296727 -0.00074641522 -515.88948 0 Loop time of 0.0384669 on 1 procs for 40 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 = -515.88948495 -515.889484951 -515.889484951 Force two-norm initial, final = 0.000678315 3.98338e-06 Force max component initial, final = 0.000487118 1.55539e-06 Final line search alpha, max atom move = 1 1.55539e-06 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034201 | 0.034201 | 0.034201 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 2.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.00319 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7105 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7105 -515.88948 -515.88948 -0.30968733 -0.50262037 0.21005286 -0.63649448 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7105 -515.88948 -515.88948 -0.30968733 -0.50262037 0.21005286 -0.63649448 -515.88948 0 7177 -515.88948 -515.88948 0.0027921238 0.0023203018 0.006686626 -0.00063055629 -515.88948 0 Loop time of 0.069036 on 1 procs for 72 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484525 -515.889484526 -515.889484526 Force two-norm initial, final = 0.000682714 5.70222e-06 Force max component initial, final = 0.000503154 5.28583e-06 Final line search alpha, max atom move = 1 5.28583e-06 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061262 | 0.061262 | 0.061262 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001853 | 0.001853 | 0.001853 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.10 Other | | 0.005856 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7177 -515.88949 -515.88949 -0.31241409 -0.48935912 0.20674315 -0.65462631 -515.88949 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7177 -515.88949 -515.88949 -0.31241409 -0.48935912 0.20674315 -0.65462631 -515.88949 0 7200 -515.88949 -515.88949 0.0058712685 0.0031556298 0.0062552434 0.0082029324 -515.88949 0 7300 -515.88949 -515.88949 2.2390082e-05 -3.6708311e-05 4.0179449e-05 6.3699107e-05 -515.88949 0 7400 -515.88949 -515.88949 4.8302444e-09 1.190244e-09 5.9635133e-09 7.3369758e-09 -515.88949 0 7437 -515.88949 -515.88949 -4.1795364e-10 5.8497271e-10 -9.9715496e-09 8.132716e-09 -515.88949 0 Loop time of 0.243548 on 1 procs for 260 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889485377 -515.889485378 -515.889485378 Force two-norm initial, final = 0.000685804 1.30268e-11 Force max component initial, final = 0.000517487 7.88258e-12 Final line search alpha, max atom move = 1 7.88258e-12 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21612 | 0.21612 | 0.21612 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065305 | 0.0065305 | 0.0065305 | 0.0 | 2.68 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.10 Other | | 0.0206 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7437 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7437 -515.88948 -515.88948 0.15832645 0.244549 -0.098897423 0.32932776 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7437 -515.88948 -515.88948 0.15832645 0.244549 -0.098897423 0.32932776 -515.88948 0 7500 -515.88948 -515.88948 0.00088076203 0.0023459599 0.0025695099 -0.0022731836 -515.88948 0 7600 -515.88948 -515.88948 -5.7789529e-08 -5.2202671e-07 -4.9341914e-07 8.4207726e-07 -515.88948 0 7678 -515.88948 -515.88948 1.2826608e-08 -2.8780339e-09 -8.4444973e-09 4.9802356e-08 -515.88948 0 Loop time of 0.23408 on 1 procs for 241 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484792 -515.889484792 -515.889484792 Force two-norm initial, final = 0.00034309 4.4896e-11 Force max component initial, final = 0.000260336 3.93691e-11 Final line search alpha, max atom move = 1 3.93691e-11 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20731 | 0.20731 | 0.20731 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062983 | 0.0062983 | 0.0062983 | 0.0 | 2.69 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.09 Other | | 0.02022 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7678 -515.88948 -515.88948 0.15687257 0.24712341 -0.10116002 0.32465432 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7678 -515.88948 -515.88948 0.15687257 0.24712341 -0.10116002 0.32465432 -515.88948 0 7700 -515.88948 -515.88948 0.00043425217 -0.0063609339 0.0087909943 -0.0011273039 -515.88948 0 7800 -515.88948 -515.88948 4.3331998e-06 1.7381148e-05 -1.5650905e-05 1.1269356e-05 -515.88948 0 7900 -515.88948 -515.88948 3.2267971e-09 1.0867166e-09 1.5546907e-08 -6.9532323e-09 -515.88948 0 7919 -515.88948 -515.88948 3.653859e-08 -1.037002e-07 8.4194624e-08 1.2912135e-07 -515.88948 0 Loop time of 0.238644 on 1 procs for 241 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484525 -515.889484526 -515.889484526 Force two-norm initial, final = 0.000342125 1.47504e-10 Force max component initial, final = 0.000256642 1.02071e-10 Final line search alpha, max atom move = 1 1.02071e-10 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21136 | 0.21136 | 0.21136 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063837 | 0.0063837 | 0.0063837 | 0.0 | 2.67 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.10 Other | | 0.0206 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7919 -515.88948 -515.88948 0.15552337 0.24983959 -0.1033913 0.32012181 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7919 -515.88948 -515.88948 0.15552337 0.24983959 -0.1033913 0.32012181 -515.88948 0 8000 -515.88948 -515.88948 0.0013304506 0.0024829641 -1.4000606e-05 0.0015223882 -515.88948 0 8100 -515.88948 -515.88948 -1.7782027e-06 -4.1956272e-06 4.3971227e-07 -1.5786931e-06 -515.88948 0 8157 -515.88948 -515.88948 -1.2172946e-09 7.9714223e-10 2.8778973e-09 -7.3269233e-09 -515.88948 0 Loop time of 0.227454 on 1 procs for 238 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484578 -515.889484578 -515.889484578 Force two-norm initial, final = 0.000341359 1.41136e-11 Force max component initial, final = 0.000253059 5.79199e-12 Final line search alpha, max atom move = 1 5.79199e-12 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20184 | 0.20184 | 0.20184 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060918 | 0.0060918 | 0.0060918 | 0.0 | 2.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.10 Other | | 0.01927 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8157 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8157 -515.88948 -515.88948 -0.077592929 -0.12525944 0.051975748 -0.1594951 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8157 -515.88948 -515.88948 -0.077592929 -0.12525944 0.051975748 -0.1594951 -515.88948 0 8200 -515.88948 -515.88948 0.00076608887 0.0017444738 -0.00024715948 0.00080095227 -515.88948 0 8215 -515.88948 -515.88948 -3.9845515e-06 6.9475579e-05 -7.4112724e-05 -7.3165092e-06 -515.88948 0 Loop time of 0.0599458 on 1 procs for 58 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484512 -515.889484512 -515.889484512 Force two-norm initial, final = 0.000170589 1.89464e-07 Force max component initial, final = 0.000126082 5.85867e-08 Final line search alpha, max atom move = 1 5.85867e-08 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052962 | 0.052962 | 0.052962 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 2.64 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.10 Other | | 0.005322 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8215 -515.88948 -515.88948 -0.077936184 -0.12451268 0.051341366 -0.16063724 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8215 -515.88948 -515.88948 -0.077936184 -0.12451268 0.051341366 -0.16063724 -515.88948 0 8300 -515.88948 -515.88948 1.7257789e-05 0.00056035 -0.00064503653 0.0001364599 -515.88948 0 8400 -515.88948 -515.88948 4.8219596e-07 6.6541195e-07 5.2036733e-07 2.6080859e-07 -515.88948 0 8424 -515.88948 -515.88948 2.0482197e-09 2.6574702e-09 1.528719e-09 1.9584699e-09 -515.88948 0 Loop time of 0.218829 on 1 procs for 209 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 = -515.889484525 -515.889484526 -515.889484526 Force two-norm initial, final = 0.000170733 2.30808e-11 Force max component initial, final = 0.000126985 5.2041e-12 Final line search alpha, max atom move = 1 5.2041e-12 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19671 | 0.19671 | 0.19671 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053015 | 0.0053015 | 0.0053015 | 0.0 | 2.42 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.09 Other | | 0.01658 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8424 -515.88948 -515.88948 0.039008285 0.06220618 -0.025637726 0.080456401 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8424 -515.88948 -515.88948 0.039008285 0.06220618 -0.025637726 0.080456401 -515.88948 0 8500 -515.88948 -515.88948 3.3201135e-06 -0.0001449951 0.00017202367 -1.706823e-05 -515.88948 0 8512 -515.88948 -515.88948 2.5200161e-07 -8.158678e-07 -4.6755632e-07 2.039429e-06 -515.88948 0 Loop time of 0.103984 on 1 procs for 88 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 = -515.889484509 -515.889484509 -515.889484509 Force two-norm initial, final = 8.54105e-05 9.01277e-09 Force max component initial, final = 6.36014e-05 2.35075e-09 Final line search alpha, max atom move = 1 2.35075e-09 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095832 | 0.095832 | 0.095832 | 0.0 | 92.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 1.91 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.07 Other | | 0.006072 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8512 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8512 -515.88948 -515.88948 0.038923717 0.062374687 -0.025778262 0.080174726 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8512 -515.88948 -515.88948 0.038923717 0.062374687 -0.025778262 0.080174726 -515.88948 0 8600 -515.88948 -515.88948 -2.6736417e-05 -5.1345286e-05 1.2833086e-05 -4.169705e-05 -515.88948 0 8700 -515.88948 -515.88948 -8.6988109e-09 4.379794e-08 6.8601262e-09 -7.6754499e-08 -515.88948 0 8711 -515.88948 -515.88948 9.0907301e-08 8.1054415e-08 1.106475e-07 8.1019986e-08 -515.88948 0 Loop time of 0.200522 on 1 procs for 199 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889484512 -515.889484512 -515.889484512 Force two-norm initial, final = 8.5364e-05 1.26201e-10 Force max component initial, final = 6.33787e-05 8.74677e-11 Final line search alpha, max atom move = 1 8.74677e-11 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17883 | 0.17883 | 0.17883 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050983 | 0.0050983 | 0.0050983 | 0.0 | 2.54 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.08 Other | | 0.01637 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8711 -515.88948 -515.88948 -0.019451095 -0.031208895 0.012906511 -0.040050902 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8711 -515.88948 -515.88948 -0.019451095 -0.031208895 0.012906511 -0.040050902 -515.88948 0 8725 -515.88948 -515.88948 2.0740864e-05 -0.0047599528 0.00038661067 0.0044355648 -515.88948 0 Loop time of 0.012485 on 1 procs for 14 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 = -515.889484508 -515.889484508 -515.889484508 Force two-norm initial, final = 4.26758e-05 5.22645e-06 Force max component initial, final = 3.16605e-05 3.76278e-06 Final line search alpha, max atom move = 1 3.76278e-06 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011168 | 0.011168 | 0.011168 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.08 Other | | 0.0009921 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8725 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8725 -515.88948 -515.88948 -0.019451656 -0.035926598 0.013257991 -0.035686359 -515.88948 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8725 -515.88948 -515.88948 -0.019451656 -0.035926598 0.013257991 -0.035686359 -515.88948 0 8800 -515.88948 -515.88948 -0.00011465219 -0.00011575826 -0.0001133787 -0.00011481961 -515.88948 0 8900 -515.88948 -515.88948 -3.580387e-07 -3.9483432e-07 -4.013477e-07 -2.7793408e-07 -515.88948 0 8906 -515.88948 -515.88948 -1.5350515e-08 -1.700533e-07 6.3151321e-09 1.1768662e-07 -515.88948 0 Loop time of 0.215751 on 1 procs for 181 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 = -515.889484509 -515.889484509 -515.889484509 Force two-norm initial, final = 4.26539e-05 1.67431e-10 Force max component initial, final = 2.84002e-05 1.34428e-10 Final line search alpha, max atom move = 1 1.34428e-10 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17533 | 0.17533 | 0.17533 | 0.0 | 81.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 7.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.08 Other | | 0.02452 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:09 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.27393 -514.27393 7947.1703 -1003.3476 -1003.3476 25848.206 -514.27393 0 100 -515.54765 -515.54765 395.69319 272.76838 499.85549 414.45572 -515.54765 0 200 -515.55841 -515.55841 -53.862147 -68.777244 -177.57293 84.76373 -515.55841 0 300 -515.56011 -515.56011 -16.23484 64.419366 23.260538 -136.38442 -515.56011 0 400 -515.56021 -515.56021 0.63846366 -16.411917 0.12617248 18.201135 -515.56021 0 500 -515.56022 -515.56022 -2.1048718 -0.33476216 -4.7577045 -1.2221488 -515.56022 0 600 -515.99999 -515.99999 -430.44937 -190.38494 757.70228 -1858.6654 -515.99999 0 700 -516.0857 -516.0857 52.423429 1221.0939 -1047.2587 -16.564918 -516.0857 0 800 -516.11653 -516.11653 535.58148 857.96394 542.74961 206.03089 -516.11653 0 900 -516.1359 -516.1359 -127.96149 -12.3878 15.348761 -386.84542 -516.1359 0 1000 -516.14916 -516.14916 -45.24358 47.951847 -91.693396 -91.989191 -516.14916 0 1100 -516.1512 -516.1512 170.35866 -9.0474535 497.6763 22.44713 -516.1512 0 1200 -516.15591 -516.15591 -49.814352 79.852758 10.035231 -239.33105 -516.15591 0 1300 -516.1567 -516.1567 -9.0458627 59.673377 -54.813509 -31.997456 -516.1567 0 1400 -516.15706 -516.15706 7.9284246 11.152932 12.739138 -0.10679574 -516.15706 0 1500 -516.15723 -516.15723 -6.4142835 -1.4348011 -1.5763551 -16.231694 -516.15723 0 1600 -516.15732 -516.15732 -3.0406947 -4.1136419 8.4861113 -13.494554 -516.15732 0 1700 -516.15735 -516.15735 -2.3822 -5.9435352 -2.9800494 1.7769846 -516.15735 0 1800 -516.15737 -516.15737 1.4425556 -0.39085946 12.285459 -7.5669329 -516.15737 0 1900 -516.15741 -516.15741 2.2166333 3.7958643 3.1732102 -0.31917461 -516.15741 0 2000 -516.15742 -516.15742 1.5820606 3.3511548 0.43058156 0.96444546 -516.15742 0 2100 -516.15742 -516.15742 0.64142406 1.1289215 -0.03164089 0.82699152 -516.15742 0 2200 -516.15742 -516.15742 0.077336617 0.59804206 0.04951895 -0.41555116 -516.15742 0 2300 -516.15742 -516.15742 0.11461285 0.051232175 0.061604559 0.23100181 -516.15742 0 2400 -516.15742 -516.15742 0.075369756 0.10481964 0.14992242 -0.028632799 -516.15742 0 2500 -516.15742 -516.15742 0.046180235 -0.29766107 0.33570845 0.10049332 -516.15742 0 2589 -516.15742 -516.15742 0.11704032 0.022370834 0.12759463 0.20115549 -516.15742 0 Loop time of 3.51393 on 1 procs for 2589 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 = -514.273932251 -516.157415777 -516.157415777 Force two-norm initial, final = 22.7611 0.000198049 Force max component initial, final = 20.4055 0.000158781 Final line search alpha, max atom move = 1 0.000158781 Iterations, force evaluations = 2589 5180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.575 | 2.575 | 2.575 | 0.0 | 73.28 Neigh | 0.51611 | 0.51611 | 0.51611 | 0.0 | 14.69 Comm | 0.14456 | 0.14456 | 0.14456 | 0.0 | 4.11 Output | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2775 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 1001 Dangerous builds = 562 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2589 -514.39841 -514.39841 7165.6384 3792.1136 -5565.226 23270.028 -514.39841 0 2600 -515.32949 -515.32949 -7227.0826 -7901.1684 -8513.625 -5266.4544 -515.32949 0 2700 -515.47973 -515.47973 -168.05508 475.39272 -819.6727 -159.88526 -515.47973 0 2800 -515.49399 -515.49399 98.256011 7.9019526 488.59531 -201.72923 -515.49399 0 2900 -515.96234 -515.96234 -149.68908 -273.86045 77.426107 -252.6329 -515.96234 0 3000 -516.10335 -516.10335 -103.41298 -208.40576 -505.51078 403.67759 -516.10335 0 3100 -516.14696 -516.14696 252.56805 540.74471 -201.77854 418.73797 -516.14696 0 3200 -516.16631 -516.16631 -60.000561 -89.337117 -139.34001 48.675445 -516.16631 0 3300 -516.17455 -516.17455 30.674364 11.879057 42.400507 37.743527 -516.17455 0 3400 -516.18058 -516.18058 22.752435 17.444208 28.307561 22.505536 -516.18058 0 3500 -516.19014 -516.19014 -63.504562 -130.63159 -63.431146 3.5490481 -516.19014 0 3600 -516.19063 -516.19063 2.3802133 11.655418 -13.217082 8.7023035 -516.19063 0 3700 -516.19063 -516.19063 5.5411267 7.0436531 4.496271 5.083456 -516.19063 0 3800 -516.19064 -516.19064 3.9577028 2.021556 1.304775 8.5467773 -516.19064 0 3900 -516.19064 -516.19064 -0.4369434 -1.2705806 0.13089874 -0.17114836 -516.19064 0 4000 -516.19064 -516.19064 -0.71560502 0.049730797 -0.51000338 -1.6865425 -516.19064 0 4100 -516.19064 -516.19064 0.069621359 -0.52400691 0.24083489 0.4920361 -516.19064 0 4200 -516.19064 -516.19064 -0.1056022 -0.16437156 -0.12655374 -0.025881314 -516.19064 0 4300 -516.19064 -516.19064 -0.0582446 -0.17542584 -0.011124244 0.011816287 -516.19064 0 4400 -516.19064 -516.19064 0.0012106387 -0.0016089659 0.0033112474 0.0019296347 -516.19064 0 4476 -516.19064 -516.19064 -0.00075328576 -0.0051738836 -0.0079699714 0.010883998 -516.19064 0 Loop time of 2.5453 on 1 procs for 1887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.398405998 -516.190642118 -516.190642118 Force two-norm initial, final = 21.1215 1.14839e-05 Force max component initial, final = 18.3764 8.5953e-06 Final line search alpha, max atom move = 1 8.5953e-06 Iterations, force evaluations = 1887 3773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9002 | 1.9002 | 1.9002 | 0.0 | 74.65 Neigh | 0.34463 | 0.34463 | 0.34463 | 0.0 | 13.54 Comm | 0.088574 | 0.088574 | 0.088574 | 0.0 | 3.48 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2115 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 638 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4476 -516.10772 -516.10772 740.62094 172.64333 171.7883 1877.4312 -516.10772 0 4500 -516.11185 -516.11185 -30.163266 -139.89396 -158.21691 207.62107 -516.11185 0 4600 -516.11359 -516.11359 -62.962491 -54.41645 -137.48128 3.0102584 -516.11359 0 4700 -516.11372 -516.11372 0.02452891 -3.1847119 0.24791691 3.0103817 -516.11372 0 4800 -516.11372 -516.11372 -0.65384168 -0.23819203 -0.46096105 -1.2623719 -516.11372 0 4900 -516.11372 -516.11372 -2.3597098 -1.1563481 -2.5213118 -3.4014697 -516.11372 0 5000 -516.11372 -516.11372 -0.48933136 -0.057898519 -0.62034053 -0.78975502 -516.11372 0 5100 -516.11372 -516.11372 -0.0056095618 -0.002364214 -0.00038326578 -0.014081206 -516.11372 0 5121 -516.11372 -516.11372 -0.0013655704 -0.0032861738 0.012470077 -0.013280614 -516.11372 0 Loop time of 0.828105 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.107718322 -516.113716253 -516.113716253 Force two-norm initial, final = 1.50615 1.65428e-05 Force max component initial, final = 1.4825 1.04848e-05 Final line search alpha, max atom move = 1 1.04848e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67506 | 0.67506 | 0.67506 | 0.0 | 81.52 Neigh | 0.053681 | 0.053681 | 0.053681 | 0.0 | 6.48 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 3.09 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.09 Other | | 0.07279 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5121 -515.80486 -515.80486 1501.7433 -2210.6863 3028.7303 3687.1857 -515.80486 0 5200 -515.85136 -515.85136 -131.8315 -256.14724 -28.674239 -110.67303 -515.85136 0 5300 -515.85178 -515.85178 -0.454153 -0.99198402 -0.20828535 -0.16218963 -515.85178 0 5400 -515.85178 -515.85178 -0.463787 -2.0577857 -0.60511868 1.2715434 -515.85178 0 5500 -515.85178 -515.85178 0.0014143118 -0.00046096099 0.0031496968 0.0015541995 -515.85178 0 5505 -515.85178 -515.85178 -4.3988777e-05 0.0025224226 -0.0021330795 -0.00052130938 -515.85178 0 Loop time of 0.499489 on 1 procs for 384 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.804858838 -515.851776087 -515.851776087 Force two-norm initial, final = 4.31351 3.20275e-06 Force max component initial, final = 2.91323 1.99651e-06 Final line search alpha, max atom move = 1 1.99651e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38974 | 0.38974 | 0.38974 | 0.0 | 78.03 Neigh | 0.051126 | 0.051126 | 0.051126 | 0.0 | 10.24 Comm | 0.016394 | 0.016394 | 0.016394 | 0.0 | 3.28 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.04166 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 89 Dangerous builds = 51 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5505 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5505 -515.85164 -515.85164 0.51273484 -1.0131725 0.8462036 1.7051734 -515.85164 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 5505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5505 -515.85164 -515.85164 0.51273484 -1.0131725 0.8462036 1.7051734 -515.85164 0 5594 -515.85164 -515.85164 0.0018914468 0.0016133247 0.0034396271 0.00062138854 -515.85164 0 Loop time of 0.09726 on 1 procs for 89 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851642471 -515.851642539 -515.851642539 Force two-norm initial, final = 0.00209873 6.96177e-06 Force max component initial, final = 0.00134831 2.71977e-06 Final line search alpha, max atom move = 1 2.71977e-06 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085718 | 0.085718 | 0.085718 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026789 | 0.0026789 | 0.0026789 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.13 Other | | 0.008734 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5594 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5594 -515.85159 -515.85159 0.13295219 -0.35702602 0.27414204 0.48174056 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 5594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5594 -515.85159 -515.85159 0.13295219 -0.35702602 0.27414204 0.48174056 -515.85159 0 5600 -515.85159 -515.85159 0.00036870841 1.7301234 1.1152039 -2.8442213 -515.85159 0 5655 -515.85159 -515.85159 -0.014185444 -0.019659528 -0.016720337 -0.006176468 -515.85159 0 Loop time of 0.063534 on 1 procs for 61 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851591283 -515.851591342 -515.851591342 Force two-norm initial, final = 0.00123526 2.59805e-05 Force max component initial, final = 0.000380921 1.55451e-05 Final line search alpha, max atom move = 1 1.55451e-05 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056121 | 0.056121 | 0.056121 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 2.70 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.10 Other | | 0.00562 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5655 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5655 -515.85162 -515.85162 -0.26583641 0.28073489 -0.32439064 -0.75385347 -515.85162 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 5655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5655 -515.85162 -515.85162 -0.26583641 0.28073489 -0.32439064 -0.75385347 -515.85162 0 5700 -515.85162 -515.85162 -0.0030768502 -0.018466285 -0.0098460134 0.019081748 -515.85162 0 5800 -515.85162 -515.85162 -0.00039085096 -0.0004069026 -0.00023083677 -0.00053481352 -515.85162 0 5900 -515.85162 -515.85162 -0.00010427407 -9.4037135e-05 -0.00013983753 -7.8947534e-05 -515.85162 0 6000 -515.85162 -515.85162 -2.5062899e-06 -6.2306944e-06 -4.375364e-06 3.0871887e-06 -515.85162 0 6100 -515.85162 -515.85162 -3.3619783e-09 6.3842212e-09 -5.0023209e-08 3.3553053e-08 -515.85162 0 6162 -515.85162 -515.85162 -6.6808216e-09 -9.5135852e-09 -5.7908961e-09 -4.7379836e-09 -515.85162 0 Loop time of 0.609493 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851622458 -515.851622517 -515.851622517 Force two-norm initial, final = 0.00131554 1.25961e-11 Force max component initial, final = 0.000596085 7.52256e-12 Final line search alpha, max atom move = 1 7.52256e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53449 | 0.53449 | 0.53449 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017069 | 0.017069 | 0.017069 | 0.0 | 2.80 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.10 Other | | 0.05722 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6162 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6162 -515.8516 -515.8516 0.17218118 -0.23459206 0.2262292 0.5249064 -515.8516 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 6162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6162 -515.8516 -515.8516 0.17218118 -0.23459206 0.2262292 0.5249064 -515.8516 0 6200 -515.8516 -515.8516 -0.13042404 -0.1427108 -0.13517002 -0.11339129 -515.8516 0 6300 -515.8516 -515.8516 -5.8642545e-05 -0.00017250777 -8.3094285e-05 7.9674419e-05 -515.8516 0 6309 -515.8516 -515.8516 -0.00015159453 0.00096883623 -0.0010566092 -0.00036701062 -515.8516 0 Loop time of 0.172756 on 1 procs for 147 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851596618 -515.851596634 -515.851596634 Force two-norm initial, final = 0.00075158 1.18576e-06 Force max component initial, final = 0.000415053 8.35479e-07 Final line search alpha, max atom move = 1 8.35479e-07 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15156 | 0.15156 | 0.15156 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048821 | 0.0048821 | 0.0048821 | 0.0 | 2.83 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.10 Other | | 0.0161 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6309 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6309 -515.85159 -515.85159 0.07892883 -0.065129309 0.080351575 0.22156423 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 6309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6309 -515.85159 -515.85159 0.07892883 -0.065129309 0.080351575 0.22156423 -515.85159 0 6400 -515.85159 -515.85159 -0.00048255553 0.00091710532 -0.00022132791 -0.002143444 -515.85159 0 6500 -515.85159 -515.85159 8.4077134e-07 -6.197478e-05 5.2184269e-05 1.2312825e-05 -515.85159 0 6600 -515.85159 -515.85159 1.9813501e-08 -5.8140435e-08 2.7189834e-08 9.0391104e-08 -515.85159 0 6608 -515.85159 -515.85159 1.0674711e-07 -1.448816e-09 4.5871987e-08 2.7581817e-07 -515.85159 0 Loop time of 0.367677 on 1 procs for 299 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851591327 -515.851591342 -515.851591342 Force two-norm initial, final = 0.000589301 2.23242e-10 Force max component initial, final = 0.000175195 2.18094e-10 Final line search alpha, max atom move = 1 2.18094e-10 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3216 | 0.3216 | 0.3216 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010303 | 0.010303 | 0.010303 | 0.0 | 2.80 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.11 Other | | 0.03531 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6608 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6608 -515.85161 -515.85161 -0.019396577 0.094731871 -0.062983779 -0.089937821 -515.85161 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 6608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6608 -515.85161 -515.85161 -0.019396577 0.094731871 -0.062983779 -0.089937821 -515.85161 0 6700 -515.85161 -515.85161 0.0062808509 0.012142493 0.0030450216 0.0036550378 -515.85161 0 6794 -515.85161 -515.85161 1.3275596e-05 2.1182094e-05 2.108251e-05 -2.4378171e-06 -515.85161 0 Loop time of 0.219855 on 1 procs for 186 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85160663 -515.851606645 -515.851606645 Force two-norm initial, final = 0.000567433 2.75515e-08 Force max component initial, final = 0.000151965 1.67491e-08 Final line search alpha, max atom move = 1 1.67491e-08 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19284 | 0.19284 | 0.19284 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061307 | 0.0061307 | 0.0061307 | 0.0 | 2.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.11 Other | | 0.02062 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6794 -515.8516 -515.8516 0.021518256 -0.068228709 0.049478685 0.083304792 -515.8516 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 6794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6794 -515.8516 -515.8516 0.021518256 -0.068228709 0.049478685 0.083304792 -515.8516 0 6800 -515.8516 -515.8516 0.01208798 0.13079824 0.024475884 -0.11901018 -515.8516 0 6900 -515.8516 -515.8516 0.00010562586 3.8978121e-05 0.00015188915 0.00012601031 -515.8516 0 7000 -515.8516 -515.8516 -2.6868843e-08 4.1397218e-07 2.9869127e-07 -7.9326998e-07 -515.8516 0 7061 -515.8516 -515.8516 1.8631629e-08 1.9210777e-08 1.410527e-08 2.2578841e-08 -515.8516 0 Loop time of 0.31673 on 1 procs for 267 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851596415 -515.851596419 -515.851596419 Force two-norm initial, final = 0.000294149 3.02541e-11 Force max component initial, final = 7.98559e-05 1.78535e-11 Final line search alpha, max atom move = 1 1.78535e-11 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2779 | 0.2779 | 0.2779 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087316 | 0.0087316 | 0.0087316 | 0.0 | 2.76 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.10 Other | | 0.02974 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7061 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7061 -515.85159 -515.85159 -0.002193468 -0.026553167 0.013518299 0.0064544639 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7061 -515.85159 -515.85159 -0.002193468 -0.026553167 0.013518299 0.0064544639 -515.85159 0 7100 -515.85159 -515.85159 -0.0015922192 -0.011421 -0.0034206485 0.010064991 -515.85159 0 7150 -515.85159 -515.85159 -0.00020897603 -0.0040802484 0.0027119158 0.00074140456 -515.85159 0 Loop time of 0.113424 on 1 procs for 89 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851591338 -515.851591342 -515.851591342 Force two-norm initial, final = 0.000278379 4.14157e-06 Force max component initial, final = 7.21064e-05 3.22632e-06 Final line search alpha, max atom move = 1 3.22632e-06 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099478 | 0.099478 | 0.099478 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031364 | 0.0031364 | 0.0031364 | 0.0 | 2.77 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.10 Other | | 0.01066 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7150 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7150 -515.85159 -515.85159 -0.028223575 0.007794144 -0.020026677 -0.072438194 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7150 -515.85159 -515.85159 -0.028223575 0.007794144 -0.020026677 -0.072438194 -515.85159 0 7200 -515.85159 -515.85159 0.029349121 0.037136531 0.031782615 0.019128218 -515.85159 0 7300 -515.85159 -515.85159 1.6248568e-05 3.4289016e-05 -5.7627122e-06 2.02194e-05 -515.85159 0 7400 -515.85159 -515.85159 -2.1966228e-07 -4.8635389e-08 -2.2000712e-07 -3.9034432e-07 -515.85159 0 7431 -515.85159 -515.85159 1.5195642e-08 3.7549858e-08 9.1803373e-10 7.119035e-09 -515.85159 0 Loop time of 0.336444 on 1 procs for 281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85159141 -515.851591413 -515.851591413 Force two-norm initial, final = 0.000283387 3.1734e-11 Force max component initial, final = 7.42579e-05 2.96913e-11 Final line search alpha, max atom move = 1 2.96913e-11 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29502 | 0.29502 | 0.29502 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093532 | 0.0093532 | 0.0093532 | 0.0 | 2.78 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.10 Other | | 0.03168 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7431 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7431 -515.85159 -515.85159 0.017167668 -0.010773494 0.015836028 0.04644047 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7431 -515.85159 -515.85159 0.017167668 -0.010773494 0.015836028 0.04644047 -515.85159 0 7500 -515.85159 -515.85159 0.00076438478 0.0066116916 -0.0026579782 -0.0016605591 -515.85159 0 7600 -515.85159 -515.85159 -1.0305421e-07 1.5922479e-06 1.1523387e-06 -3.0537492e-06 -515.85159 0 7647 -515.85159 -515.85159 -1.4451216e-09 4.071426e-09 -4.9255833e-09 -3.4812076e-09 -515.85159 0 Loop time of 0.267889 on 1 procs for 216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590733 -515.851590734 -515.851590734 Force two-norm initial, final = 0.000144535 1.65837e-11 Force max component initial, final = 3.81707e-05 4.18829e-12 Final line search alpha, max atom move = 1 4.18829e-12 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23433 | 0.23433 | 0.23433 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074983 | 0.0074983 | 0.0074983 | 0.0 | 2.80 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.11 Other | | 0.02573 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7647 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7647 -515.85159 -515.85159 0.010823414 -0.0011181858 0.0069000273 0.0266884 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7647 -515.85159 -515.85159 0.010823414 -0.0011181858 0.0069000273 0.0266884 -515.85159 0 7663 -515.85159 -515.85159 -0.00065700921 0.0065824508 0.00037194258 -0.008925421 -515.85159 0 Loop time of 0.0183742 on 1 procs for 16 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 = -515.851591341 -515.851591342 -515.851591342 Force two-norm initial, final = 0.000140389 1.28294e-05 Force max component initial, final = 3.61681e-05 7.05749e-06 Final line search alpha, max atom move = 1 7.05749e-06 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016166 | 0.016166 | 0.016166 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001688 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7663 -515.85159 -515.85159 -0.005265834 0.005959965 -0.0019566308 -0.019800836 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7663 -515.85159 -515.85159 -0.005265834 0.005959965 -0.0019566308 -0.019800836 -515.85159 0 7700 -515.85159 -515.85159 1.9703261e-05 -0.00015580386 0.00013224144 8.2672204e-05 -515.85159 0 7800 -515.85159 -515.85159 -4.7451567e-07 -1.0245089e-07 -3.6477116e-07 -9.5632495e-07 -515.85159 0 7885 -515.85159 -515.85159 3.9017223e-08 7.6789473e-08 -1.2160756e-08 5.2422953e-08 -515.85159 0 Loop time of 0.257556 on 1 procs for 222 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590877 -515.851590877 -515.851590877 Force two-norm initial, final = 7.16824e-05 7.81903e-11 Force max component initial, final = 1.77474e-05 6.07188e-11 Final line search alpha, max atom move = 1 6.07188e-11 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22624 | 0.22624 | 0.22624 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071383 | 0.0071383 | 0.0071383 | 0.0 | 2.77 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.10 Other | | 0.02388 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7885 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7885 -515.85159 -515.85159 -0.0062207389 0.0017364375 -0.0045722417 -0.015826413 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7885 -515.85159 -515.85159 -0.0062207389 0.0017364375 -0.0045722417 -0.015826413 -515.85159 0 7900 -515.85159 -515.85159 0.00022824857 -0.00063336875 -0.00011072171 0.0014288362 -515.85159 0 8000 -515.85159 -515.85159 2.2319345e-06 1.3612978e-05 7.8413454e-06 -1.475852e-05 -515.85159 0 8083 -515.85159 -515.85159 -2.8114111e-08 -1.0653801e-08 -4.7192095e-08 -2.6496435e-08 -515.85159 0 Loop time of 0.213822 on 1 procs for 198 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590734 -515.851590734 -515.851590734 Force two-norm initial, final = 7.05935e-05 4.90317e-11 Force max component initial, final = 1.83368e-05 3.73156e-11 Final line search alpha, max atom move = 1 3.73156e-11 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18855 | 0.18855 | 0.18855 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058739 | 0.0058739 | 0.0058739 | 0.0 | 2.75 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.10 Other | | 0.01914 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8083 -515.85159 -515.85159 -0.00784288 0.0040992362 -0.0068069971 -0.020820879 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8083 -515.85159 -515.85159 -0.00784288 0.0040992362 -0.0068069971 -0.020820879 -515.85159 0 8100 -515.85159 -515.85159 0.0038226313 0.0051571813 0.0024839292 0.0038267834 -515.85159 0 8200 -515.85159 -515.85159 6.1724632e-07 1.8631485e-05 -2.203165e-05 5.2519039e-06 -515.85159 0 8289 -515.85159 -515.85159 -3.879656e-08 -3.7130315e-08 -6.3139455e-08 -1.611991e-08 -515.85159 0 Loop time of 0.235537 on 1 procs for 206 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590913 -515.851590913 -515.851590913 Force two-norm initial, final = 7.16415e-05 6.49219e-11 Force max component initial, final = 1.88422e-05 4.99255e-11 Final line search alpha, max atom move = 1 4.99255e-11 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20688 | 0.20688 | 0.20688 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065284 | 0.0065284 | 0.0065284 | 0.0 | 2.77 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.11 Other | | 0.02183 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8289 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8289 -515.85159 -515.85159 0.0041243163 -0.0023452642 0.0036828808 0.011035332 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8289 -515.85159 -515.85159 0.0041243163 -0.0023452642 0.0036828808 0.011035332 -515.85159 0 8300 -515.85159 -515.85159 0.00067759387 -0.00020379141 0.00051953569 0.0017170373 -515.85159 0 8400 -515.85159 -515.85159 -1.4661922e-07 -2.194962e-07 -2.3760299e-07 1.7241538e-08 -515.85159 0 8456 -515.85159 -515.85159 -1.7030778e-09 -7.6624955e-09 1.501137e-08 -1.2458108e-08 -515.85159 0 Loop time of 0.200443 on 1 procs for 167 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590783 -515.851590783 -515.851590783 Force two-norm initial, final = 3.59768e-05 8.58544e-11 Force max component initial, final = 9.48425e-06 2.01924e-11 Final line search alpha, max atom move = 1 2.01924e-11 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17569 | 0.17569 | 0.17569 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055997 | 0.0055997 | 0.0055997 | 0.0 | 2.79 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.10 Other | | 0.01892 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8456 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8456 -515.85159 -515.85159 0.0037171558 -0.0017549992 0.0031238976 0.009782569 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8456 -515.85159 -515.85159 0.0037171558 -0.0017549992 0.0031238976 0.009782569 -515.85159 0 8500 -515.85159 -515.85159 -1.7985277e-05 6.6043874e-05 -0.00012272187 2.7221614e-06 -515.85159 0 8596 -515.85159 -515.85159 3.3290705e-06 5.3932024e-06 1.3877865e-06 3.2062226e-06 -515.85159 0 Loop time of 0.17183 on 1 procs for 140 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590734 -515.851590734 -515.851590734 Force two-norm initial, final = 3.56741e-05 5.09335e-09 Force max component initial, final = 9.35791e-06 4.2645e-09 Final line search alpha, max atom move = 1 4.2645e-09 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15055 | 0.15055 | 0.15055 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004822 | 0.004822 | 0.004822 | 0.0 | 2.81 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.09 Other | | 0.01629 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8596 -515.85159 -515.85159 0.0033132879 -0.0011593839 0.002566211 0.0085330365 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8596 -515.85159 -515.85159 0.0033132879 -0.0011593839 0.002566211 0.0085330365 -515.85159 0 8600 -515.85159 -515.85159 2.9456652e-05 -0.00514222 0.0074847689 -0.0022541789 -515.85159 0 8683 -515.85159 -515.85159 -3.3102285e-05 -0.00015676413 -0.00013706096 0.00019451824 -515.85159 0 Loop time of 0.107699 on 1 procs for 87 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590765 -515.851590765 -515.851590765 Force two-norm initial, final = 3.54122e-05 2.28427e-07 Force max component initial, final = 9.23155e-06 1.53809e-07 Final line search alpha, max atom move = 1 1.53809e-07 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094126 | 0.094126 | 0.094126 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031195 | 0.0031195 | 0.0031195 | 0.0 | 2.90 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.09 Other | | 0.01034 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8683 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8683 -515.85159 -515.85159 -0.0016373517 0.00035172454 -0.0013496072 -0.0039141725 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8683 -515.85159 -515.85159 -0.0016373517 0.00035172454 -0.0013496072 -0.0039141725 -515.85159 0 8700 -515.85159 -515.85159 -0.00028844139 -0.00056503012 -0.00048280727 0.00018251322 -515.85159 0 8800 -515.85159 -515.85159 -1.3694589e-07 -1.4505077e-07 -1.7097014e-07 -9.4816771e-08 -515.85159 0 8874 -515.85159 -515.85159 1.2743409e-08 1.5873991e-08 -1.5385098e-10 2.2510087e-08 -515.85159 0 Loop time of 0.227242 on 1 procs for 191 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85159074 -515.85159074 -515.85159074 Force two-norm initial, final = 1.76544e-05 2.69882e-11 Force max component initial, final = 4.60503e-06 1.77991e-11 Final line search alpha, max atom move = 1 1.77991e-11 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19895 | 0.19895 | 0.19895 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063179 | 0.0063179 | 0.0063179 | 0.0 | 2.78 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.11 Other | | 0.02169 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8874 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8874 -515.85159 -515.85159 -0.0017060358 0.00065605644 -0.0013523106 -0.0044218532 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8874 -515.85159 -515.85159 -0.0017060358 0.00065605644 -0.0013523106 -0.0044218532 -515.85159 0 8900 -515.85159 -515.85159 -5.1651054e-05 0.0012419084 0.00065483396 -0.0020516955 -515.85159 0 9000 -515.85159 -515.85159 -5.8190691e-07 -5.5423488e-07 -5.6800653e-07 -6.2347933e-07 -515.85159 0 9062 -515.85159 -515.85159 2.0945296e-07 2.9892461e-07 2.4854266e-07 8.0891621e-08 -515.85159 0 Loop time of 0.229519 on 1 procs for 188 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590734 -515.851590734 -515.851590734 Force two-norm initial, final = 1.77368e-05 3.14739e-10 Force max component initial, final = 4.63158e-06 2.36365e-10 Final line search alpha, max atom move = 1 2.36365e-10 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20108 | 0.20108 | 0.20108 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062745 | 0.0062745 | 0.0062745 | 0.0 | 2.73 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.10 Other | | 0.0219 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9062 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9062 -515.85159 -515.85159 -0.0018076379 0.00080389409 -0.0014918263 -0.0047349816 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 9062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9062 -515.85159 -515.85159 -0.0018076379 0.00080389409 -0.0014918263 -0.0047349816 -515.85159 0 9100 -515.85159 -515.85159 0.0011306058 0.0005014015 0.0018866195 0.0010037965 -515.85159 0 9171 -515.85159 -515.85159 3.7384403e-06 2.6397223e-06 1.9050271e-06 6.6705716e-06 -515.85159 0 Loop time of 0.128089 on 1 procs for 109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590749 -515.851590749 -515.851590749 Force two-norm initial, final = 1.78024e-05 5.9757e-09 Force max component initial, final = 4.66317e-06 5.27454e-09 Final line search alpha, max atom move = 1 5.27454e-09 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11231 | 0.11231 | 0.11231 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035851 | 0.0035851 | 0.0035851 | 0.0 | 2.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.10 Other | | 0.01204 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9171 -515.85159 -515.85159 0.00092034492 -0.00041763298 0.00076540909 0.0024132586 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 9171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9171 -515.85159 -515.85159 0.00092034492 -0.00041763298 0.00076540909 0.0024132586 -515.85159 0 9200 -515.85159 -515.85159 -1.6922096e-05 0.00057251603 -0.00071959457 9.6312247e-05 -515.85159 0 9300 -515.85159 -515.85159 -6.7662777e-08 -4.205328e-08 -7.3872323e-08 -8.7062729e-08 -515.85159 0 9362 -515.85159 -515.85159 -9.912478e-08 -1.2849098e-07 -1.5202769e-07 -1.6855669e-08 -515.85159 0 Loop time of 0.234755 on 1 procs for 191 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590739 -515.851590739 -515.851590739 Force two-norm initial, final = 8.91068e-06 1.58244e-10 Force max component initial, final = 2.33554e-06 1.20211e-10 Final line search alpha, max atom move = 1 1.20211e-10 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2057 | 0.2057 | 0.2057 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065849 | 0.0065849 | 0.0065849 | 0.0 | 2.81 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.10 Other | | 0.0222 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9362 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9362 -515.85159 -515.85159 0.00089105757 -0.00038351231 0.00072841076 0.0023282743 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 9362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9362 -515.85159 -515.85159 0.00089105757 -0.00038351231 0.00072841076 0.0023282743 -515.85159 0 9400 -515.85159 -515.85159 4.351822e-06 -4.0112677e-05 5.9584007e-05 -6.4158632e-06 -515.85159 0 9500 -515.85159 -515.85159 3.7188686e-08 1.67975e-07 -2.148056e-07 1.5839666e-07 -515.85159 0 9535 -515.85159 -515.85159 8.9247384e-09 1.9743238e-08 -1.5303311e-09 8.5613087e-09 -515.85159 0 Loop time of 0.201972 on 1 procs for 173 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590734 -515.851590734 -515.851590734 Force two-norm initial, final = 8.89274e-06 2.38582e-11 Force max component initial, final = 2.32763e-06 1.56113e-11 Final line search alpha, max atom move = 1 1.56113e-11 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17735 | 0.17735 | 0.17735 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055556 | 0.0055556 | 0.0055556 | 0.0 | 2.75 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.11 Other | | 0.01881 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9535 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9535 -515.85159 -515.85159 0.00086571576 -0.00034647564 0.00069362012 0.0022500028 -515.85159 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 9535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9535 -515.85159 -515.85159 0.00086571576 -0.00034647564 0.00069362012 0.0022500028 -515.85159 0 9551 -515.85159 -515.85159 0.00027859604 0.00029716144 0.00028423565 0.00025439104 -515.85159 0 Loop time of 0.0182691 on 1 procs for 16 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851590734 -515.851590734 -515.851590734 Force two-norm initial, final = 8.87635e-06 5.86668e-07 Force max component initial, final = 2.31974e-06 2.34971e-07 Final line search alpha, max atom move = 1 2.34971e-07 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016076 | 0.016076 | 0.016076 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001674 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:12 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 ***********************************************************